iterations/neb0_image03_iter18_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 2024.09.18 18:47:29
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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.80 19 2.80
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 10 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.161 0.663 0.001- 9 2.77 10 2.77 16 2.77 14 2.77 3 2.77 4 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 13 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 14 2.77 13 2.77 16 2.77 2 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 5 2.77 8 2.77 15 2.77 12 2.77 10 2.77 14 2.77 20 2.80 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 20 2.77 28 2.77
21 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 39 2.76 35 2.76 33 2.77 31 2.77 24 2.77 27 2.77 20 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 33 2.77 31 2.77 26 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.76 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.79 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 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 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 31 2.78
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.77 35 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77
39 2.78 51 2.79 49 2.79 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.80
35 0.079 0.329 0.158- 22 2.76 33 2.77 34 2.77 24 2.77 39 2.77 20 2.77 36 2.77 51 2.77
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 30 2.76 31 2.76 48 2.77 21 2.77 42 2.77 40 2.77 33 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 45 2.77 36 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 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
36 2.78 55 2.78 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 43 2.77 36 2.77 19 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 47 2.77 42 2.77 34 2.77
45 2.77 53 2.78 49 2.81 62 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 48 2.77 18 2.77 36 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 53 2.77 45 2.77 43 2.77 40 2.77
46 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 42 2.77 37 2.77 29 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 42 2.79 62 2.79 33 2.79 51 2.81 43 2.81
53 2.81
50 0.412 0.160 0.236- 56 2.76 61 2.77 52 2.78 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.77 50 2.78 55 2.79 33 2.79 53 2.80 34 2.80
49 2.81
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.78 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.66 63 2.76 47 2.77 54 2.77 62 2.78 43 2.78 34 2.79 51 2.80
55 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.78 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 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 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 52 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.77 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.82
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.79 45 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.565 0.358 0.321- 69 1.61 66 2.08
66 0.447 0.571 0.309- 69 0.97 65 2.08 62 2.27
67 0.253 0.495 0.325- 70 0.97 68 1.52
68 0.116 0.632 0.324- 70 0.97 67 1.52 53 2.66
69 0.429 0.509 0.327- 66 0.97 65 1.61
70 0.158 0.535 0.314- 67 0.97 68 0.97
71 0.608 0.365 0.376-
72 0.313 0.499 0.392-
73 0.455 0.480 0.391-
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)
0.661122370 0.663067730 0.001066220
0.411159540 0.912982250 0.000958140
0.411205870 0.662993760 0.001140000
0.161142950 0.913080360 0.001054170
0.911221560 0.412901170 0.001120790
0.911164180 0.162987960 0.001090690
0.661211400 0.412986660 0.001051920
0.161051610 0.163043160 0.001052860
0.911163660 0.913044260 0.001192890
0.911115670 0.663029770 0.001122740
0.661129580 0.912984810 0.001085640
0.161130330 0.663006480 0.001149870
0.661253270 0.162903620 0.001088420
0.411194800 0.412984440 0.001145880
0.411192550 0.163005550 0.001133010
0.161151060 0.412984660 0.001110850
0.744590360 0.746094850 0.079998370
0.744619270 0.496204770 0.079979350
0.494528510 0.746278770 0.080092140
0.994878370 0.496210630 0.080133210
0.494462590 0.996167740 0.080006900
0.244536410 0.246517640 0.080144100
0.244648300 0.996307560 0.079877320
0.994879480 0.246523560 0.080209460
0.494237070 0.496381630 0.080084160
0.244550150 0.745999980 0.080118480
0.244391160 0.496244470 0.080213190
0.994871920 0.745727470 0.080110680
0.744595050 0.246230810 0.079994620
0.744570970 0.996156600 0.080054350
0.494128630 0.246389100 0.080109410
0.994866150 0.995722200 0.080156400
0.328197470 0.329222280 0.157873470
0.078187800 0.578963060 0.157555520
0.078733520 0.329165970 0.157957830
0.828031160 0.578656310 0.157412140
0.578436100 0.079247540 0.157584190
0.578187030 0.828848170 0.157509540
0.328244530 0.078775110 0.157466680
0.828039760 0.829273400 0.157383000
0.578391850 0.578355540 0.157676200
0.578555040 0.328813090 0.157479370
0.328483190 0.578656960 0.157795700
0.828091920 0.328868050 0.157599340
0.328012530 0.829166440 0.157440820
0.077848000 0.079084270 0.157420260
0.078423410 0.828504060 0.157798930
0.827881500 0.079281240 0.157630420
0.414635920 0.409600790 0.236649200
0.412450060 0.160287390 0.236432810
0.160918460 0.410977090 0.236538160
0.662061880 0.161677660 0.237588900
0.161684930 0.663165630 0.235932800
0.910949980 0.912347770 0.236579800
0.909334580 0.662695140 0.235765960
0.661522430 0.911650500 0.236524260
0.162012010 0.160478780 0.236478390
0.911067450 0.411350920 0.236538250
0.911986190 0.161343850 0.236590550
0.662265070 0.410920560 0.237567700
0.412098810 0.911062390 0.236588280
0.412879870 0.661869780 0.237037210
0.162210070 0.911961590 0.236535110
0.661666790 0.661375720 0.236654440
0.564921930 0.358415070 0.321087380
0.446870680 0.571452610 0.308993260
0.253101000 0.494809830 0.325166580
0.116114520 0.631790450 0.323719340
0.428719280 0.508966190 0.327074040
0.157574040 0.534746310 0.314346410
0.608035930 0.365017340 0.375668100
0.312793500 0.498693780 0.392432540
0.454579200 0.479636380 0.390862280
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)
0.66112237 0.66306773 0.00106622
0.41115954 0.91298225 0.00095814
0.41120587 0.66299376 0.00114000
0.16114295 0.91308036 0.00105417
0.91122156 0.41290117 0.00112079
0.91116418 0.16298796 0.00109069
0.66121140 0.41298666 0.00105192
0.16105161 0.16304316 0.00105286
0.91116366 0.91304426 0.00119289
0.91111567 0.66302977 0.00112274
0.66112958 0.91298481 0.00108564
0.16113033 0.66300648 0.00114987
0.66125327 0.16290362 0.00108842
0.41119480 0.41298444 0.00114588
0.41119255 0.16300555 0.00113301
0.16115106 0.41298466 0.00111085
0.74459036 0.74609485 0.07999837
0.74461927 0.49620477 0.07997935
0.49452851 0.74627877 0.08009214
0.99487837 0.49621063 0.08013321
0.49446259 0.99616774 0.08000690
0.24453641 0.24651764 0.08014410
0.24464830 0.99630756 0.07987732
0.99487948 0.24652356 0.08020946
0.49423707 0.49638163 0.08008416
0.24455015 0.74599998 0.08011848
0.24439116 0.49624447 0.08021319
0.99487192 0.74572747 0.08011068
0.74459505 0.24623081 0.07999462
0.74457097 0.99615660 0.08005435
0.49412863 0.24638910 0.08010941
0.99486615 0.99572220 0.08015640
0.32819747 0.32922228 0.15787347
0.07818780 0.57896306 0.15755552
0.07873352 0.32916597 0.15795783
0.82803116 0.57865631 0.15741214
0.57843610 0.07924754 0.15758419
0.57818703 0.82884817 0.15750954
0.32824453 0.07877511 0.15746668
0.82803976 0.82927340 0.15738300
0.57839185 0.57835554 0.15767620
0.57855504 0.32881309 0.15747937
0.32848319 0.57865696 0.15779570
0.82809192 0.32886805 0.15759934
0.32801253 0.82916644 0.15744082
0.07784800 0.07908427 0.15742026
0.07842341 0.82850406 0.15779893
0.82788150 0.07928124 0.15763042
0.41463592 0.40960079 0.23664920
0.41245006 0.16028739 0.23643281
0.16091846 0.41097709 0.23653816
0.66206188 0.16167766 0.23758890
0.16168493 0.66316563 0.23593280
0.91094998 0.91234777 0.23657980
0.90933458 0.66269514 0.23576596
0.66152243 0.91165050 0.23652426
0.16201201 0.16047878 0.23647839
0.91106745 0.41135092 0.23653825
0.91198619 0.16134385 0.23659055
0.66226507 0.41092056 0.23756770
0.41209881 0.91106239 0.23658828
0.41287987 0.66186978 0.23703721
0.16221007 0.91196159 0.23653511
0.66166679 0.66137572 0.23665444
0.56492193 0.35841507 0.32108738
0.44687068 0.57145261 0.30899326
0.25310100 0.49480983 0.32516658
0.11611452 0.63179045 0.32371934
0.42871928 0.50896619 0.32707404
0.15757404 0.53474631 0.31434641
0.60803593 0.36501734 0.37566810
0.31279350 0.49869378 0.39243254
0.45457920 0.47963638 0.39086228
position of ions in cartesian coordinates (Angst):
11.00547931 6.36646897 0.03097626
9.61955509 8.76603234 0.02783628
8.23427024 6.36575875 0.03311975
6.84819025 8.76697435 0.03062618
12.39151816 3.96448563 0.03256165
11.00550080 1.56493484 0.03168718
9.62015466 3.96530647 0.03056081
2.68938443 1.56546484 0.03058812
15.16339406 8.76662773 0.03465633
13.77691937 6.36610450 0.03261830
12.39096189 8.76605692 0.03154046
5.46177848 6.36588088 0.03340650
8.23429623 1.56412504 0.03162123
6.84823353 3.96528515 0.03329058
5.46246330 1.56510373 0.03291667
4.07602504 3.96528726 0.03227287
12.39113711 7.16365689 2.32414559
11.00620466 4.76432818 2.32359301
9.61974617 7.16542280 2.32686983
13.78083453 4.76438445 2.32806302
11.00426214 9.56474086 2.32439341
4.07770853 2.36694810 2.32837940
8.23537140 9.56608334 2.32062880
12.39671924 2.36700494 2.33027826
8.23122289 4.76602631 2.32663800
6.84671586 7.16274599 2.32763508
5.46044616 4.76470936 2.33038663
15.16394696 7.16012948 2.32740847
9.62021818 2.36419409 2.32403664
13.77712676 9.56463389 2.32577194
6.84419973 2.36571392 2.32737157
16.54971609 9.56046299 2.32873674
5.46371923 3.16103972 4.58660507
4.07631258 5.55893492 4.57736785
2.69762544 3.16049906 4.58905593
12.38804980 5.55598965 4.57320232
6.85236739 0.76089814 4.57820078
11.00497901 7.95821591 4.57603202
4.07589980 0.75636209 4.57478684
13.77742826 7.96229877 4.57235573
9.61865665 5.55310179 4.58087390
8.23714002 3.15711087 4.57515551
6.84961547 5.55599589 4.58434566
11.00403490 3.15763857 4.57864093
8.23308389 7.96127179 4.57403554
1.30149256 0.75933050 4.57343822
5.46224263 7.95491192 4.58443950
9.61813018 0.76122171 4.57954388
6.86762779 3.93279691 6.87523002
5.46133721 1.53900522 6.86894336
4.06231736 3.94601151 6.87200404
8.23646516 1.55235394 6.90253057
5.46880951 6.36740896 6.85441687
15.15716406 8.75994036 6.87321378
13.75531760 6.36289154 6.84956976
12.38792070 8.75324550 6.87160021
2.68581678 1.54084285 6.87026757
12.38121583 3.94960085 6.87200665
11.00550030 1.54914886 6.87352609
9.62038327 3.94546873 6.90191466
9.61932604 8.74759874 6.87346014
8.24659898 6.35496681 6.88650264
6.85381946 8.75623244 6.87191543
11.00213566 6.35022308 6.87538225
8.25008818 3.44133536 9.32836279
8.12222867 5.48682306 8.97699944
5.54905842 4.75093461 9.44687339
4.78964826 6.06615903 9.40482758
7.57459563 4.88685742 9.50228971
4.71134651 5.13438618 9.13252136
8.76468810 3.50472729 10.91406435
6.23239363 4.78822650 11.40111176
7.69871365 4.60524618 11.35549192
--------------------------------------------------------------------------------------------------------
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 4627 (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) : 0.4225268E+04 (-0.2538114E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14428.078653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194765
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404744.12301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50884676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00176201
eigenvalues EBANDS = 2482.03651507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.26805853 eV
energy without entropy = 4225.26982054 energy(sigma->0) = 4225.26864587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326416E+04 (-0.3923139E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14428.078653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194765
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404744.12301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50884676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00056593
eigenvalues EBANDS = -1844.38200722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14813581 eV
energy without entropy = -101.14870175 energy(sigma->0) = -101.14832446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3231683E+03 (-0.3020698E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14428.078653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194765
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404744.12301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50884676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186396
eigenvalues EBANDS = -2167.56163126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.31646183 eV
energy without entropy = -424.32832579 energy(sigma->0) = -424.32041648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8612807E+01 (-0.8493145E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14428.078653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194765
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404744.12301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50884676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01162829
eigenvalues EBANDS = -2176.17420305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92926929 eV
energy without entropy = -432.94089758 energy(sigma->0) = -432.93314539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2999657E+00 (-0.2991843E+00)
number of electron 674.0000009 magnetization 69.8720814
augmentation part 188.2551788 magnetization 53.6255180
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14428.078653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98245E+01 rms(broyden)= 0.98242E+01
rms(prec ) = 0.99038E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194765
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404744.12301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50884676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01166419
eigenvalues EBANDS = -2176.47420470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22923504 eV
energy without entropy = -433.24089923 energy(sigma->0) = -433.23312310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9673
total energy-change (2. order) : 0.4280603E+02 (-0.1065118E+02)
number of electron 674.0000009 magnetization 67.6527292
augmentation part 200.1598367 magnetization 51.6068626
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.969945 electrons x Angstroem
Tr[quadrupol] -14414.518024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027523 eV
added-field ion interaction 5.152871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77513E+01 rms(broyden)= 0.77504E+01
rms(prec ) = 0.85160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77763993
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -403890.89972420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72289249
PAW double counting = 51924.79773425 -50216.68731227
entropy T*S EENTRO = 0.01150954
eigenvalues EBANDS = -2906.47954596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42320176 eV
energy without entropy = -390.43471130 energy(sigma->0) = -390.42703827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.4390846E+03 (-0.4370204E+02)
number of electron 674.0000008 magnetization 66.3104612
augmentation part 181.2227533 magnetization 46.0501350
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.063600 electrons x Angstroem
Tr[quadrupol] -14426.428804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.459690 eV
added-field ion interaction -311.503423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15308E+02 rms(broyden)= 0.15308E+02
rms(prec ) = 0.20780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
0.9181 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1040.68917930
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404759.57928399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61886153
PAW double counting = 54943.91145715 -53260.08641350
entropy T*S EENTRO = -0.01330519
eigenvalues EBANDS = -2125.38190225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.50780249 eV
energy without entropy = -829.49449730 energy(sigma->0) = -829.50336743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.3446546E+03 (-0.1007077E+02)
number of electron 674.0000009 magnetization 62.8879092
augmentation part 194.2120794 magnetization 50.6346055
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.866684 electrons x Angstroem
Tr[quadrupol] -14434.125734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021975 eV
added-field ion interaction 35.634721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90638E+01 rms(broyden)= 0.90635E+01
rms(prec ) = 0.10193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
1.3084 0.2991 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.26503870
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404620.18451722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40777217
PAW double counting = 56639.56017511 -54977.56428296
entropy T*S EENTRO = -0.00594415
eigenvalues EBANDS = -2245.66504131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.85319519 eV
energy without entropy = -484.84725104 energy(sigma->0) = -484.85121381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.5407320E+02 (-0.7253598E+01)
number of electron 674.0000009 magnetization 59.5456349
augmentation part 199.3178254 magnetization 49.2508256
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.120228 electrons x Angstroem
Tr[quadrupol] -14408.279297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036713 eV
added-field ion interaction -59.428916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65687E+01 rms(broyden)= 0.65685E+01
rms(prec ) = 0.90981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
1.8356 0.6496 0.3113 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.18666296
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -403864.47721164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.65549517
PAW double counting = 60083.92680142 -58458.89849346
entropy T*S EENTRO = -0.01439582
eigenvalues EBANDS = -2821.49246084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.77999775 eV
energy without entropy = -430.76560193 energy(sigma->0) = -430.77519915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.6398539E+02 (-0.3175640E+01)
number of electron 674.0000009 magnetization 57.3107162
augmentation part 200.3703167 magnetization 41.8346013
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.806066 electrons x Angstroem
Tr[quadrupol] -14438.692305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095428 eV
added-field ion interaction -63.481252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27325E+01 rms(broyden)= 0.27321E+01
rms(prec ) = 0.34942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
1.8803 0.6695 0.6695 0.3025 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.07561283
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404510.70471450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.96739322
PAW double counting = 61332.89584373 -59708.62997609
entropy T*S EENTRO = -0.02368852
eigenvalues EBANDS = -2112.70868492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.79460978 eV
energy without entropy = -366.77092127 energy(sigma->0) = -366.78671361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.4584989E+01 (-0.1607663E+01)
number of electron 674.0000009 magnetization 56.1128672
augmentation part 201.1178978 magnetization 40.2184820
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.482532 electrons x Angstroem
Tr[quadrupol] -14439.504097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006812 eV
added-field ion interaction -12.641374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30209E+01 rms(broyden)= 0.30205E+01
rms(prec ) = 0.36484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
2.1501 0.5791 0.5791 0.5880 0.2889 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.00410648
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404476.19796413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34832887
PAW double counting = 61641.00396319 -60019.34145967
entropy T*S EENTRO = -0.00611338
eigenvalues EBANDS = -2196.52406475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.37959893 eV
energy without entropy = -371.37348555 energy(sigma->0) = -371.37756114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) : 0.1401208E+01 (-0.4472147E+00)
number of electron 674.0000009 magnetization 54.9701808
augmentation part 201.1059832 magnetization 38.5188875
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.220046 electrons x Angstroem
Tr[quadrupol] -14436.224263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction 9.047436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.28493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.1623 0.6313 0.6313 0.5727 0.1166 0.2865 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69831163
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404407.78211808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15890649
PAW double counting = 62027.76226973 -60410.37034176
entropy T*S EENTRO = -0.00104926
eigenvalues EBANDS = -2280.77797432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.97839110 eV
energy without entropy = -369.97734183 energy(sigma->0) = -369.97804134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.7287238E+00 (-0.2512697E+00)
number of electron 674.0000009 magnetization 53.8093507
augmentation part 201.0159107 magnetization 38.7059263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.512403 electrons x Angstroem
Tr[quadrupol] -14430.090974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007681 eV
added-field ion interaction 19.539232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17243E+01 rms(broyden)= 0.17243E+01
rms(prec ) = 0.19600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.0540 0.7403 0.7403 0.5564 0.5564 0.1166 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.18384313
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404298.97776667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25836883
PAW double counting = 62031.11835299 -60414.43741676
entropy T*S EENTRO = -0.01200127
eigenvalues EBANDS = -2398.17409960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.70711488 eV
energy without entropy = -370.69511360 energy(sigma->0) = -370.70311445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) :-0.1253698E+01 (-0.1424801E+00)
number of electron 674.0000009 magnetization 52.8746840
augmentation part 200.8826249 magnetization 37.1590815
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.590368 electrons x Angstroem
Tr[quadrupol] -14426.189382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010197 eV
added-field ion interaction 17.227897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12648E+01 rms(broyden)= 0.12647E+01
rms(prec ) = 0.13418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
1.9638 0.8457 0.8457 0.5860 0.5860 0.1166 0.3081 0.3081 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.86999322
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404234.92232214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.54166396
PAW double counting = 61792.28534570 -60173.17286240
entropy T*S EENTRO = -0.00194530
eigenvalues EBANDS = -2461.89428997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.96081246 eV
energy without entropy = -371.95886716 energy(sigma->0) = -371.96016402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) :-0.2915317E+01 (-0.7508380E-01)
number of electron 674.0000009 magnetization 50.4491080
augmentation part 200.7810694 magnetization 34.5614597
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.601209 electrons x Angstroem
Tr[quadrupol] -14425.350362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010574 eV
added-field ion interaction 15.750468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90963E+00 rms(broyden)= 0.90961E+00
rms(prec ) = 0.93901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9437 1.1285 1.1285 0.5713 0.5713 0.1166 0.4522 0.3562 0.2927 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39218619
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404222.81660006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89305516
PAW double counting = 61641.03319205 -60020.04103987
entropy T*S EENTRO = -0.00755102
eigenvalues EBANDS = -2474.66297669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.87612976 eV
energy without entropy = -374.86857875 energy(sigma->0) = -374.87361276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.7267640E+01 (-0.1502861E+00)
number of electron 674.0000009 magnetization 47.2772941
augmentation part 200.6333292 magnetization 32.0064038
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.758866 electrons x Angstroem
Tr[quadrupol] -14423.093359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016848 eV
added-field ion interaction 42.522584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10227E+01 rms(broyden)= 0.10227E+01
rms(prec ) = 0.10857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.9586 1.3455 1.3455 0.6144 0.6144 0.6204 0.1166 0.4056 0.2914 0.2914
0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.15802860
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404178.47642411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.82939881
PAW double counting = 61628.19019046 -60007.02666726
entropy T*S EENTRO = -0.00160665
eigenvalues EBANDS = -2548.15029423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14376992 eV
energy without entropy = -382.14216328 energy(sigma->0) = -382.14323438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.5682617E+01 (-0.1895317E+00)
number of electron 674.0000009 magnetization 45.5407913
augmentation part 200.4979717 magnetization 30.7343934
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.888911 electrons x Angstroem
Tr[quadrupol] -14420.548404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023117 eV
added-field ion interaction 60.418321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10136E+01 rms(broyden)= 0.10135E+01
rms(prec ) = 0.11857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.8342 1.8342 0.9634 0.9634 0.6500 0.6500 0.4585 0.1166 0.2976 0.2976
0.2719 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.04749701
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404133.62309662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.28123340
PAW double counting = 61647.03070252 -60026.13931723
entropy T*S EENTRO = -0.00848150
eigenvalues EBANDS = -2612.74852868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.82638664 eV
energy without entropy = -387.81790515 energy(sigma->0) = -387.82355948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.1876856E+01 (-0.8039175E-01)
number of electron 674.0000009 magnetization 44.3630000
augmentation part 200.3015605 magnetization 30.1966144
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.891387 electrons x Angstroem
Tr[quadrupol] -14421.556936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023246 eV
added-field ion interaction 63.246162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71520E+00 rms(broyden)= 0.71519E+00
rms(prec ) = 0.78760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
1.9752 1.9752 0.9476 0.9476 0.6587 0.6587 0.4992 0.1166 0.3675 0.3675
0.2965 0.2369 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.87520914
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404157.95774197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.26110864
PAW double counting = 61597.84291205 -59976.17530148
entropy T*S EENTRO = -0.00601041
eigenvalues EBANDS = -2592.87702326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.70324283 eV
energy without entropy = -389.69723242 energy(sigma->0) = -389.70123936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.1980461E+01 (-0.2751406E-01)
number of electron 674.0000009 magnetization 42.4288559
augmentation part 200.2801550 magnetization 28.7415551
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.896408 electrons x Angstroem
Tr[quadrupol] -14421.834351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023508 eV
added-field ion interaction 60.927896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59724E+00 rms(broyden)= 0.59724E+00
rms(prec ) = 0.62659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.0167 2.0167 1.0134 1.0134 0.6296 0.6296 0.5133 0.5133 0.1166 0.4049
0.3016 0.2621 0.2621 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.55668050
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404166.27609372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.70025177
PAW double counting = 61544.22657465 -59922.19587607
entropy T*S EENTRO = -0.01392945
eigenvalues EBANDS = -2583.01491566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.68370352 eV
energy without entropy = -391.66977407 energy(sigma->0) = -391.67906037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2438271E+01 (-0.4019086E-01)
number of electron 674.0000009 magnetization 39.5259583
augmentation part 200.3099471 magnetization 26.6072964
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.891945 electrons x Angstroem
Tr[quadrupol] -14421.865077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023275 eV
added-field ion interaction 60.624510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57446E+00 rms(broyden)= 0.57445E+00
rms(prec ) = 0.60436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
2.1373 2.1373 1.1512 1.1512 0.6173 0.6173 0.6803 0.6803 0.1166 0.4319
0.3109 0.2964 0.2964 0.1970 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.25352801
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404164.98221726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.84213051
PAW double counting = 61499.66864169 -59877.63461305
entropy T*S EENTRO = -0.01795292
eigenvalues EBANDS = -2584.58509563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12197418 eV
energy without entropy = -394.10402126 energy(sigma->0) = -394.11598987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.2972831E+01 (-0.7264974E-01)
number of electron 674.0000009 magnetization 33.7584912
augmentation part 200.3152889 magnetization 21.9267678
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.851275 electrons x Angstroem
Tr[quadrupol] -14421.543368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021201 eV
added-field ion interaction 52.780437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60210E+00 rms(broyden)= 0.60209E+00
rms(prec ) = 0.65772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.6091 2.3275 1.3846 1.3846 0.6334 0.6334 0.7410 0.7410 0.4600 0.1166
0.3348 0.3348 0.2971 0.2457 0.1970 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.41152938
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404165.13044714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77161725
PAW double counting = 61449.96172885 -59827.81010045
entropy T*S EENTRO = -0.01598173
eigenvalues EBANDS = -2577.61675531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.09480470 eV
energy without entropy = -397.07882297 energy(sigma->0) = -397.08947745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13239
total energy-change (2. order) :-0.5154284E+01 (-0.2052912E+00)
number of electron 674.0000009 magnetization 28.1668294
augmentation part 200.1845809 magnetization 18.1628373
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.684098 electrons x Angstroem
Tr[quadrupol] -14422.371275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013691 eV
added-field ion interaction 36.291884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52657E+00 rms(broyden)= 0.52656E+00
rms(prec ) = 0.60770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
4.3871 2.1535 1.4928 1.4928 0.7543 0.7543 0.6432 0.6432 0.4892 0.4892
0.1166 0.3603 0.3070 0.2981 0.2445 0.1972 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.93048512
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404191.29984965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.03451893
PAW double counting = 61352.36219543 -59729.45736499
entropy T*S EENTRO = -0.01673966
eigenvalues EBANDS = -2537.13593833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.24908869 eV
energy without entropy = -402.23234903 energy(sigma->0) = -402.24350880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13265
total energy-change (2. order) :-0.4496551E+01 (-0.1855989E+00)
number of electron 674.0000009 magnetization 24.9173914
augmentation part 199.9319615 magnetization 17.0763049
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.502627 electrons x Angstroem
Tr[quadrupol] -14425.864313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007391 eV
added-field ion interaction 44.660592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48635E+00 rms(broyden)= 0.48634E+00
rms(prec ) = 0.52224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
4.9218 2.2277 1.5460 1.5460 0.7611 0.7611 0.6410 0.6410 0.5091 0.5091
0.1166 0.3437 0.3437 0.2984 0.2925 0.2396 0.1970 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.30549347
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404243.08132807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63266886
PAW double counting = 61254.71110325 -59630.86529484
entropy T*S EENTRO = -0.02237545
eigenvalues EBANDS = -2495.75951166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.74563998 eV
energy without entropy = -406.72326453 energy(sigma->0) = -406.73818149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.1997452E+01 (-0.5218214E-01)
number of electron 674.0000009 magnetization 23.1525012
augmentation part 199.8516053 magnetization 16.8290484
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.388349 electrons x Angstroem
Tr[quadrupol] -14427.504949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004412 eV
added-field ion interaction 40.299935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51142E+00 rms(broyden)= 0.51141E+00
rms(prec ) = 0.54011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
5.0632 2.2785 1.5763 1.5763 0.7539 0.7539 0.6393 0.6393 0.5208 0.5208
0.1166 0.3448 0.3448 0.3089 0.2939 0.2361 0.1997 0.1948 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.94781564
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404267.25799835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99026719
PAW double counting = 61195.14332402 -59570.97217874
entropy T*S EENTRO = -0.03089675
eigenvalues EBANDS = -2467.89702912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74309165 eV
energy without entropy = -408.71219490 energy(sigma->0) = -408.73279273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.7069556E+00 (-0.1315063E-01)
number of electron 674.0000009 magnetization 23.0014664
augmentation part 199.8399121 magnetization 17.5450589
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.317688 electrons x Angstroem
Tr[quadrupol] -14428.128164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002953 eV
added-field ion interaction 34.863018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52047E+00 rms(broyden)= 0.52046E+00
rms(prec ) = 0.55648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
5.0317 2.2663 1.5669 1.5669 0.7597 0.7597 0.6391 0.6391 0.5272 0.5272
0.1166 0.3550 0.3550 0.2961 0.3066 0.2384 0.2001 0.1936 0.1891 0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.51235787
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404276.22364248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38783314
PAW double counting = 61161.81368027 -59537.54669523
entropy T*S EENTRO = -0.02972016
eigenvalues EBANDS = -2453.69746508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45004722 eV
energy without entropy = -409.42032706 energy(sigma->0) = -409.44014050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.3827467E-01 (-0.1239996E-02)
number of electron 674.0000009 magnetization 24.2933199
augmentation part 199.8405209 magnetization 18.9189272
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.317649 electrons x Angstroem
Tr[quadrupol] -14428.214179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002952 eV
added-field ion interaction 35.806491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51943E+00 rms(broyden)= 0.51943E+00
rms(prec ) = 0.55450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
4.9982 2.2483 1.5476 1.5476 0.7413 0.7719 0.7719 0.6375 0.6375 0.5629
0.5629 0.1166 0.3701 0.3701 0.3077 0.2938 0.2502 0.2502 0.1975 0.2011
0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.45583139
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404276.91326004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35470651
PAW double counting = 61159.35502644 -59535.08686286
entropy T*S EENTRO = -0.02973207
eigenvalues EBANDS = -2453.95763572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48832189 eV
energy without entropy = -409.45858982 energy(sigma->0) = -409.47841120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) : 0.2991038E+00 (-0.2683454E-02)
number of electron 674.0000009 magnetization 27.1910641
augmentation part 199.8553940 magnetization 20.9817737
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.353554 electrons x Angstroem
Tr[quadrupol] -14427.905237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003657 eV
added-field ion interaction 39.853786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47803E+00 rms(broyden)= 0.47803E+00
rms(prec ) = 0.50878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
6.0243 2.8897 2.2423 1.5156 1.5156 0.8519 0.8519 0.6384 0.6384 0.6884
0.6884 0.4896 0.4394 0.1166 0.3557 0.3157 0.2878 0.2756 0.2425 0.1971
0.2009 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.50242134
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404273.32775234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64704185
PAW double counting = 61178.88363503 -59554.67053194
entropy T*S EENTRO = -0.03032001
eigenvalues EBANDS = -2461.52731650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18921810 eV
energy without entropy = -409.15889809 energy(sigma->0) = -409.17911143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14304
total energy-change (2. order) : 0.1659391E+00 (-0.1646044E-01)
number of electron 674.0000009 magnetization 29.4303780
augmentation part 199.9011375 magnetization 21.2497137
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.357153 electrons x Angstroem
Tr[quadrupol] -14427.639624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 41.325166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48255E+00
rms(prec ) = 0.51402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
6.3534 3.9542 2.2603 1.5322 1.5322 0.8986 0.8986 0.6388 0.6388 0.6523
0.6523 0.5007 0.5007 0.1166 0.3302 0.3302 0.2999 0.2854 0.2854 0.2427
0.1971 0.2009 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.97372637
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404275.91290572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06927123
PAW double counting = 61206.15118962 -59582.09242011
entropy T*S EENTRO = -0.01534570
eigenvalues EBANDS = -2460.53039910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02327896 eV
energy without entropy = -409.00793325 energy(sigma->0) = -409.01816372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13642
total energy-change (2. order) : 0.2716210E+00 (-0.9965018E-02)
number of electron 674.0000009 magnetization 33.1552474
augmentation part 199.9219291 magnetization 23.9841288
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.351897 electrons x Angstroem
Tr[quadrupol] -14427.518394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003623 eV
added-field ion interaction 40.716954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50381E+00 rms(broyden)= 0.50381E+00
rms(prec ) = 0.52290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
6.3010 5.9835 2.2887 1.5198 1.5198 0.9743 0.9743 0.6398 0.6398 0.6314
0.6314 0.5746 0.5746 0.1166 0.3649 0.3649 0.3049 0.2943 0.2943 0.2430
0.1971 0.2007 0.2142 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.36562399
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404278.15731357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53535693
PAW double counting = 61225.16201270 -59601.22382036
entropy T*S EENTRO = -0.01023290
eigenvalues EBANDS = -2457.75688920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75165794 eV
energy without entropy = -408.74142505 energy(sigma->0) = -408.74824698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13380
total energy-change (2. order) : 0.6177900E+00 (-0.1071232E-01)
number of electron 674.0000009 magnetization 30.9361351
augmentation part 199.9331137 magnetization 20.8213688
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.405443 electrons x Angstroem
Tr[quadrupol] -14427.045358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004809 eV
added-field ion interaction 46.912573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63730E+00 rms(broyden)= 0.63730E+00
rms(prec ) = 0.64504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
6.6476 4.8543 2.2762 1.5406 1.5406 0.9622 0.9622 0.6395 0.6395 0.6233
0.6233 0.5812 0.5812 0.1901 0.1166 0.3693 0.3693 0.3068 0.2916 0.2916
0.2428 0.1971 0.2007 0.2149 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.56005668
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404274.14968860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42172774
PAW double counting = 61264.07570902 -59640.29219803
entropy T*S EENTRO = -0.00359519
eigenvalues EBANDS = -2468.07948401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13386794 eV
energy without entropy = -408.13027274 energy(sigma->0) = -408.13266954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.5792781E+00 (-0.3647442E-02)
number of electron 674.0000009 magnetization 21.0499340
augmentation part 199.9243887 magnetization 11.4301747
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.356539 electrons x Angstroem
Tr[quadrupol] -14427.491111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003719 eV
added-field ion interaction 41.254076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56527E+00 rms(broyden)= 0.56527E+00
rms(prec ) = 0.57771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
10.0276 2.2586 1.7674 1.7674 1.6902 1.6902 1.0262 1.0262 0.6397 0.6397
0.6568 0.6568 0.6015 0.6015 0.1166 0.3826 0.3826 0.3076 0.3003 0.3003
0.2576 0.2420 0.2009 0.1974 0.1974 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.90264925
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404279.94017760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73947816
PAW double counting = 61241.66769526 -59617.81146795
entropy T*S EENTRO = -0.00996524
eigenvalues EBANDS = -2456.59496238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71314603 eV
energy without entropy = -408.70318079 energy(sigma->0) = -408.70982429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16030
total energy-change (2. order) :-0.1352066E+01 (-0.9366309E-01)
number of electron 674.0000009 magnetization 15.4296057
augmentation part 199.8967559 magnetization 9.3204203
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.114846 electrons x Angstroem
Tr[quadrupol] -14430.744860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -7.120668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49500E+00 rms(broyden)= 0.49497E+00
rms(prec ) = 0.54057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
13.1359 1.9145 1.9145 2.1589 1.8241 1.8241 1.1076 1.1076 0.6394 0.6394
0.6661 0.6661 0.6121 0.6121 0.4438 0.4438 0.1166 0.3671 0.3116 0.2965
0.2965 0.2548 0.2421 0.2007 0.1971 0.1956 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53123862
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404325.03542631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22799612
PAW double counting = 61157.76701089 -59533.88071398
entropy T*S EENTRO = -0.02716734
eigenvalues EBANDS = -2362.98175498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06521253 eV
energy without entropy = -410.03804519 energy(sigma->0) = -410.05615675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14855
total energy-change (2. order) :-0.9433518E+00 (-0.2684296E-01)
number of electron 674.0000009 magnetization 9.8361997
augmentation part 199.8593585 magnetization 6.5613117
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.221850 electrons x Angstroem
Tr[quadrupol] -14433.504445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001440 eV
added-field ion interaction -17.726599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55428E+00 rms(broyden)= 0.55426E+00
rms(prec ) = 0.56370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
15.5942 1.8653 1.8653 2.0388 1.9631 1.9631 1.1538 1.1538 0.6385 0.6385
0.7073 0.7073 0.5787 0.5787 0.5232 0.4471 0.1166 0.3785 0.3167 0.3167
0.2824 0.2824 0.2573 0.2417 0.2007 0.1970 0.1950 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.92425376
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404354.33838035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12113617
PAW double counting = 61151.30673857 -59527.76676625
entropy T*S EENTRO = -0.02037073
eigenvalues EBANDS = -2322.56878000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00856438 eV
energy without entropy = -410.98819365 energy(sigma->0) = -411.00177413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13760
total energy-change (2. order) :-0.6886919E+00 (-0.1327984E-01)
number of electron 674.0000009 magnetization 8.2816018
augmentation part 199.8971606 magnetization 6.8114231
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.322156 electrons x Angstroem
Tr[quadrupol] -14435.411319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003036 eV
added-field ion interaction -26.702556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47168E+00 rms(broyden)= 0.47167E+00
rms(prec ) = 0.49531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
15.9588 1.8627 1.8627 2.0217 1.9782 1.9782 1.1583 1.1583 0.6382 0.6382
0.7192 0.7192 0.5491 0.5491 0.4979 0.4979 0.1166 0.3734 0.3163 0.3163
0.2857 0.2630 0.2630 0.2409 0.2006 0.1966 0.1940 0.1614 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.94670038
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404364.34484116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22452677
PAW double counting = 61145.63670435 -59522.57056993
entropy T*S EENTRO = 0.01174524
eigenvalues EBANDS = -2302.93512633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69725623 eV
energy without entropy = -411.70900147 energy(sigma->0) = -411.70117131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.5500913E+00 (-0.1403383E-02)
number of electron 674.0000009 magnetization 7.2452123
augmentation part 199.9144928 magnetization 6.0259115
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.342354 electrons x Angstroem
Tr[quadrupol] -14435.574847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003429 eV
added-field ion interaction -28.376692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39018E+00 rms(broyden)= 0.39018E+00
rms(prec ) = 0.40727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
16.2223 2.0101 1.9813 1.9813 1.8722 1.8722 1.1656 1.1656 0.7213 0.7213
0.6378 0.6378 0.5067 0.5067 0.5078 0.5078 0.3010 0.3010 0.1166 0.3717
0.3118 0.3118 0.2886 0.2562 0.2562 0.2410 0.2007 0.1970 0.1947 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.27217193
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404359.90753478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58785871
PAW double counting = 61144.94426737 -59522.03173354
entropy T*S EENTRO = 0.01656951
eigenvalues EBANDS = -2305.46255115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24734749 eV
energy without entropy = -412.26391700 energy(sigma->0) = -412.25287066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1756455E+00 (-0.9053518E-03)
number of electron 674.0000009 magnetization 5.9134713
augmentation part 199.9375398 magnetization 4.8123451
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.347647 electrons x Angstroem
Tr[quadrupol] -14435.519722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003536 eV
added-field ion interaction -28.815482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33012E+00 rms(broyden)= 0.33012E+00
rms(prec ) = 0.34276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
17.3718 1.8608 1.8608 2.0149 2.0149 1.9533 1.2012 1.2012 0.7599 0.7599
0.6402 0.6402 0.6968 0.6968 0.5898 0.5519 0.5519 0.1166 0.4088 0.3963
0.3197 0.3197 0.2898 0.2898 0.2547 0.2419 0.2007 0.1970 0.1954 0.1613
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.83327438
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404352.71926946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34914751
PAW double counting = 61147.03822680 -59524.24735444
entropy T*S EENTRO = 0.01713781
eigenvalues EBANDS = -2312.02776002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42299295 eV
energy without entropy = -412.44013076 energy(sigma->0) = -412.42870555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.1659293E+00 (-0.1578976E-02)
number of electron 674.0000009 magnetization 4.9287011
augmentation part 199.9739954 magnetization 3.9933301
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.341738 electrons x Angstroem
Tr[quadrupol] -14435.384167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003417 eV
added-field ion interaction -28.325697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26500E+00 rms(broyden)= 0.26500E+00
rms(prec ) = 0.28244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
19.3845 2.3485 2.3485 1.4598 1.4598 1.6927 1.5552 1.5552 1.0861 1.0861
0.6399 0.6399 0.6616 0.6616 0.6298 0.6145 0.6145 0.4163 0.4163 0.1166
0.3583 0.3194 0.2958 0.2958 0.2736 0.2522 0.2420 0.2008 0.1970 0.1951
0.1613 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.32317892
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404338.88404702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09681273
PAW double counting = 61155.83943693 -59533.27484107
entropy T*S EENTRO = 0.01340371
eigenvalues EBANDS = -2326.03647096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58892229 eV
energy without entropy = -412.60232599 energy(sigma->0) = -412.59339019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.1549674E+00 (-0.1811419E-02)
number of electron 674.0000009 magnetization 3.9617810
augmentation part 200.0288838 magnetization 3.1624311
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.301918 electrons x Angstroem
Tr[quadrupol] -14434.782496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002667 eV
added-field ion interaction -24.124283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19138E+00 rms(broyden)= 0.19137E+00
rms(prec ) = 0.20432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
20.9627 2.7968 2.7968 1.7398 1.7398 1.4306 1.4306 1.4830 1.0372 1.0372
0.6396 0.6396 0.6920 0.6920 0.6671 0.6671 0.5548 0.5548 0.1166 0.3939
0.3939 0.3263 0.3263 0.2932 0.2932 0.2662 0.2419 0.2499 0.2008 0.1970
0.1951 0.1613 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.52534316
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404311.38504133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77570034
PAW double counting = 61179.18050408 -59557.04345740
entropy T*S EENTRO = 0.00928616
eigenvalues EBANDS = -2357.13982912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74388964 eV
energy without entropy = -412.75317580 energy(sigma->0) = -412.74698503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.1791448E+00 (-0.1340711E-02)
number of electron 674.0000009 magnetization 3.0509752
augmentation part 200.0730136 magnetization 2.4211838
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.252507 electrons x Angstroem
Tr[quadrupol] -14434.019394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001865 eV
added-field ion interaction -19.422754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E+00 rms(broyden)= 0.13272E+00
rms(prec ) = 0.13840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
21.8581 2.8285 2.8285 1.7902 1.7902 1.4258 1.4258 1.5694 1.0924 1.0924
0.7678 0.7678 0.6393 0.6393 0.6380 0.6380 0.5434 0.5434 0.4653 0.4318
0.1166 0.3823 0.3173 0.3173 0.2936 0.2936 0.2637 0.2502 0.2420 0.2008
0.1970 0.1951 0.1613 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.22767300
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404282.58581584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43593781
PAW double counting = 61195.51390889 -59573.70634830
entropy T*S EENTRO = 0.00551771
eigenvalues EBANDS = -2390.14751222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92303449 eV
energy without entropy = -412.92855220 energy(sigma->0) = -412.92487372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.1551287E+00 (-0.6445647E-03)
number of electron 674.0000009 magnetization 2.3675752
augmentation part 200.0863971 magnetization 1.9023416
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.221426 electrons x Angstroem
Tr[quadrupol] -14433.665728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction -16.371374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12041E+00 rms(broyden)= 0.12041E+00
rms(prec ) = 0.13676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
22.2511 3.0493 3.0493 1.7983 1.7983 1.4348 1.4348 1.6438 1.1206 1.1206
0.8021 0.8021 0.6401 0.6401 0.6609 0.6609 0.5825 0.5734 0.5734 0.3989
0.3989 0.1166 0.3310 0.3310 0.3063 0.2909 0.2909 0.2599 0.2420 0.2491
0.2008 0.1970 0.1951 0.1613 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.27948443
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404266.55816996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19478375
PAW double counting = 61192.19337026 -59570.41165014
entropy T*S EENTRO = 0.00305740
eigenvalues EBANDS = -2409.11264338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07816317 eV
energy without entropy = -413.08122057 energy(sigma->0) = -413.07918230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11053
total energy-change (2. order) :-0.1432127E+00 (-0.7967790E-03)
number of electron 674.0000009 magnetization 1.9227294
augmentation part 200.1039119 magnetization 1.5972827
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.152549 electrons x Angstroem
Tr[quadrupol] -14432.817592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000681 eV
added-field ion interaction -10.823722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11466E+00 rms(broyden)= 0.11466E+00
rms(prec ) = 0.14142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
22.3726 3.3514 3.3514 1.7688 1.7688 1.7489 1.4449 1.4449 1.0936 1.0936
0.8625 0.8625 0.6403 0.6403 0.6758 0.6758 0.6204 0.6204 0.6066 0.4214
0.4214 0.1166 0.3650 0.3445 0.3147 0.2941 0.2941 0.2744 0.2570 0.2421
0.2496 0.2008 0.1970 0.1951 0.1613 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.82788990
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404240.89313018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94121851
PAW double counting = 61193.06760333 -59571.33789842
entropy T*S EENTRO = 0.00127653
eigenvalues EBANDS = -2440.16193997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22137584 eV
energy without entropy = -413.22265237 energy(sigma->0) = -413.22180135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.1004636E+00 (-0.1070470E-02)
number of electron 674.0000009 magnetization 1.4378774
augmentation part 200.1271879 magnetization 1.2087629
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.061819 electrons x Angstroem
Tr[quadrupol] -14431.440025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.832900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75085E-01 rms(broyden)= 0.75081E-01
rms(prec ) = 0.87892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
22.7840 3.4979 3.4979 1.9774 1.7256 1.7256 1.4525 1.4525 1.0877 1.0877
0.9314 0.9314 0.6400 0.6400 0.7481 0.7481 0.6642 0.6642 0.5439 0.5439
0.4021 0.4021 0.1166 0.3333 0.3333 0.3089 0.2920 0.2920 0.2640 0.2531
0.2422 0.2387 0.2008 0.1970 0.1951 0.1613 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81928039
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404205.28595095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69647500
PAW double counting = 61199.71398435 -59578.09609423
entropy T*S EENTRO = -0.00028291
eigenvalues EBANDS = -2482.50285552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32183941 eV
energy without entropy = -413.32155650 energy(sigma->0) = -413.32174511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.1555601E+00 (-0.7432980E-03)
number of electron 674.0000009 magnetization 1.0599784
augmentation part 200.1411142 magnetization 0.9196937
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.011018 electrons x Angstroem
Tr[quadrupol] -14430.172646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.584534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59952E-01 rms(broyden)= 0.59949E-01
rms(prec ) = 0.63996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
23.0676 3.4916 3.4916 2.2382 1.7055 1.7055 1.4546 1.4546 1.1136 1.1136
0.9245 0.9245 0.8133 0.8133 0.6400 0.6400 0.6579 0.6579 0.5526 0.5526
0.4036 0.4036 0.1166 0.3350 0.3350 0.3103 0.2939 0.2939 0.2784 0.2582
0.2419 0.2473 0.1613 0.1970 0.1951 0.2008 0.1709 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23682323
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404175.78468674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42998333
PAW double counting = 61201.89335162 -59580.31709488
entropy T*S EENTRO = -0.00115814
eigenvalues EBANDS = -2516.26822239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47739951 eV
energy without entropy = -413.47624137 energy(sigma->0) = -413.47701346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.7727978E-01 (-0.3908276E-03)
number of electron 674.0000009 magnetization 0.7361197
augmentation part 200.1460371 magnetization 0.6540611
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.053632 electrons x Angstroem
Tr[quadrupol] -14429.334122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.525194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44575E-01 rms(broyden)= 0.44574E-01
rms(prec ) = 0.46807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
23.3619 3.4655 3.4655 2.6171 1.7353 1.7353 1.4558 1.4558 1.1731 1.1731
0.9185 0.9185 0.8318 0.8318 0.6399 0.6399 0.6500 0.6500 0.6132 0.4871
0.4871 0.4277 0.4277 0.1166 0.3476 0.3476 0.3140 0.2939 0.2939 0.2663
0.2422 0.2533 0.2478 0.2008 0.1970 0.1951 0.1613 0.1708 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17740250
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404157.39338968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28882649
PAW double counting = 61200.43014431 -59578.83095921
entropy T*S EENTRO = -0.00156386
eigenvalues EBANDS = -2536.55874430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55467929 eV
energy without entropy = -413.55311543 energy(sigma->0) = -413.55415800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.6819915E-01 (-0.4183816E-03)
number of electron 674.0000009 magnetization 0.4518551
augmentation part 200.1447304 magnetization 0.4037373
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.081173 electrons x Angstroem
Tr[quadrupol] -14428.625065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 2.368772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34904E-01 rms(broyden)= 0.34903E-01
rms(prec ) = 0.38193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
23.5684 4.5524 3.0468 3.0468 1.8070 1.8070 1.4554 1.4554 1.4724 1.0151
1.0151 0.9344 0.9344 0.8192 0.8192 0.6400 0.6400 0.6611 0.6611 0.5349
0.5349 0.4273 0.4273 0.3992 0.1166 0.3414 0.3301 0.3086 0.2938 0.2938
0.2649 0.2528 0.2422 0.2447 0.2008 0.1970 0.1951 0.1613 0.1709 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02087160
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404144.49568323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18841291
PAW double counting = 61196.91735404 -59575.25009562
entropy T*S EENTRO = -0.00128976
eigenvalues EBANDS = -2549.33605284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62287843 eV
energy without entropy = -413.62158867 energy(sigma->0) = -413.62244851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12539
total energy-change (2. order) :-0.1005065E+00 (-0.1206603E-02)
number of electron 674.0000009 magnetization 0.2661218
augmentation part 200.1569652 magnetization 0.2469318
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.160782 electrons x Angstroem
Tr[quadrupol] -14426.718653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000756 eV
added-field ion interaction 3.732456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28669E-01 rms(broyden)= 0.28667E-01
rms(prec ) = 0.30736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
23.4635 6.5538 2.9394 2.9394 2.0117 1.8207 1.8207 1.4555 1.4555 1.0484
1.0484 0.9353 0.9353 0.8836 0.8836 0.6400 0.6400 0.6610 0.6610 0.5715
0.5715 0.5612 0.4266 0.4266 0.1166 0.3652 0.3510 0.3193 0.3088 0.2933
0.2933 0.2647 0.2526 0.2423 0.2440 0.2008 0.1970 0.1951 0.1613 0.1709
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38399192
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404108.76296741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00702369
PAW double counting = 61205.03511632 -59583.41515841
entropy T*S EENTRO = -0.00139573
eigenvalues EBANDS = -2586.30359978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72338495 eV
energy without entropy = -413.72198922 energy(sigma->0) = -413.72291970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11762
total energy-change (2. order) :-0.6870870E-01 (-0.5615514E-03)
number of electron 674.0000009 magnetization 0.0397762
augmentation part 200.1590728 magnetization 0.0337076
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.190514 electrons x Angstroem
Tr[quadrupol] -14425.813200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction 4.422662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28490E-01 rms(broyden)= 0.28489E-01
rms(prec ) = 0.30714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
23.6222 7.7372 3.0839 3.0839 2.1162 1.7880 1.7880 1.4554 1.4554 1.0777
1.0777 0.9297 0.9297 0.9084 0.9084 0.6400 0.6400 0.6594 0.6594 0.6586
0.5492 0.5492 0.5181 0.4145 0.4145 0.1166 0.3485 0.3485 0.3195 0.3074
0.2938 0.2938 0.2645 0.2526 0.2423 0.2440 0.2008 0.1970 0.1951 0.1613
0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07389277
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404093.11491452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91900531
PAW double counting = 61212.01250657 -59590.43096556
entropy T*S EENTRO = -0.00133343
eigenvalues EBANDS = -2602.58388925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79209365 eV
energy without entropy = -413.79076022 energy(sigma->0) = -413.79164917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.5170734E-01 (-0.2945721E-03)
number of electron 674.0000009 magnetization -0.1011603
augmentation part 200.1583332 magnetization -0.0779405
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.188075 electrons x Angstroem
Tr[quadrupol] -14425.883710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction 12.222083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23195E-01 rms(broyden)= 0.23194E-01
rms(prec ) = 0.24708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
23.7980 8.9051 3.1729 3.1729 1.9465 1.7984 1.7984 1.4554 1.4554 1.2225
1.2225 0.9936 0.9936 0.9044 0.9044 0.6400 0.6400 0.6612 0.6612 0.6886
0.6886 0.5516 0.5516 0.4228 0.4228 0.1166 0.3639 0.3510 0.3242 0.3076
0.2937 0.2937 0.2905 0.2644 0.2527 0.2423 0.2440 0.2008 0.1970 0.1951
0.1613 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87334046
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404089.41931145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87168749
PAW double counting = 61212.48586718 -59590.90148446
entropy T*S EENTRO = -0.00130641
eigenvalues EBANDS = -2614.08619826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84380099 eV
energy without entropy = -413.84249458 energy(sigma->0) = -413.84336552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3623754E-01 (-0.1744287E-03)
number of electron 674.0000009 magnetization -0.1659793
augmentation part 200.1575814 magnetization -0.1169803
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.175334 electrons x Angstroem
Tr[quadrupol] -14425.932268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction 14.532958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21293E-01 rms(broyden)= 0.21292E-01
rms(prec ) = 0.23055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
23.8410 9.4839 3.1970 3.1970 1.4555 1.4555 1.8056 1.8056 1.7059 1.7059
1.2268 1.0566 1.0566 0.8897 0.8897 0.6400 0.6400 0.6610 0.6610 0.7019
0.7019 0.5380 0.5380 0.4690 0.4189 0.4189 0.1166 0.3524 0.3524 0.3128
0.3128 0.2935 0.2935 0.2660 0.2625 0.2524 0.2423 0.2439 0.2008 0.1970
0.1951 0.1613 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.18435121
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404088.62890002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84575102
PAW double counting = 61210.77493761 -59589.17384942
entropy T*S EENTRO = -0.00115222
eigenvalues EBANDS = -2617.21478116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88003853 eV
energy without entropy = -413.87888630 energy(sigma->0) = -413.87965445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.2847566E-01 (-0.8877863E-04)
number of electron 674.0000009 magnetization -0.0990692
augmentation part 200.1557927 magnetization -0.0347871
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.165018 electrons x Angstroem
Tr[quadrupol] -14425.977759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction 15.154959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18451E-01 rms(broyden)= 0.18450E-01
rms(prec ) = 0.20685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
24.0650 8.9357 2.6546 2.0352 2.0352 1.8201 1.8201 1.4212 1.4212 1.0461
1.0461 0.8599 0.8599 0.7135 0.7135 0.7516 0.7516 0.5776 0.5776 0.5476
0.4746 0.4746 0.1475 0.1475 0.3683 0.1676 0.1708 0.3369 0.3369 0.3135
0.3030 0.3030 0.2010 0.1973 0.1954 0.2639 0.2531 0.2426 0.2437 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.80645520
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404089.62189166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83182275
PAW double counting = 61209.77082757 -59588.15573082
entropy T*S EENTRO = -0.00115691
eigenvalues EBANDS = -2616.87244478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90851419 eV
energy without entropy = -413.90735728 energy(sigma->0) = -413.90812855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.2027086E-01 (-0.1665309E-03)
number of electron 674.0000009 magnetization -0.0254887
augmentation part 200.1455163 magnetization 0.0191577
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.129416 electrons x Angstroem
Tr[quadrupol] -14426.323661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction 13.043682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92154E-02 rms(broyden)= 0.92123E-02
rms(prec ) = 0.99220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
23.9326 9.9933 2.8766 2.1293 2.1293 1.8368 1.8368 1.4255 1.4255 1.0505
1.0505 0.8597 0.8597 0.8353 0.8353 0.7236 0.7236 0.6006 0.6006 0.5325
0.5325 0.4684 0.4684 0.3708 0.1460 0.1460 0.3325 0.3325 0.1677 0.1708
0.3079 0.3079 0.2985 0.2009 0.1954 0.1973 0.2639 0.2524 0.2424 0.2439
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69548417
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404100.51342771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86537253
PAW double counting = 61204.71370575 -59583.02757178
entropy T*S EENTRO = -0.00093164
eigenvalues EBANDS = -2603.99502083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92878505 eV
energy without entropy = -413.92785341 energy(sigma->0) = -413.92847450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.4336733E-01 (-0.7762705E-04)
number of electron 674.0000009 magnetization -0.0311203
augmentation part 200.1419220 magnetization -0.0092366
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.120324 electrons x Angstroem
Tr[quadrupol] -14426.334044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction 12.845355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64083E-02 rms(broyden)= 0.64074E-02
rms(prec ) = 0.77540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
23.9404 10.8784 3.0317 2.2102 2.2102 1.7999 1.7999 1.4243 1.4243 1.0844
1.0844 0.8521 0.8521 0.9498 0.9498 0.6991 0.6991 0.6320 0.6320 0.5596
0.5596 0.4632 0.4632 0.4061 0.1464 0.1464 0.3648 0.1677 0.1708 0.2009
0.1954 0.1974 0.3297 0.3297 0.3067 0.3067 0.2982 0.2639 0.2523 0.2424
0.2441 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.49722418
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404102.15034209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83719289
PAW double counting = 61205.64365457 -59583.95776256
entropy T*S EENTRO = -0.00099337
eigenvalues EBANDS = -2602.17473045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97215239 eV
energy without entropy = -413.97115902 energy(sigma->0) = -413.97182126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9930
total energy-change (2. order) :-0.1983872E-01 (-0.1844512E-04)
number of electron 674.0000009 magnetization -0.0474753
augmentation part 200.1417485 magnetization -0.0307541
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.114058 electrons x Angstroem
Tr[quadrupol] -14426.327586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 11.836056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55632E-02 rms(broyden)= 0.55629E-02
rms(prec ) = 0.73972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
23.9358 11.4163 3.1066 2.2982 2.2982 1.7849 1.7849 1.4293 1.4293 1.1748
1.1748 0.8518 0.8518 0.9310 0.9310 0.7029 0.7029 0.6554 0.6554 0.5922
0.5922 0.4905 0.4905 0.4937 0.1465 0.1465 0.3746 0.1677 0.1708 0.2009
0.1954 0.1974 0.3545 0.3276 0.3276 0.3040 0.3040 0.2976 0.2639 0.2523
0.2424 0.2440 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48796813
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404103.25792566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82132405
PAW double counting = 61205.73297030 -59584.05609223
entropy T*S EENTRO = -0.00099511
eigenvalues EBANDS = -2600.05284506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99199111 eV
energy without entropy = -413.99099600 energy(sigma->0) = -413.99165941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8859
total energy-change (2. order) :-0.8884420E-02 (-0.7258987E-05)
number of electron 674.0000009 magnetization -0.0493193
augmentation part 200.1424880 magnetization -0.0311680
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.108533 electrons x Angstroem
Tr[quadrupol] -14426.371811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 11.586517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60075E-02 rms(broyden)= 0.60073E-02
rms(prec ) = 0.81015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
23.8670 11.8327 3.2557 2.3408 2.3408 1.7841 1.7841 1.4315 1.4315 1.2176
1.2176 0.8660 0.8660 0.9656 0.9656 0.7180 0.7180 0.7535 0.7535 0.5957
0.5957 0.5129 0.5129 0.4815 0.1472 0.1472 0.4081 0.1676 0.1708 0.3687
0.2009 0.1954 0.1974 0.3337 0.3337 0.2883 0.3042 0.3042 0.3071 0.2637
0.2523 0.2421 0.2440 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23846453
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404104.18648042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81352720
PAW double counting = 61205.53607525 -59583.86692221
entropy T*S EENTRO = -0.00102269
eigenvalues EBANDS = -2598.86812165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00087553 eV
energy without entropy = -413.99985284 energy(sigma->0) = -414.00053463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9044
total energy-change (2. order) :-0.6743305E-02 (-0.7923340E-05)
number of electron 674.0000009 magnetization -0.0198058
augmentation part 200.1430098 magnetization -0.0022792
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.101373 electrons x Angstroem
Tr[quadrupol] -14426.438339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction 11.124691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45094E-02 rms(broyden)= 0.45091E-02
rms(prec ) = 0.57992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
19.4355 11.5676 2.9964 2.4313 1.8208 1.2733 1.2733 1.5427 1.5427 1.1720
1.1720 0.9150 0.9150 0.6869 0.6869 0.5658 0.5658 0.5922 0.5922 0.5192
0.5192 0.1236 0.4163 0.3836 0.1547 0.3555 0.1677 0.1709 0.1955 0.2010
0.3173 0.3173 0.3050 0.2952 0.2337 0.2714 0.2635 0.2524 0.2446 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.77668331
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404105.69880705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80916122
PAW double counting = 61205.55821031 -59583.89732268
entropy T*S EENTRO = -0.00099244
eigenvalues EBANDS = -2596.88815597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00761884 eV
energy without entropy = -414.00662640 energy(sigma->0) = -414.00728802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7840
total energy-change (2. order) :-0.1253773E-02 (-0.2879644E-05)
number of electron 674.0000009 magnetization -0.0251715
augmentation part 200.1431523 magnetization -0.0147587
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.100010 electrons x Angstroem
Tr[quadrupol] -14426.426966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 10.676684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36900E-02 rms(broyden)= 0.36898E-02
rms(prec ) = 0.48682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
19.4809 11.6748 3.7114 2.4226 1.2816 1.2816 1.7652 1.6195 1.6195 1.5118
1.1808 0.8679 0.8679 0.6426 0.6426 0.6606 0.6606 0.5809 0.5809 0.5146
0.5146 0.1213 0.4156 0.4156 0.3610 0.1552 0.1677 0.1709 0.1953 0.2010
0.3383 0.3216 0.3085 0.3061 0.2938 0.2313 0.2634 0.2566 0.2529 0.2445
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32868391
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404105.89170151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80793999
PAW double counting = 61205.52593333 -59583.86457592
entropy T*S EENTRO = -0.00097991
eigenvalues EBANDS = -2596.24777696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00887261 eV
energy without entropy = -414.00789270 energy(sigma->0) = -414.00854597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7922
total energy-change (2. order) :-0.1895127E-02 (-0.3914026E-05)
number of electron 674.0000009 magnetization -0.0349930
augmentation part 200.1431495 magnetization -0.0244481
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.091919 electrons x Angstroem
Tr[quadrupol] -14426.500131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 9.812951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31144E-02 rms(broyden)= 0.31141E-02
rms(prec ) = 0.42602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
19.5067 11.7208 4.0809 2.4173 1.2742 1.2742 1.8590 1.6134 1.6134 1.5276
1.1679 0.8882 0.8882 0.9298 0.6765 0.6765 0.6673 0.5774 0.5774 0.5357
0.5357 0.5126 0.1215 0.4118 0.3918 0.3624 0.1550 0.1677 0.1709 0.2010
0.1953 0.3201 0.3201 0.3027 0.3027 0.2875 0.2307 0.2634 0.2519 0.2519
0.2445 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46499645
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404107.93690587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81053320
PAW double counting = 61205.05079904 -59583.39109043
entropy T*S EENTRO = -0.00097592
eigenvalues EBANDS = -2593.34172867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01076773 eV
energy without entropy = -414.00979182 energy(sigma->0) = -414.01044243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6941
total energy-change (2. order) :-0.9197893E-03 (-0.1542131E-05)
number of electron 674.0000009 magnetization -0.0349132
augmentation part 200.1430721 magnetization -0.0238053
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.087634 electrons x Angstroem
Tr[quadrupol] -14426.544018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 9.355481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27921E-02 rms(broyden)= 0.27918E-02
rms(prec ) = 0.37501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
19.4974 11.8467 4.5538 2.4097 2.0066 1.2732 1.2732 1.7097 1.5988 1.5988
1.1350 1.1350 0.9107 0.9107 0.6713 0.6713 0.6881 0.5738 0.5738 0.5663
0.5421 0.5421 0.4633 0.1222 0.4000 0.3935 0.3590 0.1553 0.1677 0.1709
0.2010 0.1954 0.3199 0.3199 0.3029 0.3029 0.2884 0.2304 0.2634 0.2539
0.2507 0.2445 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00754852
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404108.98853568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81102320
PAW double counting = 61204.65635145 -59582.99607628
entropy T*S EENTRO = -0.00098204
eigenvalues EBANDS = -2591.83462115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01168752 eV
energy without entropy = -414.01070548 energy(sigma->0) = -414.01136018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6921
total energy-change (2. order) :-0.6829997E-03 (-0.1290852E-05)
number of electron 674.0000009 magnetization -0.0295576
augmentation part 200.1428742 magnetization -0.0195294
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.083988 electrons x Angstroem
Tr[quadrupol] -14426.574091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 8.715610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18495E-02 rms(broyden)= 0.18491E-02
rms(prec ) = 0.21771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
19.5035 11.9834 4.8586 2.4081 2.2070 1.7089 1.6200 1.6200 1.2522 1.2522
1.1159 1.1159 1.0223 0.8698 0.8698 0.6654 0.6654 0.6051 0.6051 0.5733
0.5494 0.5494 0.4927 0.1235 0.3982 0.3982 0.1563 0.3634 0.1678 0.1710
0.1950 0.2009 0.3331 0.2297 0.3194 0.3144 0.3035 0.2982 0.2871 0.2633
0.2540 0.2506 0.2447 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36769655
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404109.99786340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81211559
PAW double counting = 61204.45837616 -59582.79761722
entropy T*S EENTRO = -0.00097945
eigenvalues EBANDS = -2590.18770322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01237052 eV
energy without entropy = -414.01139108 energy(sigma->0) = -414.01204404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6020
total energy-change (2. order) :-0.2102652E-03 (-0.5653638E-06)
number of electron 674.0000009 magnetization -0.0254709
augmentation part 200.1427645 magnetization -0.0169945
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.082074 electrons x Angstroem
Tr[quadrupol] -14426.596327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 8.517021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14363E-02 rms(broyden)= 0.14359E-02
rms(prec ) = 0.15967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
13.4916 11.1546 4.5125 2.4686 2.1698 1.2879 1.2879 1.6071 1.6071 1.3612
0.9173 0.9173 0.7500 0.7500 0.7553 0.7553 0.6125 0.5192 0.5192 0.4837
0.4837 0.1276 0.4020 0.4020 0.1598 0.1679 0.1711 0.3586 0.1946 0.3291
0.2246 0.3070 0.3070 0.2829 0.2904 0.2640 0.2544 0.2504 0.2435 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16911611
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404110.53098287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81300056
PAW double counting = 61204.42641366 -59582.76559305
entropy T*S EENTRO = -0.00097602
eigenvalues EBANDS = -2589.45716364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01258079 eV
energy without entropy = -414.01160477 energy(sigma->0) = -414.01225545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5919
total energy-change (2. order) :-0.1915827E-04 (-0.3101417E-06)
number of electron 674.0000009 magnetization -0.0207586
augmentation part 200.1428011 magnetization -0.0133881
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083047 electrons x Angstroem
Tr[quadrupol] -14426.372976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 3.910159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17298E-02 rms(broyden)= 0.17293E-02
rms(prec ) = 0.22718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
13.9392 11.2902 4.5477 2.4745 2.1766 1.3131 1.3131 1.6132 1.6132 1.3616
0.9412 0.9412 0.7668 0.7668 0.7139 0.7139 0.6322 0.6322 0.0686 0.5211
0.4924 0.4924 0.4508 0.1604 0.1676 0.1711 0.3926 0.3744 0.3596 0.1941
0.3238 0.2241 0.3074 0.3001 0.2817 0.2901 0.2649 0.2493 0.2493 0.2435
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56224992
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404110.83502769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81348190
PAW double counting = 61204.42607114 -59582.76551349
entropy T*S EENTRO = -0.00096890
eigenvalues EBANDS = -2584.54649728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01259995 eV
energy without entropy = -414.01163105 energy(sigma->0) = -414.01227698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3545
total energy-change (2. order) : 0.4551712E-04 (-0.5215338E-07)
number of electron 674.0000009 magnetization -0.0160136
augmentation part 200.1428167 magnetization -0.0099153
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.083910 electrons x Angstroem
Tr[quadrupol] -14426.257095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 1.697566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14758E-02 rms(broyden)= 0.14753E-02
rms(prec ) = 0.19735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
14.1415 11.3586 4.4870 2.5545 2.1739 1.6805 1.6805 1.3367 1.3367 1.3587
0.9673 0.9673 0.8218 0.8218 0.7330 0.7330 0.6417 0.6417 0.5305 0.5305
0.0820 0.5073 0.4531 0.4531 0.1595 0.1675 0.1711 0.1942 0.3792 0.3679
0.3507 0.2216 0.3200 0.3078 0.3078 0.2535 0.2503 0.2434 0.2446 0.2633
0.2811 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34965280
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404110.79715351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81333328
PAW double counting = 61204.43992317 -59582.77934842
entropy T*S EENTRO = -0.00097101
eigenvalues EBANDS = -2582.37159520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01255443 eV
energy without entropy = -414.01158342 energy(sigma->0) = -414.01223076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4444
total energy-change (2. order) : 0.3706861E-04 (-0.8045252E-07)
number of electron 674.0000009 magnetization -0.0042552
augmentation part 200.1428136 magnetization 0.0005178
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.083366 electrons x Angstroem
Tr[quadrupol] -14426.208350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 0.691618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87566E-03 rms(broyden)= 0.87482E-03
rms(prec ) = 0.99313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
14.1167 11.7736 4.6329 2.6272 2.2679 1.8293 1.8293 1.3090 1.3090 1.3272
1.1031 1.1031 0.7363 0.7363 0.7628 0.7628 0.6569 0.6569 0.0436 0.5684
0.5684 0.4796 0.4796 0.4628 0.4628 0.3782 0.1587 0.1674 0.1709 0.3600
0.1945 0.3356 0.2185 0.3207 0.3082 0.2985 0.2805 0.2678 0.2645 0.2507
0.2489 0.2434 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34370744
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404110.81577437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81314692
PAW double counting = 61204.44166934 -59582.78116923
entropy T*S EENTRO = -0.00098375
eigenvalues EBANDS = -2581.34671818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01251736 eV
energy without entropy = -414.01153361 energy(sigma->0) = -414.01218945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5998
total energy-change (2. order) :-0.3884555E-04 (-0.2755600E-06)
number of electron 674.0000009 magnetization -0.0053308
augmentation part 200.1427461 magnetization -0.0033543
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.081940 electrons x Angstroem
Tr[quadrupol] -14426.201417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 0.190831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10005E-02 rms(broyden)= 0.99978E-03
rms(prec ) = 0.14139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
14.1091 11.7040 4.7559 2.6891 2.4042 1.8832 1.8832 1.2934 1.2934 1.2431
1.2431 1.0551 0.8042 0.8042 0.8329 0.6689 0.6689 0.7080 0.5473 0.5473
0.0469 0.5605 0.5605 0.4813 0.4813 0.3842 0.3842 0.3588 0.1586 0.1675
0.1709 0.1946 0.2151 0.3204 0.3122 0.3029 0.2988 0.2786 0.2645 0.2645
0.2425 0.2446 0.2506 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84292690
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.11052682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81361750
PAW double counting = 61204.50835666 -59582.84827272
entropy T*S EENTRO = -0.00098747
eigenvalues EBANDS = -2580.55127472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01255621 eV
energy without entropy = -414.01156873 energy(sigma->0) = -414.01222705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.9135295E-04 (-0.8490626E-07)
number of electron 674.0000009 magnetization -0.0021613
augmentation part 200.1427676 magnetization -0.0001447
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.081069 electrons x Angstroem
Tr[quadrupol] -14426.214558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 0.188802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70510E-03 rms(broyden)= 0.70417E-03
rms(prec ) = 0.95797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
11.5933 5.5768 4.6855 2.6503 2.3964 1.6718 1.0887 1.0887 1.2760 1.1824
1.1824 0.8412 0.7692 0.7692 0.7443 0.0501 0.6688 0.6109 0.5157 0.5157
0.5106 0.4703 0.4703 0.3859 0.3859 0.1674 0.1710 0.1945 0.2016 0.3430
0.3278 0.3079 0.2946 0.2842 0.2653 0.2587 0.2512 0.2453 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84090260
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.28460332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81368156
PAW double counting = 61204.50556462 -59582.84566049
entropy T*S EENTRO = -0.00098656
eigenvalues EBANDS = -2580.37515043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01264756 eV
energy without entropy = -414.01166100 energy(sigma->0) = -414.01231871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3572
total energy-change (2. order) :-0.5835123E-04 (-0.7518458E-07)
number of electron 674.0000009 magnetization -0.0032075
augmentation part 200.1427385 magnetization -0.0019954
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.080390 electrons x Angstroem
Tr[quadrupol] -14426.220718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 0.187220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51886E-03 rms(broyden)= 0.51761E-03
rms(prec ) = 0.72873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
11.6250 5.1647 5.0085 2.9877 2.3747 1.6910 1.0899 1.0899 1.2778 1.2778
1.1522 0.8685 0.7592 0.7592 0.7507 0.6899 0.6899 0.0499 0.5896 0.5088
0.5088 0.4718 0.4258 0.4258 0.3700 0.3700 0.1675 0.1710 0.1941 0.2027
0.3287 0.3287 0.2220 0.3083 0.2939 0.2826 0.2606 0.2540 0.2432 0.2458
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83932327
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.35931156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81381664
PAW double counting = 61204.56785043 -59582.90805207
entropy T*S EENTRO = -0.00098432
eigenvalues EBANDS = -2580.29895276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01270591 eV
energy without entropy = -414.01172159 energy(sigma->0) = -414.01237780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.3650926E-04 (-0.3966392E-07)
number of electron 674.0000009 magnetization -0.0035877
augmentation part 200.1427551 magnetization -0.0022373
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.079904 electrons x Angstroem
Tr[quadrupol] -14426.238917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 0.424496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39235E-03 rms(broyden)= 0.39070E-03
rms(prec ) = 0.52514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
11.6344 5.1871 5.1871 3.2471 2.3988 1.7373 1.0847 1.0847 1.3527 1.3527
1.1575 0.9315 0.7375 0.7375 0.7688 0.7688 0.7439 0.0455 0.6093 0.5169
0.5169 0.5456 0.4611 0.4267 0.3930 0.3861 0.3574 0.1674 0.1710 0.1933
0.1954 0.2151 0.3260 0.3085 0.2993 0.2922 0.2781 0.2604 0.2430 0.2451
0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07660134
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.42649613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81377037
PAW double counting = 61204.53590418 -59582.87595140
entropy T*S EENTRO = -0.00098244
eigenvalues EBANDS = -2580.46919281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01274242 eV
energy without entropy = -414.01175999 energy(sigma->0) = -414.01241494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3187
total energy-change (2. order) :-0.4956870E-04 (-0.4784263E-07)
number of electron 674.0000009 magnetization -0.0021379
augmentation part 200.1427716 magnetization -0.0008074
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.079357 electrons x Angstroem
Tr[quadrupol] -14426.256227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 0.658363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32374E-03 rms(broyden)= 0.32173E-03
rms(prec ) = 0.40399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
11.5830 5.5188 5.5188 3.4830 2.4108 1.9555 1.0844 1.0844 1.3695 1.3000
1.3000 0.9806 0.8004 0.8004 0.7379 0.7379 0.7383 0.5494 0.5494 0.6291
0.0442 0.5572 0.5034 0.4556 0.4261 0.3770 0.3770 0.1675 0.1710 0.1888
0.1950 0.2043 0.3419 0.3274 0.2284 0.3083 0.2964 0.2831 0.2665 0.2602
0.2445 0.2470 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31047140
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.47444176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81364515
PAW double counting = 61204.50669346 -59582.84659517
entropy T*S EENTRO = -0.00098222
eigenvalues EBANDS = -2580.65518732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01279199 eV
energy without entropy = -414.01180977 energy(sigma->0) = -414.01246458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3364
total energy-change (2. order) :-0.3547745E-04 (-0.5395130E-07)
number of electron 674.0000009 magnetization -0.0031474
augmentation part 200.1427729 magnetization -0.0022746
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.078849 electrons x Angstroem
Tr[quadrupol] -14426.272032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 0.889397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27557E-03 rms(broyden)= 0.27321E-03
rms(prec ) = 0.36991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
11.6206 5.7425 5.7425 3.6552 2.3989 2.0154 1.5581 1.0904 1.0904 1.2946
1.2946 0.9969 0.8662 0.8662 0.7205 0.7205 0.7091 0.7091 0.0446 0.5536
0.5536 0.6163 0.5481 0.4746 0.4177 0.3811 0.3811 0.1674 0.1711 0.1825
0.1972 0.1943 0.2210 0.3437 0.3332 0.3253 0.3080 0.2950 0.2815 0.2610
0.2610 0.2446 0.2471 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54150725
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.50632562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81354781
PAW double counting = 61204.50781709 -59582.84768325
entropy T*S EENTRO = -0.00098217
eigenvalues EBANDS = -2580.85431303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01282747 eV
energy without entropy = -414.01184529 energy(sigma->0) = -414.01250008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2802
total energy-change (2. order) :-0.4412473E-04 (-0.2641048E-07)
number of electron 674.0000009 magnetization -0.0006049
augmentation part 200.1427888 magnetization 0.0004441
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.078617 electrons x Angstroem
Tr[quadrupol] -14426.285581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 1.121356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19379E-03 rms(broyden)= 0.19042E-03
rms(prec ) = 0.19954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
10.5979 6.0235 3.4251 3.4251 2.2405 1.9114 1.7276 1.3356 1.3356 1.0447
0.9141 0.7936 0.7078 0.7078 0.5762 0.5762 0.6992 0.6611 0.0430 0.5237
0.5019 0.4085 0.4085 0.1673 0.1710 0.1726 0.1943 0.3588 0.3504 0.3355
0.3120 0.3120 0.3199 0.2972 0.2869 0.2593 0.2532 0.2422 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77346802
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.50254647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81339822
PAW double counting = 61204.50226592 -59582.84211837
entropy T*S EENTRO = -0.00098188
eigenvalues EBANDS = -2581.08996151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01287159 eV
energy without entropy = -414.01188971 energy(sigma->0) = -414.01254430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2627
total energy-change (2. order) :-0.1202095E-04 (-0.1695760E-07)
number of electron 674.0000009 magnetization -0.0018592
augmentation part 200.1427732 magnetization -0.0014923
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.078481 electrons x Angstroem
Tr[quadrupol] -14426.309199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 1.587725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90400E-04 rms(broyden)= 0.82938E-04
rms(prec ) = 0.88659E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
10.6513 6.5560 3.5311 3.5311 2.2416 1.8598 1.8598 1.3278 1.3278 1.1588
0.9156 0.8164 0.7743 0.7071 0.7071 0.6653 0.5751 0.5751 0.0456 0.5280
0.5100 0.4648 0.4238 0.1674 0.1698 0.1709 0.1941 0.3651 0.3416 0.3416
0.3302 0.3190 0.3190 0.3093 0.2946 0.2669 0.2332 0.2543 0.2518 0.2423
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23983690
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.48682115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81335747
PAW double counting = 61204.52609404 -59582.86591266
entropy T*S EENTRO = -0.00098213
eigenvalues EBANDS = -2581.57206055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01288361 eV
energy without entropy = -414.01190148 energy(sigma->0) = -414.01255624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2506
total energy-change (2. order) :-0.2220409E-04 (-0.1438135E-07)
number of electron 674.0000009 magnetization -0.0017242
augmentation part 200.1427834 magnetization -0.0011251
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.078319 electrons x Angstroem
Tr[quadrupol] -14426.322229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 1.818136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11294E-03 rms(broyden)= 0.10707E-03
rms(prec ) = 0.11900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
10.6611 6.6932 3.8515 3.8515 2.2988 1.9373 1.9373 1.3910 1.3910 1.2544
0.9415 0.8822 0.7678 0.7678 0.7755 0.6585 0.0482 0.5988 0.5224 0.5224
0.5281 0.5017 0.4369 0.1674 0.1698 0.1708 0.1941 0.2150 0.3664 0.3614
0.3404 0.3404 0.3160 0.3160 0.2436 0.2466 0.2466 0.2556 0.2656 0.2945
0.3178 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47024871
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.49148677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81329909
PAW double counting = 61204.52362699 -59582.86352792
entropy T*S EENTRO = -0.00098159
eigenvalues EBANDS = -2581.79768878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01290582 eV
energy without entropy = -414.01192422 energy(sigma->0) = -414.01257862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2545
total energy-change (2. order) :-0.1547717E-04 (-0.1456256E-07)
number of electron 674.0000009 magnetization -0.0010426
augmentation part 200.1427814 magnetization -0.0005284
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078136 electrons x Angstroem
Tr[quadrupol] -14426.334876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 2.047003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95488E-04 rms(broyden)= 0.88462E-04
rms(prec ) = 0.10485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
10.6747 7.0585 4.7537 3.4236 2.4655 1.9414 1.9414 1.4975 1.3419 1.3419
1.0561 0.8969 0.7822 0.7822 0.7844 0.6912 0.0478 0.6242 0.5179 0.5179
0.5558 0.5138 0.4876 0.4164 0.1671 0.1706 0.1706 0.1953 0.1953 0.3276
0.3276 0.3599 0.3497 0.3302 0.3302 0.3181 0.2981 0.2915 0.2380 0.2621
0.2557 0.2457 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69911720
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.49150321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81327126
PAW double counting = 61204.52742886 -59582.86733680
entropy T*S EENTRO = -0.00098169
eigenvalues EBANDS = -2582.02652138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01292129 eV
energy without entropy = -414.01193961 energy(sigma->0) = -414.01259407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2447
total energy-change (2. order) :-0.8567768E-05 (-0.1236669E-07)
number of electron 674.0000009 magnetization -0.0010426
augmentation part 200.1427814 magnetization -0.0005284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.077982 electrons x Angstroem
Tr[quadrupol] -14426.346894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.275644 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92775913
Ewald energy TEWEN = 354246.38297115
-Hartree energ DENC = -404111.48774705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81327416
PAW double counting = 61204.53191669 -59582.87178274
entropy T*S EENTRO = -0.00098222
eigenvalues EBANDS = -2582.25897229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01292986 eV
energy without entropy = -414.01194765 energy(sigma->0) = -414.01260246
--------------------------------------------------------------------------------------------------------
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 -73.9539 2 -73.9441 3 -73.9547 4 -73.9457 5 -73.9490
6 -73.9402 7 -73.9486 8 -73.9466 9 -73.9526 10 -73.9492
11 -73.9544 12 -73.9494 13 -73.9499 14 -73.9518 15 -73.9511
16 -73.9470 17 -74.4791 18 -74.4741 19 -74.4688 20 -74.4670
21 -74.4657 22 -74.4680 23 -74.4620 24 -74.4733 25 -74.4692
26 -74.4665 27 -74.4666 28 -74.4703 29 -74.4795 30 -74.4810
31 -74.4667 32 -74.4781 33 -74.4776 34 -74.4597 35 -74.4988
36 -74.4778 37 -74.4632 38 -74.4699 39 -74.4708 40 -74.4796
41 -74.4564 42 -74.4578 43 -74.4530 44 -74.4562 45 -74.4519
46 -74.4709 47 -74.5063 48 -74.4576 49 -73.9539 50 -73.9436
51 -73.9714 52 -73.9447 53 -73.9975 54 -73.9432 55 -73.9491
56 -73.9680 57 -73.9520 58 -73.9458 59 -73.9607 60 -73.9540
61 -73.9672 62 -73.9276 63 -73.9568 64 -73.9702 65 -38.2081
66 -40.4504 67 -39.8117 68 -40.2666 69 -76.8460 70 -76.5041
71 -76.0855 72 -76.1190 73 -94.7029
E-fermi : -0.2969 XC(G=0): -5.1299 alpha+bet : -5.3804
Fermi energy: -0.2969457774
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5975 1.00000
2 -21.0819 1.00000
3 -20.4754 1.00000
4 -19.7652 1.00000
5 -11.1657 1.00000
6 -9.9064 1.00000
7 -9.0868 1.00000
8 -8.5962 1.00000
9 -8.5272 1.00000
10 -8.0720 1.00000
11 -8.0685 1.00000
12 -8.0676 1.00000
13 -8.0629 1.00000
14 -8.0605 1.00000
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16 -7.4354 1.00000
17 -7.3804 1.00000
18 -7.1388 1.00000
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21 -6.9993 1.00000
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24 -6.9903 1.00000
25 -6.9794 1.00000
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27 -6.9709 1.00000
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31 -6.5445 1.00000
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35 -6.2686 1.00000
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55 -6.0599 1.00000
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61 -5.8630 1.00000
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63 -5.8576 1.00000
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65 -5.8109 1.00000
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72 -5.4677 1.00000
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86 -5.2203 1.00000
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88 -5.1878 1.00000
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91 -5.1811 1.00000
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206 -3.0409 1.00000
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280 -1.5249 1.00000
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282 -1.5131 1.00000
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284 -1.4999 1.00000
285 -1.4885 1.00000
286 -1.4800 1.00000
287 -1.4614 1.00000
288 -1.3630 1.00000
289 -1.3600 1.00000
290 -1.3560 1.00000
291 -1.3539 1.00000
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293 -1.3453 1.00000
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295 -1.2474 1.00000
296 -1.2438 1.00000
297 -1.2368 1.00000
298 -1.0694 1.00000
299 -1.0553 1.00000
300 -1.0226 1.00000
301 -0.8396 1.00000
302 -0.8382 1.00000
303 -0.8345 1.00000
304 -0.8325 1.00000
305 -0.8302 1.00000
306 -0.8263 1.00000
307 -0.7689 1.00000
308 -0.7668 1.00000
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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) -37.81852
E6 (eV) : -20.0088
E8 (eV) : -17.8098
% E8 : 47.09
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 389885.95987388981.53189************ -437.53896 -111.67621 84.77063
Hartree400032.17369399356.65093************ -293.89028 -105.19754 94.70287
E(xc) -2989.71576 -2990.49217 -3008.60163 -0.58547 -0.04607 -0.04622
Local ************************807722.30290 717.23289 215.46631 -186.04432
n-local 309.45239 307.08389 243.75607 -0.26068 2.15998 0.31264
augment 3335.40945 3336.88889 3450.28583 0.58343 -1.23701 -0.00388
Kinetic 9849.92277 9859.55985 10163.27098 17.36350 -2.23509 6.05844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77603 -39.69492 -26.82212 0.02422 0.01300 -0.01653
-------------------------------------------------------------------------------------
Total -67.78162 -67.48934 -0.86798 2.92865 -2.75263 -0.26638
in kB -35.11474 -34.96332 -0.44967 1.51721 -1.42602 -0.13800
external pressure = -23.51 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+00 0.105E+00 0.287E+04 0.165E+00 -.904E-01 -.287E+04 -.276E-02 -.109E-01 -.103E+01 0.497E-04 0.303E-03 -.496E-03
-.190E+00 -.297E+00 0.288E+04 0.174E+00 0.309E+00 -.287E+04 0.168E-01 -.957E-02 -.101E+01 0.750E-04 0.113E-03 -.535E-03
-.241E+00 -.597E+00 0.287E+04 0.253E+00 0.591E+00 -.287E+04 -.762E-02 0.168E-01 -.103E+01 0.124E-03 0.337E-03 -.607E-03
0.546E+00 -.475E+00 0.287E+04 -.529E+00 0.508E+00 -.287E+04 -.161E-01 -.334E-01 -.103E+01 0.180E-03 0.957E-04 -.586E-03
0.181E+00 0.322E+00 0.287E+04 -.192E+00 -.354E+00 -.287E+04 0.135E-01 0.354E-01 -.103E+01 0.134E-03 -.326E-04 -.562E-03
-.466E+00 0.403E+00 0.287E+04 0.459E+00 -.396E+00 -.287E+04 0.165E-01 -.863E-02 -.109E+01 0.164E-03 -.114E-03 -.617E-03
-.395E+00 0.487E+00 0.287E+04 0.415E+00 -.493E+00 -.287E+04 -.211E-01 0.157E-01 -.106E+01 0.149E-03 0.374E-04 -.642E-03
0.228E+00 0.327E-02 0.287E+04 -.248E+00 -.984E-03 -.287E+04 0.281E-01 0.508E-02 -.104E+01 0.122E-03 -.163E-03 -.629E-03
-.795E-02 -.472E+00 0.287E+04 0.242E-01 0.505E+00 -.287E+04 -.143E-01 -.315E-01 -.104E+01 -.720E-04 -.698E-04 -.564E-03
0.424E+00 -.282E+00 0.287E+04 -.435E+00 0.293E+00 -.287E+04 0.245E-02 -.904E-02 -.104E+01 -.562E-04 0.117E-03 -.506E-03
-.359E+00 -.332E+00 0.287E+04 0.346E+00 0.336E+00 -.287E+04 0.805E-02 -.665E-03 -.104E+01 -.184E-03 -.429E-04 -.534E-03
-.395E-01 -.729E+00 0.287E+04 0.344E-01 0.747E+00 -.287E+04 0.159E-01 -.164E-01 -.103E+01 -.118E-03 0.150E-03 -.618E-03
-.130E+00 0.430E+00 0.287E+04 0.157E+00 -.440E+00 -.287E+04 -.329E-01 0.154E-01 -.107E+01 -.566E-04 -.274E-03 -.699E-03
-.179E+00 0.553E+00 0.287E+04 0.189E+00 -.550E+00 -.287E+04 -.761E-02 -.138E-02 -.104E+01 -.128E-03 -.241E-04 -.731E-03
0.292E+00 0.662E+00 0.287E+04 -.273E+00 -.659E+00 -.287E+04 -.275E-01 -.577E-02 -.102E+01 -.229E-03 -.335E-03 -.667E-03
0.473E+00 0.571E+00 0.287E+04 -.495E+00 -.572E+00 -.287E+04 0.224E-01 -.238E-02 -.101E+01 -.155E-03 -.995E-04 -.662E-03
0.126E+01 -.208E+01 0.107E+04 -.127E+01 0.208E+01 -.107E+04 -.130E-02 0.580E-02 -.405E+00 -.478E-04 0.863E-04 -.928E-03
-.119E+01 0.680E+00 0.107E+04 0.121E+01 -.666E+00 -.107E+04 -.290E-01 -.256E-01 -.400E+00 0.176E-03 0.233E-03 -.938E-03
-.237E+01 -.228E+01 0.107E+04 0.235E+01 0.231E+01 -.107E+04 0.145E-01 -.257E-01 -.428E+00 0.197E-03 0.238E-03 -.105E-02
0.503E+01 0.158E+01 0.107E+04 -.501E+01 -.157E+01 -.107E+04 -.375E-01 -.228E-01 -.397E+00 -.120E-03 0.189E-03 -.101E-02
-.409E+00 0.121E+01 0.106E+04 0.376E+00 -.120E+01 -.106E+04 0.382E-01 -.165E-01 -.388E+00 -.772E-04 -.325E-03 -.125E-02
0.305E+01 0.488E+01 0.107E+04 -.302E+01 -.487E+01 -.106E+04 -.140E-01 -.259E-01 -.396E+00 -.171E-03 -.189E-03 -.131E-02
0.528E+00 -.152E+01 0.107E+04 -.517E+00 0.156E+01 -.107E+04 -.116E-01 -.420E-01 -.376E+00 0.100E-03 -.835E-04 -.122E-02
0.148E+01 0.256E+01 0.106E+04 -.138E+01 -.253E+01 -.106E+04 -.923E-01 -.502E-01 -.481E+00 0.730E-04 -.717E-04 -.112E-02
-.432E+01 0.478E+00 0.107E+04 0.428E+01 -.412E+00 -.107E+04 0.447E-01 -.734E-01 -.422E+00 0.178E-03 0.262E-03 -.103E-02
-.157E+01 -.561E+01 0.107E+04 0.158E+01 0.560E+01 -.107E+04 -.277E-02 0.542E-02 -.394E+00 0.183E-04 0.238E-03 -.101E-02
0.572E+00 0.127E+01 0.107E+04 -.582E+00 -.128E+01 -.107E+04 0.259E-01 -.622E-02 -.407E+00 -.236E-03 0.201E-03 -.108E-02
0.261E+01 -.560E+01 0.107E+04 -.261E+01 0.557E+01 -.107E+04 -.297E-02 0.407E-01 -.392E+00 -.168E-03 0.831E-04 -.913E-03
-.326E+01 0.339E+01 0.107E+04 0.326E+01 -.337E+01 -.107E+04 0.108E-01 -.232E-01 -.421E+00 0.203E-03 -.134E-03 -.105E-02
0.810E-01 0.577E-01 0.107E+04 -.950E-01 -.554E-01 -.106E+04 0.742E-02 0.440E-02 -.426E+00 -.727E-04 -.334E-03 -.102E-02
-.121E+01 0.563E+01 0.107E+04 0.113E+01 -.562E+01 -.107E+04 0.796E-01 -.243E-01 -.423E+00 -.107E-03 -.285E-03 -.118E-02
-.197E+00 -.350E+01 0.106E+04 0.224E+00 0.341E+01 -.106E+04 -.208E-01 0.801E-01 -.469E+00 0.497E-04 -.106E-03 -.972E-03
0.903E+01 0.201E+02 -.751E+03 -.900E+01 -.201E+02 0.751E+03 -.703E-02 -.726E-01 0.277E+00 -.132E-03 0.604E-04 -.327E-03
0.171E+02 -.527E+01 -.746E+03 -.170E+02 0.526E+01 0.746E+03 -.315E-01 0.499E-02 0.291E+00 -.235E-03 0.324E-03 -.360E-03
0.132E+02 0.119E+02 -.774E+03 -.132E+02 -.119E+02 0.774E+03 -.103E+00 -.698E-01 0.285E+00 -.139E-03 0.175E-03 -.500E-03
0.433E+01 -.297E+01 -.765E+03 -.437E+01 0.293E+01 0.765E+03 0.169E-01 0.292E-01 0.428E+00 0.523E-04 0.278E-03 -.503E-03
0.182E+01 0.145E+02 -.771E+03 -.176E+01 -.145E+02 0.771E+03 -.614E-01 -.200E-01 0.456E+00 0.902E-04 -.412E-03 -.435E-03
-.336E+01 -.590E+01 -.776E+03 0.334E+01 0.590E+01 0.776E+03 0.206E-01 0.445E-02 0.457E+00 0.189E-03 -.173E-03 -.680E-03
0.338E+01 0.699E+01 -.774E+03 -.338E+01 -.702E+01 0.773E+03 0.420E-02 0.352E-01 0.445E+00 -.209E-04 -.232E-03 -.664E-03
0.784E+01 -.834E+01 -.768E+03 -.782E+01 0.838E+01 0.768E+03 -.237E-01 -.264E-01 0.450E+00 -.322E-04 -.152E-03 -.477E-03
-.165E+02 -.810E+01 -.756E+03 0.165E+02 0.804E+01 0.755E+03 0.294E-01 0.623E-01 0.436E+00 0.263E-03 0.246E-03 -.531E-03
-.115E+02 0.164E+02 -.743E+03 0.115E+02 -.164E+02 0.743E+03 -.289E-01 -.248E-01 0.578E+00 0.152E-03 -.603E-04 -.319E-03
-.531E+01 -.987E+01 -.735E+03 0.533E+01 0.984E+01 0.735E+03 0.240E-01 0.270E-01 0.216E+00 -.790E-04 0.294E-03 -.373E-03
-.966E+01 0.672E+01 -.769E+03 0.962E+01 -.674E+01 0.768E+03 0.410E-01 0.146E-01 0.482E+00 0.122E-03 0.609E-04 -.511E-03
-.776E+01 -.163E+02 -.763E+03 0.776E+01 0.163E+02 0.762E+03 0.559E-02 -.107E-01 0.499E+00 0.219E-04 -.125E-05 -.668E-03
-.182E+01 -.229E+01 -.774E+03 0.178E+01 0.231E+01 0.774E+03 0.484E-01 -.140E-01 0.472E+00 -.116E-03 -.140E-03 -.624E-03
0.333E+01 -.225E+02 -.764E+03 -.333E+01 0.224E+02 0.764E+03 0.656E-02 0.119E+00 0.301E+00 -.179E-03 0.312E-04 -.490E-03
-.365E+01 0.538E+01 -.774E+03 0.363E+01 -.533E+01 0.774E+03 0.235E-01 -.519E-01 0.449E+00 0.490E-04 -.298E-03 -.429E-03
0.121E+02 0.662E+02 -.242E+04 -.120E+02 -.668E+02 0.242E+04 -.229E+00 0.589E+00 0.170E+01 -.100E-03 0.357E-05 0.250E-03
0.272E+02 0.678E+02 -.259E+04 -.272E+02 -.679E+02 0.259E+04 -.295E-01 0.157E+00 0.106E+01 0.144E-03 0.599E-04 0.187E-03
0.794E+02 0.659E+02 -.250E+04 -.800E+02 -.670E+02 0.250E+04 0.617E+00 0.107E+01 0.260E+01 -.395E-05 0.222E-03 0.140E-03
-.145E+02 0.778E+02 -.259E+04 0.145E+02 -.778E+02 0.259E+04 -.256E-01 -.177E-01 0.755E+00 -.117E-04 -.129E-03 0.164E-03
0.261E+02 -.930E+02 -.246E+04 -.256E+02 0.941E+02 0.245E+04 -.512E+00 -.113E+01 0.209E+01 -.206E-03 0.136E-04 0.264E-04
0.128E+02 -.278E+02 -.262E+04 -.129E+02 0.279E+02 0.262E+04 0.791E-01 -.895E-01 0.938E+00 -.137E-03 -.151E-03 -.120E-03
0.559E+02 -.336E+02 -.257E+04 -.563E+02 0.338E+02 0.257E+04 0.394E+00 -.226E+00 0.121E+01 0.297E-04 0.621E-04 -.130E-03
0.824E+01 0.566E+01 -.263E+04 -.826E+01 -.564E+01 0.263E+04 0.233E-01 0.525E-02 0.101E+01 0.190E-03 -.138E-03 -.116E-03
0.140E+02 0.207E+02 -.263E+04 -.141E+02 -.209E+02 0.263E+04 0.628E-01 0.165E+00 0.106E+01 -.445E-07 0.113E-03 0.378E-04
0.188E+01 0.148E+02 -.261E+04 -.204E+01 -.148E+02 0.261E+04 0.137E+00 0.169E-01 0.109E+01 0.700E-04 0.231E-03 0.339E-05
-.275E+02 0.209E+02 -.262E+04 0.275E+02 -.209E+02 0.262E+04 -.101E-01 0.240E-01 0.103E+01 -.135E-03 -.430E-04 -.114E-04
-.901E+02 0.254E+02 -.253E+04 0.902E+02 -.255E+02 0.253E+04 -.419E-01 0.544E-01 0.690E+00 0.364E-04 0.978E-05 0.128E-03
-.149E+02 -.260E+02 -.263E+04 0.148E+02 0.260E+02 0.263E+04 0.691E-02 0.618E-01 0.988E+00 0.125E-03 -.115E-03 -.804E-04
-.542E+02 -.939E+02 -.250E+04 0.545E+02 0.939E+02 0.250E+04 -.274E+00 0.734E-01 0.217E-01 -.377E-04 -.212E-04 0.269E-04
-.634E+01 -.584E+02 -.261E+04 0.646E+01 0.585E+02 0.261E+04 -.107E+00 -.454E-01 0.978E+00 -.177E-03 -.126E-03 -.842E-04
-.376E+02 -.316E+02 -.261E+04 0.375E+02 0.315E+02 0.261E+04 0.573E-01 0.191E-01 0.964E+00 0.216E-03 0.602E-05 -.101E-03
-.175E+02 0.477E+02 -.270E+03 0.176E+02 -.467E+02 0.271E+03 -.122E+00 0.627E+00 0.470E+00 -.746E-05 0.613E-06 0.133E-04
-.585E+02 -.661E+02 -.262E+03 0.641E+02 0.721E+02 0.257E+03 -.455E+01 -.505E+01 0.452E+01 -.939E-05 -.614E-05 0.211E-04
-.325E+02 0.367E+02 -.315E+03 0.401E+02 -.403E+02 0.318E+03 -.718E+01 0.346E+01 -.272E+01 0.516E-06 0.471E-05 -.545E-06
0.162E+02 -.948E+02 -.329E+03 -.160E+02 0.103E+03 0.331E+03 -.501E+00 -.796E+01 -.232E+01 0.476E-05 -.111E-04 -.119E-04
-.335E+02 -.655E+02 -.167E+04 0.941E+01 0.490E+02 0.167E+04 0.236E+02 0.147E+02 -.550E+01 -.614E-04 0.101E-04 0.108E-03
0.185E+03 0.414E+01 -.183E+04 -.219E+03 -.259E+02 0.181E+04 0.342E+02 0.218E+02 0.162E+02 0.360E-04 0.258E-04 -.368E-04
-.233E+03 0.212E+03 -.164E+04 0.260E+03 -.232E+03 0.164E+04 -.294E+02 0.198E+02 0.209E+01 -.808E-04 0.458E-04 -.314E-04
0.253E+03 -.318E+02 -.168E+04 -.298E+03 0.396E+02 0.168E+04 0.449E+02 -.957E+01 -.355E+01 0.949E-04 -.336E-04 -.951E-04
-.131E+03 -.731E+02 -.174E+04 0.135E+03 0.845E+02 0.175E+04 -.303E+01 -.104E+02 -.145E+02 -.432E-04 -.328E-04 -.674E-04
-----------------------------------------------------------------------------------------------
-.582E+02 -.280E+02 0.391E+01 -.426E-12 -.256E-12 -.125E-10 0.582E+02 0.280E+02 -.387E+01 -.634E-04 0.627E-06 -.344E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00548 6.36647 0.03098 -0.009627 0.003852 -0.016617
9.61956 8.76603 0.02784 0.001098 0.001814 -0.029722
8.23427 6.36576 0.03312 0.005117 0.010419 -0.011208
6.84819 8.76697 0.03063 0.000762 -0.000454 -0.011073
12.39152 3.96449 0.03256 0.002131 0.002892 -0.006087
11.00550 1.56493 0.03169 0.009032 -0.001142 0.002126
9.62015 3.96531 0.03056 -0.001239 0.009122 -0.016470
2.68938 1.56546 0.03059 0.008026 0.007229 -0.014683
15.16339 8.76663 0.03466 0.001939 0.001827 -0.007772
13.77692 6.36610 0.03262 -0.008982 0.002856 -0.025374
12.39096 8.76606 0.03154 -0.005640 0.003820 -0.019712
5.46178 6.36588 0.03341 0.010622 0.001490 -0.018133
8.23430 1.56413 0.03162 -0.005238 0.005046 -0.011619
6.84823 3.96529 0.03329 0.002055 0.001944 -0.004896
5.46246 1.56510 0.03292 -0.009159 -0.003079 -0.013818
4.07603 3.96529 0.03227 0.001026 -0.003629 -0.013138
12.39114 7.16366 2.32415 -0.006435 0.001972 -0.032528
11.00620 4.76433 2.32359 -0.012640 -0.010894 -0.015409
9.61975 7.16542 2.32687 -0.000727 0.000064 -0.037548
13.78083 4.76438 2.32806 -0.015294 -0.013908 -0.051276
11.00426 9.56474 2.32439 0.005589 -0.004764 -0.030585
4.07771 2.36695 2.32838 0.010693 -0.012585 -0.027515
8.23537 9.56608 2.32063 -0.001158 -0.001682 -0.038984
12.39672 2.36700 2.33028 0.010827 -0.011990 -0.032999
8.23122 4.76603 2.32664 0.009594 -0.007724 -0.022225
6.84672 7.16275 2.32764 0.013812 -0.003166 -0.031534
5.46045 4.76471 2.33039 0.015738 -0.015606 -0.066648
15.16395 7.16013 2.32741 -0.002409 0.009414 -0.044154
9.62022 2.36419 2.32404 0.005437 -0.004957 -0.013102
13.77713 9.56463 2.32577 -0.006569 0.006170 -0.014847
6.84420 2.36571 2.32737 0.007903 -0.011728 -0.031705
16.54972 9.56046 2.32874 0.006043 -0.006052 -0.009196
5.46372 3.16104 4.58661 0.022399 -0.012240 0.022833
4.07631 5.55893 4.57737 -0.014127 -0.002281 -0.024336
2.69763 3.16050 4.58906 -0.030767 -0.019254 0.014540
12.38805 5.55599 4.57320 -0.022028 -0.005883 0.016059
6.85237 0.76090 4.57820 0.003174 0.005929 0.065846
11.00498 7.95822 4.57603 0.002088 0.001927 0.028770
4.07590 0.75636 4.57479 0.007901 0.000801 0.031647
13.77743 7.96230 4.57236 -0.001552 0.020886 0.027283
9.61866 5.55310 4.58087 -0.007909 -0.002144 0.064047
8.23714 3.15711 4.57516 0.015299 -0.019721 0.089832
6.84962 5.55600 4.58435 0.042011 -0.000839 -0.017096
11.00403 3.15764 4.57864 -0.001433 -0.002736 0.048215
8.23308 7.96127 4.57404 0.004901 -0.013929 0.036279
1.30149 0.75933 4.57344 0.005669 0.000775 0.038655
5.46224 7.95491 4.58444 0.008249 0.027273 0.018632
9.61813 0.76122 4.57954 -0.001370 -0.000627 0.058952
6.86763 3.93280 6.87523 -0.080654 0.000231 -0.152825
5.46134 1.53901 6.86894 -0.000837 0.012801 0.049963
4.06232 3.94601 6.87200 -0.006801 0.007793 -0.109529
8.23647 1.55235 6.90253 0.005377 -0.019437 0.038177
5.46881 6.36741 6.85442 0.014247 -0.034225 -0.131267
15.15716 8.75994 6.87321 -0.006255 0.009499 0.051435
13.75532 6.36289 6.84957 0.000890 0.013486 -0.039479
12.38792 8.75325 6.87160 0.002874 0.031435 0.023263
2.68582 1.54084 6.87027 0.005443 0.010970 0.041849
12.38122 3.94960 6.87201 -0.022768 0.009377 0.039467
11.00550 1.54915 6.87353 -0.011250 0.011925 0.022045
9.62038 3.94547 6.90191 0.028882 -0.023873 0.040773
9.61933 8.74760 6.87346 -0.001278 0.008448 0.019179
8.24660 6.35497 6.88650 0.048463 0.144299 -0.267984
6.85382 8.75623 6.87192 0.009540 0.004683 0.047145
11.00214 6.35022 6.87538 -0.027367 -0.015913 0.022511
8.25009 3.44134 9.32836 0.003245 1.608569 1.457662
8.12223 5.48682 8.97700 1.095716 0.966655 -0.530296
5.54906 4.75093 9.44687 0.438773 -0.204463 0.268013
4.78965 6.06616 9.40483 -0.263938 0.204866 0.121551
7.57460 4.88686 9.50229 -0.523974 -1.802888 -0.252787
4.71135 5.13439 9.13252 -0.458328 0.116249 -0.022996
8.76469 3.50473 10.91406 -2.518089 -0.290701 -0.397246
6.23239 4.78823 11.40111 0.411931 -1.777744 0.721155
7.69871 4.60525 11.35549 1.781325 1.073450 -0.861485
-----------------------------------------------------------------------------------
total drift: -0.000332 0.000003 0.005246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.8314542672 eV
energy without entropy= -451.8304720518 energy(sigma->0) = -451.83112686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
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 0.274 7.197 7.837
18 0.366 0.274 7.197 7.837
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.274 7.197 7.836
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.275 7.198 7.839
29 0.366 0.274 7.196 7.835
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.274 7.196 7.836
33 0.365 0.275 7.195 7.836
34 0.366 0.275 7.200 7.842
35 0.366 0.276 7.193 7.834
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.365 0.273 7.198 7.837
43 0.366 0.274 7.200 7.839
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.838
49 0.368 0.214 7.220 7.803
50 0.375 0.214 7.205 7.794
51 0.359 0.211 7.212 7.782
52 0.374 0.215 7.202 7.791
53 0.365 0.217 7.215 7.797
54 0.375 0.215 7.205 7.795
55 0.375 0.214 7.212 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 0.215 7.201 7.792
60 0.375 0.217 7.205 7.797
61 0.376 0.216 7.201 7.793
62 0.381 0.220 7.219 7.820
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.201 7.794
65 0.631 0.166 0.065 0.862
66 1.186 0.700 0.362 2.248
67 1.168 0.676 0.364 2.208
68 1.177 0.636 0.356 2.170
69 0.153 0.628 0.000 0.781
70 0.148 0.640 0.000 0.788
71 0.157 0.611 0.000 0.768
72 0.155 0.623 0.000 0.778
73 0.528 0.657 0.095 1.281
--------------------------------------------------
tot 28.99 20.97 462.11 512.07
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): 6278.456
User time (sec): 4926.773
System time (sec): 1351.683
Elapsed time (sec): 6282.333
Maximum memory used (kb): 212500.
Average memory used (kb): N/A
Minor page faults: 193937
Major page faults: 0
Voluntary context switches: 3435