iterations/neb1_max2_image03_iter14_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 2024.09.27 17:56:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 38 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 39 2.77 21 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 51 2.76 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 42 2.77 44 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.73 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.17 61 2.75 64 2.76 63 2.76 45 2.77 41 2.77 43 2.79 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.548 0.395 0.325- 69 1.24 71 1.50 66 1.76
66 0.453 0.562 0.301- 69 0.92 65 1.76 62 2.17 49 2.73
67 0.247 0.505 0.329- 70 0.97 68 1.55
68 0.104 0.642 0.328- 70 0.96 67 1.55
69 0.443 0.513 0.325- 66 0.92 65 1.24
70 0.152 0.546 0.318- 68 0.96 67 0.97
71 0.604 0.354 0.374- 65 1.50
72 0.330 0.485 0.394-
73 0.473 0.449 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660798680 0.663066270 0.000686300
0.411030190 0.913061290 0.000527440
0.410992950 0.663137980 0.000690620
0.160798390 0.913123240 0.000896370
0.910783960 0.412936750 0.000728810
0.911153160 0.162734730 0.001041720
0.661064550 0.412924300 0.000789430
0.161047070 0.163020360 0.000739150
0.910834250 0.913044760 0.001042690
0.910563150 0.663199160 0.000570700
0.660791640 0.912977910 0.000758460
0.160801280 0.663116300 0.000559240
0.661051530 0.162704010 0.000910820
0.411170820 0.412803000 0.000694490
0.411055830 0.162821160 0.000903660
0.160974240 0.412839000 0.000606400
0.744402300 0.745878630 0.079776510
0.744772220 0.495550490 0.079770510
0.494514670 0.746182350 0.079650620
0.994441430 0.495804700 0.079433440
0.494638090 0.995766450 0.079958700
0.244864130 0.246022740 0.079911800
0.244653110 0.996324430 0.079661940
0.995095350 0.245584920 0.079925690
0.494697160 0.495763660 0.079553420
0.244334250 0.745891720 0.079584530
0.244598880 0.495622910 0.079396820
0.994542160 0.745669970 0.079711500
0.744971620 0.245343480 0.079888200
0.744402750 0.995767780 0.080070810
0.494627520 0.245723690 0.079929950
0.994874640 0.995279620 0.080317740
0.328469790 0.328469140 0.157525070
0.077826620 0.578369160 0.156727220
0.077985820 0.328378990 0.157479740
0.827963740 0.578156230 0.157286020
0.578095530 0.078761090 0.157893900
0.577993400 0.828771560 0.157694780
0.327881460 0.079102370 0.157746500
0.827740050 0.829319480 0.157527010
0.578781990 0.578439770 0.157116230
0.579301850 0.328167630 0.157273970
0.328183530 0.578796230 0.156714680
0.829071830 0.327552350 0.157577920
0.327178590 0.830469930 0.156983900
0.078000770 0.078749910 0.157890170
0.078249180 0.828393580 0.157909160
0.828449290 0.078397100 0.158005240
0.412414650 0.410340870 0.235390150
0.411652830 0.160700370 0.237048660
0.159972720 0.410731170 0.235626770
0.661907260 0.161144290 0.237064130
0.161314700 0.661713730 0.235532360
0.910980890 0.911813950 0.237228910
0.909475610 0.662429150 0.235509540
0.661184530 0.911858110 0.237063260
0.161223270 0.161051040 0.237050590
0.910918690 0.411429590 0.236769120
0.911536370 0.161287320 0.237284080
0.662911250 0.411196770 0.236366740
0.411342630 0.912301690 0.236876850
0.411862340 0.664133700 0.234688320
0.161459980 0.912261760 0.237014860
0.661484710 0.661979260 0.236802780
0.548047090 0.395056330 0.325415770
0.452753020 0.562367970 0.301081800
0.247145570 0.505459180 0.328957220
0.104009530 0.641734150 0.328203140
0.443312410 0.513058290 0.324938040
0.151702560 0.545816210 0.318420980
0.603543650 0.354411720 0.373574220
0.330226490 0.484651550 0.394096750
0.473266010 0.449409010 0.399736380
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66079868 0.66306627 0.00068630
0.41103019 0.91306129 0.00052744
0.41099295 0.66313798 0.00069062
0.16079839 0.91312324 0.00089637
0.91078396 0.41293675 0.00072881
0.91115316 0.16273473 0.00104172
0.66106455 0.41292430 0.00078943
0.16104707 0.16302036 0.00073915
0.91083425 0.91304476 0.00104269
0.91056315 0.66319916 0.00057070
0.66079164 0.91297791 0.00075846
0.16080128 0.66311630 0.00055924
0.66105153 0.16270401 0.00091082
0.41117082 0.41280300 0.00069449
0.41105583 0.16282116 0.00090366
0.16097424 0.41283900 0.00060640
0.74440230 0.74587863 0.07977651
0.74477222 0.49555049 0.07977051
0.49451467 0.74618235 0.07965062
0.99444143 0.49580470 0.07943344
0.49463809 0.99576645 0.07995870
0.24486413 0.24602274 0.07991180
0.24465311 0.99632443 0.07966194
0.99509535 0.24558492 0.07992569
0.49469716 0.49576366 0.07955342
0.24433425 0.74589172 0.07958453
0.24459888 0.49562291 0.07939682
0.99454216 0.74566997 0.07971150
0.74497162 0.24534348 0.07988820
0.74440275 0.99576778 0.08007081
0.49462752 0.24572369 0.07992995
0.99487464 0.99527962 0.08031774
0.32846979 0.32846914 0.15752507
0.07782662 0.57836916 0.15672722
0.07798582 0.32837899 0.15747974
0.82796374 0.57815623 0.15728602
0.57809553 0.07876109 0.15789390
0.57799340 0.82877156 0.15769478
0.32788146 0.07910237 0.15774650
0.82774005 0.82931948 0.15752701
0.57878199 0.57843977 0.15711623
0.57930185 0.32816763 0.15727397
0.32818353 0.57879623 0.15671468
0.82907183 0.32755235 0.15757792
0.32717859 0.83046993 0.15698390
0.07800077 0.07874991 0.15789017
0.07824918 0.82839358 0.15790916
0.82844929 0.07839710 0.15800524
0.41241465 0.41034087 0.23539015
0.41165283 0.16070037 0.23704866
0.15997272 0.41073117 0.23562677
0.66190726 0.16114429 0.23706413
0.16131470 0.66171373 0.23553236
0.91098089 0.91181395 0.23722891
0.90947561 0.66242915 0.23550954
0.66118453 0.91185811 0.23706326
0.16122327 0.16105104 0.23705059
0.91091869 0.41142959 0.23676912
0.91153637 0.16128732 0.23728408
0.66291125 0.41119677 0.23636674
0.41134263 0.91230169 0.23687685
0.41186234 0.66413370 0.23468832
0.16145998 0.91226176 0.23701486
0.66148471 0.66197926 0.23680278
0.54804709 0.39505633 0.32541577
0.45275302 0.56236797 0.30108180
0.24714557 0.50545918 0.32895722
0.10400953 0.64173415 0.32820314
0.44331241 0.51305829 0.32493804
0.15170256 0.54581621 0.31842098
0.60354365 0.35441172 0.37357422
0.33022649 0.48465155 0.39409675
0.47326601 0.44940901 0.39973638
position of ions in cartesian coordinates (Angst):
11.00188238 6.36645491 0.01993867
9.61855904 8.76679119 0.01532340
8.23270900 6.36714344 0.02006418
6.84460777 8.76738601 0.02604171
12.38686366 3.96482723 0.02117369
11.00397476 1.56250343 0.03026448
9.61818076 3.96470769 0.02293485
2.68920768 1.56524592 0.02147409
15.15974454 8.76663248 0.03029266
13.77173250 6.36773086 0.01658021
12.38717680 8.76599062 0.02203509
5.45873905 6.36693528 0.01624727
8.23095295 1.56220847 0.02646152
6.84696180 3.96354302 0.02017661
5.45992529 1.56333329 0.02625350
4.07325715 3.96388868 0.01761738
12.38785338 7.16158080 2.31770004
11.00427333 4.75804606 2.31752572
9.61905812 7.16449698 2.31404263
13.77373984 4.76048686 2.30773303
11.00398324 9.56088780 2.32299310
4.07859843 2.36219629 2.32163054
8.23551815 9.56624526 2.31437150
12.39390916 2.35799254 2.32203408
8.23289809 4.76009282 2.31121873
6.84372198 7.16170649 2.31212255
5.45930348 4.75874140 2.30666913
15.15997205 7.15957734 2.31581134
9.61947422 2.35567435 2.32094490
13.77310617 9.56090057 2.32625016
6.84604214 2.35932495 2.32215784
16.54735662 9.55621348 2.33342407
5.46256336 3.15380840 4.57648323
4.06901591 5.55323253 4.55330377
2.68497315 3.15294282 4.57516629
12.38453003 5.55118808 4.56953825
6.84589485 0.75622747 4.58719864
11.00240746 7.95748028 4.58141372
4.07368860 0.75950428 4.58291631
13.77436071 7.96274116 4.57653960
9.62344892 5.55391050 4.56460545
8.24184167 3.15091344 4.56918817
6.84706513 5.55733306 4.55293945
11.00760544 3.14500580 4.57801865
8.23106382 7.97378725 4.56076094
1.30133278 0.75612013 4.58709027
5.45969845 7.95385110 4.58764197
9.61952394 0.75273261 4.59043333
6.84710332 3.93990279 6.83865162
5.45478768 1.54297045 6.88683533
4.05046875 3.94365027 6.84552600
8.23179412 1.54723276 6.88728478
5.45665621 6.35346845 6.84278316
15.15454739 8.75481481 6.89207203
13.75540655 6.36033758 6.84212019
12.38532518 8.75523882 6.88725950
2.68024436 1.54633742 6.88689141
12.38000253 3.95035618 6.87871402
11.00019973 1.54860607 6.89367485
9.62907846 3.94812075 6.86702391
9.61781223 8.75949787 6.88184384
8.24786757 6.37670388 6.81826176
6.84716718 8.75911448 6.88585336
11.00346254 6.35601795 6.87969193
8.26611741 3.79314772 9.45411302
8.13708526 5.39959652 8.74715250
5.54206524 4.85318471 9.55700069
4.71056379 6.16163379 9.53509284
7.75907246 4.92614784 9.44023381
4.70761537 5.24067420 9.25089750
8.65609084 3.40289702 10.85323215
6.34782897 4.65339949 11.44946115
7.73832845 4.31501696 11.61330600
--------------------------------------------------------------------------------------------------------
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 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225052E+04 (-0.2538601E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.408235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635557
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403833.79754418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68909647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00124688
eigenvalues EBANDS = 2471.35595284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.05150172 eV
energy without entropy = 4225.05025484 energy(sigma->0) = 4225.05108609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327915E+04 (-0.3926811E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.408235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635557
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403833.79754418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68909647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00058217
eigenvalues EBANDS = -1856.55758274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.86386291 eV
energy without entropy = -102.86328074 energy(sigma->0) = -102.86366886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3229900E+03 (-0.3016813E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.408235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635557
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403833.79754418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68909647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00919614
eigenvalues EBANDS = -2179.55739374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.85389559 eV
energy without entropy = -425.86309173 energy(sigma->0) = -425.85696097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8506108E+01 (-0.8402458E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.408235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635557
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403833.79754418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68909647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056638
eigenvalues EBANDS = -2188.06487232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.36000394 eV
energy without entropy = -434.37057032 energy(sigma->0) = -434.36352606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2926635E+00 (-0.2919523E+00)
number of electron 674.0000009 magnetization 69.8662664
augmentation part 188.2963718 magnetization 53.6674658
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.408235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99183E+01 rms(broyden)= 0.99179E+01
rms(prec ) = 0.99958E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635557
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403833.79754418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68909647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058026
eigenvalues EBANDS = -2188.35754974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65266748 eV
energy without entropy = -434.66324774 energy(sigma->0) = -434.65619423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4609834E+02 (-0.1116465E+02)
number of electron 674.0000009 magnetization 67.4188450
augmentation part 199.7029526 magnetization 50.3372744
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.888344 electrons x Angstroem
Tr[quadrupol] -14390.382391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023087 eV
added-field ion interaction 10.146783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74511E+01 rms(broyden)= 0.74503E+01
rms(prec ) = 0.80855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77599961
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -402993.70643633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26034193
PAW double counting = 52034.45292114 -50326.39972299
entropy T*S EENTRO = -0.00055830
eigenvalues EBANDS = -2907.23134583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.55433033 eV
energy without entropy = -388.55377203 energy(sigma->0) = -388.55414423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.4430062E+03 (-0.4570375E+02)
number of electron 674.0000008 magnetization 66.0186341
augmentation part 181.4882644 magnetization 46.2947118
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.864590 electrons x Angstroem
Tr[quadrupol] -14411.342727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.378582 eV
added-field ion interaction -78.408295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15249E+02 rms(broyden)= 0.15248E+02
rms(prec ) = 0.20634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
0.9858 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.86542662
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403804.60000608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51110337
PAW double counting = 55545.84546571 -53866.78918425
entropy T*S EENTRO = 0.00905700
eigenvalues EBANDS = -2411.69681410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.56048129 eV
energy without entropy = -831.56953829 energy(sigma->0) = -831.56350029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9897
total energy-change (2. order) : 0.3404140E+03 (-0.1020074E+02)
number of electron 674.0000009 magnetization 62.9166837
augmentation part 194.7225426 magnetization 51.9513405
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.075184 electrons x Angstroem
Tr[quadrupol] -14408.512201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033820 eV
added-field ion interaction 25.112691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89692E+01 rms(broyden)= 0.89689E+01
rms(prec ) = 0.10096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
1.3402 0.3171 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.73117522
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403656.80403672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.82894277
PAW double counting = 57369.54158649 -55713.57731617
entropy T*S EENTRO = 0.01132580
eigenvalues EBANDS = -2300.17259785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.14645002 eV
energy without entropy = -491.15777582 energy(sigma->0) = -491.15022529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.6248067E+02 (-0.7166051E+01)
number of electron 674.0000009 magnetization 59.8707073
augmentation part 199.6548798 magnetization 49.9762387
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.981402 electrons x Angstroem
Tr[quadrupol] -14386.216963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028177 eV
added-field ion interaction -28.778517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63307E+01 rms(broyden)= 0.63305E+01
rms(prec ) = 0.87736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
1.7429 0.6711 0.3379 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.84560979
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -402941.99567606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80461667
PAW double counting = 60345.47074906 -58722.31085049
entropy T*S EENTRO = -0.00631822
eigenvalues EBANDS = -2871.76837929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.66577810 eV
energy without entropy = -428.65945988 energy(sigma->0) = -428.66367203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.6260705E+02 (-0.3521533E+01)
number of electron 674.0000009 magnetization 57.5674049
augmentation part 200.0467245 magnetization 42.9087749
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.442210 electrons x Angstroem
Tr[quadrupol] -14412.737068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060850 eV
added-field ion interaction -50.897236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24105E+01 rms(broyden)= 0.24103E+01
rms(prec ) = 0.28999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
1.8992 0.6635 0.6635 0.3225 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.69421763
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403584.57756454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.27110926
PAW double counting = 61127.14268234 -59500.30341354
entropy T*S EENTRO = -0.02780514
eigenvalues EBANDS = -2153.55242767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.05873122 eV
energy without entropy = -366.03092608 energy(sigma->0) = -366.04946284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.4430186E+01 (-0.1378771E+01)
number of electron 674.0000009 magnetization 56.2016878
augmentation part 201.3857219 magnetization 40.3754010
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.030262 electrons x Angstroem
Tr[quadrupol] -14409.670123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.158281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28022E+01 rms(broyden)= 0.28016E+01
rms(prec ) = 0.33256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.1446 0.6312 0.5380 0.5380 0.2985 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49399569
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403454.78182522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03780144
PAW double counting = 61791.08605281 -60170.40347424
entropy T*S EENTRO = 0.01007838
eigenvalues EBANDS = -2329.22601696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.48891767 eV
energy without entropy = -370.49899606 energy(sigma->0) = -370.49227713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.7303331E+00 (-0.3783016E+00)
number of electron 674.0000010 magnetization 55.0850625
augmentation part 201.2792805 magnetization 37.7851923
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.431950 electrons x Angstroem
Tr[quadrupol] -14408.670045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005458 eV
added-field ion interaction 17.821551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20214E+01 rms(broyden)= 0.20213E+01
rms(prec ) = 0.25500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.1607 0.5626 0.5626 0.6156 0.1207 0.2933 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.46839576
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403432.59934510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69914713
PAW double counting = 62218.17220490 -60601.20813252
entropy T*S EENTRO = 0.00449983
eigenvalues EBANDS = -2365.58982501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.75858458 eV
energy without entropy = -369.76308441 energy(sigma->0) = -369.76008452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.1802163E+01 (-0.2151019E+00)
number of electron 674.0000009 magnetization 53.7980030
augmentation part 201.0713773 magnetization 38.2151794
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.376509 electrons x Angstroem
Tr[quadrupol] -14405.188752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004147 eV
added-field ion interaction 14.410771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14192E+01 rms(broyden)= 0.14191E+01
rms(prec ) = 0.15129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.0617 0.6994 0.6994 0.5817 0.5817 0.1207 0.2882 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05892783
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403384.43482237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76016617
PAW double counting = 62332.23260635 -60716.07042553
entropy T*S EENTRO = -0.00708261
eigenvalues EBANDS = -2408.39458806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.56074777 eV
energy without entropy = -371.55366516 energy(sigma->0) = -371.55838690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.4394801E+01 (-0.1666778E+00)
number of electron 674.0000009 magnetization 52.7611713
augmentation part 200.8722982 magnetization 36.4615716
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.250506 electrons x Angstroem
Tr[quadrupol] -14403.049159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001836 eV
added-field ion interaction 8.093211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12658E+01 rms(broyden)= 0.12657E+01
rms(prec ) = 0.13855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.9892 0.8495 0.8495 0.5547 0.5547 0.1207 0.3150 0.3150 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74367923
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403359.10171512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34941631
PAW double counting = 62149.80432744 -60530.77496218
entropy T*S EENTRO = -0.00014639
eigenvalues EBANDS = -2431.27061879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.95554906 eV
energy without entropy = -375.95540267 energy(sigma->0) = -375.95550026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.2852726E+01 (-0.1043813E+00)
number of electron 674.0000009 magnetization 49.7289585
augmentation part 200.6935286 magnetization 33.9141577
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.177267 electrons x Angstroem
Tr[quadrupol] -14403.764802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction 11.016040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10204E+01 rms(broyden)= 0.10204E+01
rms(prec ) = 0.11122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.9302 1.2589 1.2589 0.5497 0.5497 0.5767 0.1207 0.3144 0.3144 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.66742443
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403376.12034345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.24309078
PAW double counting = 62011.11928591 -60389.68597590
entropy T*S EENTRO = -0.00001508
eigenvalues EBANDS = -2420.32621268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.80827555 eV
energy without entropy = -378.80826048 energy(sigma->0) = -378.80827053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11609
total energy-change (2. order) :-0.8109810E+01 (-0.2528709E+00)
number of electron 674.0000009 magnetization 47.3818562
augmentation part 200.4177519 magnetization 32.2857935
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.240583 electrons x Angstroem
Tr[quadrupol] -14403.907540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 17.104177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11125E+01 rms(broyden)= 0.11125E+01
rms(prec ) = 0.12177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.9535 1.3709 1.3709 0.6967 0.5703 0.5703 0.1207 0.3571 0.2966 0.2966
0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75478715
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403390.60624378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.69625290
PAW double counting = 62049.22972985 -60427.15784423
entropy T*S EENTRO = -0.00114539
eigenvalues EBANDS = -2415.12809231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.91808536 eV
energy without entropy = -386.91693997 energy(sigma->0) = -386.91770356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.2581103E+01 (-0.1131876E+00)
number of electron 674.0000009 magnetization 45.7336320
augmentation part 200.3253100 magnetization 30.9719691
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.269882 electrons x Angstroem
Tr[quadrupol] -14403.523922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002131 eV
added-field ion interaction 18.381956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83157E+00 rms(broyden)= 0.83154E+00
rms(prec ) = 0.94220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.8760 1.8760 0.9551 0.9551 0.5977 0.5977 0.5320 0.1207 0.2981 0.2981
0.2859 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.03212903
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403392.97129129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.92258152
PAW double counting = 62107.70941744 -60486.04344528
entropy T*S EENTRO = -0.00077322
eigenvalues EBANDS = -2414.44227664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49918799 eV
energy without entropy = -389.49841477 energy(sigma->0) = -389.49893025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.2512599E+01 (-0.4574866E-01)
number of electron 674.0000009 magnetization 43.9831468
augmentation part 200.2971654 magnetization 29.7068044
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.233028 electrons x Angstroem
Tr[quadrupol] -14403.497592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001589 eV
added-field ion interaction 15.871749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80913E+00 rms(broyden)= 0.80913E+00
rms(prec ) = 0.93912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.0316 2.0316 0.9564 0.9564 0.6022 0.6022 0.5850 0.1207 0.4250 0.3747
0.3114 0.2422 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.52246377
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403397.16305942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.20140112
PAW double counting = 62068.37982060 -60446.51806078
entropy T*S EENTRO = -0.00779015
eigenvalues EBANDS = -2408.72103254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.01178697 eV
energy without entropy = -392.00399682 energy(sigma->0) = -392.00919026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.2220888E+01 (-0.4923821E-01)
number of electron 674.0000009 magnetization 40.4159676
augmentation part 200.2726642 magnetization 26.8525778
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.206856 electrons x Angstroem
Tr[quadrupol] -14403.684309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction 12.854834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74819E+00 rms(broyden)= 0.74818E+00
rms(prec ) = 0.86121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
2.3471 2.3471 1.2210 1.2210 0.5750 0.5750 0.7146 0.6105 0.1207 0.3196
0.3196 0.2830 0.2452 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.50588541
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403406.63264385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.72257126
PAW double counting = 62007.94651002 -60385.69946228
entropy T*S EENTRO = -0.01255834
eigenvalues EBANDS = -2397.35744784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23267518 eV
energy without entropy = -394.22011684 energy(sigma->0) = -394.22848907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.3682237E+01 (-0.1231271E+00)
number of electron 674.0000009 magnetization 37.8565528
augmentation part 200.2571463 magnetization 25.6805861
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.170454 electrons x Angstroem
Tr[quadrupol] -14404.640017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction 10.084074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65501E+00 rms(broyden)= 0.65500E+00
rms(prec ) = 0.71551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8034
2.8875 2.2772 1.3119 1.3119 0.5753 0.5753 0.6960 0.6411 0.1207 0.3538
0.3065 0.2845 0.2845 0.2048 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73552750
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403429.28006748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.19159071
PAW double counting = 61913.51373727 -60290.75677969
entropy T*S EENTRO = -0.01662960
eigenvalues EBANDS = -2373.59676168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.91491254 eV
energy without entropy = -397.89828294 energy(sigma->0) = -397.90936934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.2580634E+01 (-0.5539472E-01)
number of electron 674.0000009 magnetization 34.0359892
augmentation part 200.2275693 magnetization 22.7988873
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.142089 electrons x Angstroem
Tr[quadrupol] -14405.270510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction 7.134201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52637E+00 rms(broyden)= 0.52636E+00
rms(prec ) = 0.55174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
3.4653 2.3293 1.4541 1.4541 0.5799 0.5799 0.7047 0.7047 0.5339 0.1207
0.3227 0.3227 0.3131 0.2432 0.2063 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78591391
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403444.29069339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.23128912
PAW double counting = 61851.19885605 -60228.05786796
entropy T*S EENTRO = -0.01721660
eigenvalues EBANDS = -2356.64029853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.49554697 eV
energy without entropy = -400.47833037 energy(sigma->0) = -400.48980810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.3693630E+01 (-0.8639165E-01)
number of electron 674.0000009 magnetization 28.7803832
augmentation part 200.1513444 magnetization 18.8755033
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.054094 electrons x Angstroem
Tr[quadrupol] -14406.318579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 2.554600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47904E+00
rms(prec ) = 0.50291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
4.4260 2.3205 1.5870 1.5870 0.7819 0.7819 0.5815 0.5815 0.5443 0.5443
0.1207 0.3137 0.3137 0.3115 0.2486 0.2035 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20681779
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403464.51911057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31531903
PAW double counting = 61777.48359166 -60153.86311801
entropy T*S EENTRO = -0.01379259
eigenvalues EBANDS = -2333.09335457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18917682 eV
energy without entropy = -404.17538423 energy(sigma->0) = -404.18457929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12914
total energy-change (2. order) :-0.3774384E+01 (-0.1291540E+00)
number of electron 674.0000009 magnetization 23.2785918
augmentation part 200.0318110 magnetization 15.3417231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115849 electrons x Angstroem
Tr[quadrupol] -14407.939697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -5.471045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50007E+00 rms(broyden)= 0.50006E+00
rms(prec ) = 0.54146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
5.2376 2.3132 1.6445 1.6445 0.8553 0.8553 0.5796 0.5796 0.5961 0.5961
0.1207 0.3267 0.3061 0.3061 0.2847 0.2431 0.2050 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18086597
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403490.85721318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33331354
PAW double counting = 61699.64835608 -60075.64346163
entropy T*S EENTRO = -0.02205269
eigenvalues EBANDS = -2299.89783931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.96356078 eV
energy without entropy = -407.94150808 energy(sigma->0) = -407.95620988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12829
total energy-change (2. order) :-0.2358926E+01 (-0.1106222E+00)
number of electron 674.0000009 magnetization 21.7480927
augmentation part 199.9765174 magnetization 16.2788649
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.316912 electrons x Angstroem
Tr[quadrupol] -14410.056407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002938 eV
added-field ion interaction -12.129724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53512E+00 rms(broyden)= 0.53510E+00
rms(prec ) = 0.57050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
5.3058 2.3208 1.6496 1.6496 0.8563 0.8563 0.5793 0.5793 0.5980 0.5980
0.1207 0.3298 0.3031 0.3031 0.2902 0.2422 0.2053 0.1960 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51964148
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403519.64584129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50102444
PAW double counting = 61626.75933419 -60002.56244741
entropy T*S EENTRO = -0.02969991
eigenvalues EBANDS = -2265.15896909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32248714 eV
energy without entropy = -410.29278723 energy(sigma->0) = -410.31258717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.5087749E+00 (-0.9206711E-02)
number of electron 674.0000009 magnetization 22.6298717
augmentation part 199.9502672 magnetization 17.9108711
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.374092 electrons x Angstroem
Tr[quadrupol] -14410.800497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004094 eV
added-field ion interaction -13.202123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50086E+00 rms(broyden)= 0.50086E+00
rms(prec ) = 0.52228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
5.1925 2.2917 1.6344 1.6344 0.8738 0.8738 0.4515 0.5795 0.5795 0.6028
0.6028 0.1207 0.3330 0.3112 0.3112 0.2982 0.2448 0.2054 0.1972 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44608689
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403529.04768497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07099106
PAW double counting = 61602.04073186 -59977.76812261
entropy T*S EENTRO = -0.02827290
eigenvalues EBANDS = -2254.83946177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83126201 eV
energy without entropy = -410.80298911 energy(sigma->0) = -410.82183771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.4310917E-01 (-0.2310178E-02)
number of electron 674.0000009 magnetization 24.5047755
augmentation part 199.9672947 magnetization 19.2794815
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.343966 electrons x Angstroem
Tr[quadrupol] -14410.475020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003461 eV
added-field ion interaction -11.112699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49785E+00 rms(broyden)= 0.49785E+00
rms(prec ) = 0.52432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
5.1750 2.2653 1.3610 1.6212 1.6212 0.9071 0.9071 0.5788 0.5788 0.6157
0.6157 0.1207 0.4073 0.3211 0.3211 0.3088 0.2684 0.2488 0.2043 0.1962
0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53614328
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403523.81196788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08030919
PAW double counting = 61617.62688331 -59993.41339244
entropy T*S EENTRO = -0.03010886
eigenvalues EBANDS = -2262.07048988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78815284 eV
energy without entropy = -410.75804398 energy(sigma->0) = -410.77811655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) : 0.3312737E+00 (-0.6765503E-02)
number of electron 674.0000009 magnetization 29.1000485
augmentation part 199.9959970 magnetization 22.6701431
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.285838 electrons x Angstroem
Tr[quadrupol] -14409.920485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002390 eV
added-field ion interaction -8.381874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44303E+00 rms(broyden)= 0.44302E+00
rms(prec ) = 0.45746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
5.6830 3.7863 2.2455 1.6516 1.6516 1.0660 1.0660 0.5791 0.5791 0.7045
0.7045 0.5493 0.1207 0.3648 0.3214 0.3214 0.3052 0.2595 0.2449 0.2045
0.1960 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26803957
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403516.75610148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41859259
PAW double counting = 61641.84930928 -60017.65930423
entropy T*S EENTRO = -0.02931680
eigenvalues EBANDS = -2271.84256851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45687916 eV
energy without entropy = -410.42756235 energy(sigma->0) = -410.44710689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13576
total energy-change (2. order) :-0.6918921E-01 (-0.2538050E-01)
number of electron 674.0000009 magnetization 32.9123619
augmentation part 199.9940753 magnetization 24.0230589
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.186113 electrons x Angstroem
Tr[quadrupol] -14409.235645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction -3.791685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50754E+00 rms(broyden)= 0.50753E+00
rms(prec ) = 0.52566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
5.8272 5.7359 2.2910 1.6318 1.6318 1.1379 1.1379 0.5793 0.5793 0.6902
0.6902 0.5082 0.5082 0.1207 0.3236 0.3236 0.3047 0.3047 0.2468 0.2468
0.2045 0.1960 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85960485
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403509.96894049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84278617
PAW double counting = 61665.10216710 -60040.76240403
entropy T*S EENTRO = -0.01106146
eigenvalues EBANDS = -2283.88269095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52606836 eV
energy without entropy = -410.51500691 energy(sigma->0) = -410.52238121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) : 0.3916797E+00 (-0.1016121E-01)
number of electron 674.0000009 magnetization 22.5374820
augmentation part 199.9968803 magnetization 12.5829629
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.126944 electrons x Angstroem
Tr[quadrupol] -14408.237772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -3.722504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64066E+00 rms(broyden)= 0.64066E+00
rms(prec ) = 0.65960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
7.1797 2.2248 1.6888 1.6888 1.7313 1.7313 1.0903 1.0903 0.5792 0.5792
0.7188 0.7188 0.5708 0.4498 0.1207 0.3235 0.3235 0.3096 0.3096 0.2504
0.2458 0.2045 0.1960 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92932801
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403498.36070504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59110311
PAW double counting = 61684.89377978 -60060.56381036
entropy T*S EENTRO = -0.00701116
eigenvalues EBANDS = -2295.91154343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13438866 eV
energy without entropy = -410.12737749 energy(sigma->0) = -410.13205160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14266
total energy-change (2. order) :-0.1185167E+01 (-0.5080078E-01)
number of electron 674.0000009 magnetization 14.0897000
augmentation part 199.9529665 magnetization 8.0024328
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.358098 electrons x Angstroem
Tr[quadrupol] -14411.380672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003752 eV
added-field ion interaction -11.569249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57394E+00 rms(broyden)= 0.57392E+00
rms(prec ) = 0.59697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
10.8916 2.3464 2.3464 2.2252 1.8306 1.8306 1.0862 1.0862 0.5792 0.5792
0.7197 0.7197 0.5706 0.5706 0.1207 0.3358 0.3358 0.3114 0.3114 0.2970
0.2511 0.2445 0.2045 0.1960 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.07930300
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403537.48678321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91612314
PAW double counting = 61606.89209533 -59982.45223372
entropy T*S EENTRO = -0.03050192
eigenvalues EBANDS = -2248.53202862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31955558 eV
energy without entropy = -411.28905365 energy(sigma->0) = -411.30938827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14209
total energy-change (2. order) :-0.6270643E+00 (-0.3467737E-01)
number of electron 674.0000009 magnetization 8.2494669
augmentation part 199.8911416 magnetization 5.9986197
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.534518 electrons x Angstroem
Tr[quadrupol] -14412.810453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008359 eV
added-field ion interaction -34.811777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64934E+00 rms(broyden)= 0.64931E+00
rms(prec ) = 0.66926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
13.4236 2.4955 2.4955 2.2059 1.8494 1.8494 1.0755 1.0755 0.5792 0.5792
0.7179 0.7179 0.5859 0.5859 0.1207 0.3423 0.3423 0.3095 0.3095 0.3088
0.2520 0.2447 0.1724 0.2045 0.1959 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.83216848
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403562.23199851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18628633
PAW double counting = 61538.66976562 -59914.24705354
entropy T*S EENTRO = -0.00163760
eigenvalues EBANDS = -2200.44862112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94661989 eV
energy without entropy = -411.94498230 energy(sigma->0) = -411.94607403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) :-0.1077020E+01 (-0.1673969E-01)
number of electron 674.0000009 magnetization 5.1497056
augmentation part 199.8946407 magnetization 4.0152348
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.645791 electrons x Angstroem
Tr[quadrupol] -14414.562419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012201 eV
added-field ion interaction -28.571084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43123E+00 rms(broyden)= 0.43122E+00
rms(prec ) = 0.44035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
14.5336 2.5091 2.5091 2.1964 1.8553 1.8553 1.0619 1.0619 0.5792 0.5792
0.7067 0.7067 0.5928 0.5928 0.1207 0.3438 0.3438 0.3139 0.3082 0.3082
0.2530 0.2444 0.2045 0.1961 0.1722 0.2059 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.06901906
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403571.90727499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06442635
PAW double counting = 61504.20058186 -59879.91113198
entropy T*S EENTRO = 0.01817808
eigenvalues EBANDS = -2196.85190920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02364038 eV
energy without entropy = -413.04181846 energy(sigma->0) = -413.02969974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.2709401E+00 (-0.4697207E-02)
number of electron 674.0000009 magnetization 6.1073101
augmentation part 199.9212354 magnetization 5.2963886
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.671028 electrons x Angstroem
Tr[quadrupol] -14414.355589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013173 eV
added-field ion interaction -43.702262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31957E+00 rms(broyden)= 0.31957E+00
rms(prec ) = 0.32865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
14.0614 2.5013 2.5013 2.1613 1.8821 1.8821 1.0600 1.0600 0.5794 0.5794
0.6999 0.6999 0.6057 0.6057 0.5024 0.5024 0.1207 0.3419 0.3284 0.3168
0.3168 0.2993 0.2509 0.2448 0.2045 0.1960 0.1725 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.93686815
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403572.35509711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75697373
PAW double counting = 61494.53099786 -59870.41987671
entropy T*S EENTRO = 0.00697833
eigenvalues EBANDS = -2181.04589519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29458050 eV
energy without entropy = -413.30155883 energy(sigma->0) = -413.29690661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.6541113E-01 (-0.1128934E-02)
number of electron 674.0000009 magnetization 6.0235575
augmentation part 199.9417676 magnetization 5.1044696
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.647843 electrons x Angstroem
Tr[quadrupol] -14413.657355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012278 eV
added-field ion interaction -49.924015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30374E+00 rms(broyden)= 0.30374E+00
rms(prec ) = 0.31298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
17.1478 2.6676 2.6676 2.0874 2.0874 1.8088 1.2075 1.2075 0.8328 0.8328
0.5792 0.5792 0.7122 0.7122 0.6015 0.6015 0.1207 0.3766 0.3404 0.3172
0.3172 0.3040 0.2791 0.2500 0.2446 0.2045 0.1960 0.1723 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.71601010
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403563.81273397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67138931
PAW double counting = 61517.75413669 -59893.89325522
entropy T*S EENTRO = 0.01028529
eigenvalues EBANDS = -2183.10029427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35999163 eV
energy without entropy = -413.37027692 energy(sigma->0) = -413.36342006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.4911287E+00 (-0.4868574E-02)
number of electron 674.0000009 magnetization 3.0005632
augmentation part 200.0205547 magnetization 2.1337535
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.623304 electrons x Angstroem
Tr[quadrupol] -14412.937201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011366 eV
added-field ion interaction -51.752399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26874E+00 rms(broyden)= 0.26874E+00
rms(prec ) = 0.27992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
20.3217 2.5352 2.5352 2.2441 2.2441 1.5656 1.3483 1.3483 0.9055 0.9055
0.5792 0.5792 0.6619 0.6619 0.5889 0.5889 0.4943 0.1207 0.3546 0.3214
0.3214 0.3010 0.3010 0.2606 0.2496 0.2440 0.2045 0.1960 0.1723 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.88853895
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403536.32493474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97011370
PAW double counting = 61578.87307284 -59956.07055302
entropy T*S EENTRO = 0.01097714
eigenvalues EBANDS = -2207.49280562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85112031 eV
energy without entropy = -413.86209745 energy(sigma->0) = -413.85477936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.2161549E+00 (-0.3751764E-02)
number of electron 674.0000009 magnetization 1.7099958
augmentation part 200.0737442 magnetization 1.3364817
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.638907 electrons x Angstroem
Tr[quadrupol] -14413.237588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011942 eV
added-field ion interaction -51.141650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18104E+00 rms(broyden)= 0.18104E+00
rms(prec ) = 0.19344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
21.9845 2.4775 2.4775 2.3401 2.3401 1.4394 1.4394 1.4318 1.0155 1.0155
0.5792 0.5792 0.6541 0.6541 0.6282 0.6282 0.5556 0.1207 0.3662 0.3301
0.3301 0.3116 0.3116 0.2882 0.2502 0.2447 0.2045 0.1960 0.2125 0.1723
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.49871128
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403524.63505151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56972466
PAW double counting = 61581.89479520 -59959.58841975
entropy T*S EENTRO = 0.00069448
eigenvalues EBANDS = -2219.10220000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06727521 eV
energy without entropy = -414.06796968 energy(sigma->0) = -414.06750670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.1378666E+00 (-0.1412809E-02)
number of electron 674.0000009 magnetization 1.7309860
augmentation part 200.1045403 magnetization 1.6370326
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.629019 electrons x Angstroem
Tr[quadrupol] -14413.221546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011575 eV
added-field ion interaction -48.473394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16544E+00 rms(broyden)= 0.16544E+00
rms(prec ) = 0.18263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
22.2812 2.4959 2.4959 2.4035 2.4035 1.5054 1.5054 1.3586 1.0974 1.0974
0.5791 0.5791 0.6739 0.6739 0.6020 0.6020 0.5944 0.1207 0.4105 0.3631
0.3161 0.3161 0.3214 0.2938 0.2558 0.2475 0.2448 0.2045 0.1960 0.1723
0.1668 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.16733451
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403512.65879869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31456750
PAW double counting = 61583.49436513 -59961.43634605
entropy T*S EENTRO = -0.00049152
eigenvalues EBANDS = -2233.38024315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20514184 eV
energy without entropy = -414.20465032 energy(sigma->0) = -414.20497800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.1891917E+00 (-0.9273388E-03)
number of electron 674.0000009 magnetization 2.3468817
augmentation part 200.1271565 magnetization 2.2524136
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.590990 electrons x Angstroem
Tr[quadrupol] -14412.757990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010218 eV
added-field ion interaction -43.779474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12695E+00 rms(broyden)= 0.12695E+00
rms(prec ) = 0.14666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
22.3250 2.4562 2.4562 2.5397 2.5397 1.5641 1.5641 1.3737 1.1275 1.1275
0.5791 0.5791 0.7082 0.7082 0.6173 0.6173 0.5926 0.5926 0.1207 0.4117
0.3436 0.3208 0.3208 0.3093 0.2941 0.2536 0.2449 0.2474 0.2045 0.1960
0.1723 0.1668 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.86261209
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403493.34442289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00178786
PAW double counting = 61596.00806925 -59974.19278851
entropy T*S EENTRO = -0.00136934
eigenvalues EBANDS = -2257.02269239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39433350 eV
energy without entropy = -414.39296415 energy(sigma->0) = -414.39387705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.1726568E+00 (-0.1272278E-02)
number of electron 674.0000009 magnetization 2.1493747
augmentation part 200.1407744 magnetization 1.9206958
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.529708 electrons x Angstroem
Tr[quadrupol] -14411.891292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008209 eV
added-field ion interaction -37.659372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91680E-01 rms(broyden)= 0.91678E-01
rms(prec ) = 0.97978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
22.8424 2.6843 2.6843 2.4028 2.4028 1.7737 1.4829 1.4829 1.1206 1.1206
0.5791 0.5791 0.7504 0.7504 0.6754 0.6754 0.5780 0.5780 0.4709 0.1207
0.3613 0.3225 0.3225 0.3241 0.3100 0.2953 0.2523 0.2452 0.2452 0.2045
0.1960 0.1723 0.1671 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.98472239
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403466.21473788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68815542
PAW double counting = 61610.92025127 -59989.30057465
entropy T*S EENTRO = -0.00147107
eigenvalues EBANDS = -2289.93780626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56699035 eV
energy without entropy = -414.56551927 energy(sigma->0) = -414.56649999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.1491908E+00 (-0.8919251E-03)
number of electron 674.0000009 magnetization 1.8384272
augmentation part 200.1519473 magnetization 1.6260063
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.476669 electrons x Angstroem
Tr[quadrupol] -14411.067714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006647 eV
added-field ion interaction -32.466367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74823E-01 rms(broyden)= 0.74822E-01
rms(prec ) = 0.79160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
23.0136 2.7239 2.7239 2.3942 2.3942 2.0633 1.4517 1.4517 1.1384 1.1384
0.7729 0.7729 0.7240 0.7240 0.5791 0.5791 0.5340 0.5340 0.5409 0.4376
0.1207 0.3635 0.3212 0.3212 0.3228 0.3030 0.2916 0.2517 0.2448 0.2448
0.2045 0.1960 0.1723 0.1670 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.17928915
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403438.15437796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41199508
PAW double counting = 61604.97505500 -59983.36501783
entropy T*S EENTRO = -0.00182022
eigenvalues EBANDS = -2323.05577476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71618110 eV
energy without entropy = -414.71436088 energy(sigma->0) = -414.71557436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.5868385E-01 (-0.4221601E-03)
number of electron 674.0000009 magnetization 1.6586148
augmentation part 200.1636777 magnetization 1.4891895
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.447637 electrons x Angstroem
Tr[quadrupol] -14410.559516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005862 eV
added-field ion interaction -29.153390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69417E-01 rms(broyden)= 0.69416E-01
rms(prec ) = 0.75722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
22.9843 2.8669 2.8669 2.3875 2.3875 2.3540 1.4840 1.4840 1.0859 1.0859
0.8433 0.8433 0.7805 0.7805 0.5791 0.5791 0.6072 0.5681 0.5681 0.4976
0.1207 0.3706 0.3335 0.3220 0.3220 0.3078 0.2935 0.2521 0.2452 0.2452
0.2045 0.1960 0.2066 0.1723 0.1671 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.49305121
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403420.66264694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28611254
PAW double counting = 61598.25568985 -59976.61061906
entropy T*S EENTRO = -0.00168161
eigenvalues EBANDS = -2343.82924137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77486495 eV
energy without entropy = -414.77318334 energy(sigma->0) = -414.77430441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.8453786E-01 (-0.9453262E-03)
number of electron 674.0000009 magnetization 1.7175636
augmentation part 200.1840457 magnetization 1.5516293
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.390288 electrons x Angstroem
Tr[quadrupol] -14409.518576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004456 eV
added-field ion interaction -24.253971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62186E-01 rms(broyden)= 0.62185E-01
rms(prec ) = 0.66961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
22.7538 3.2108 3.2108 2.6678 2.3825 2.3825 1.5172 1.5172 1.3287 1.0733
1.0733 0.5791 0.5791 0.7170 0.7170 0.7145 0.7145 0.6120 0.6120 0.5377
0.1207 0.3935 0.3567 0.3208 0.3208 0.3140 0.2965 0.2965 0.2519 0.2450
0.2450 0.2045 0.1960 0.1723 0.1671 0.1693 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.39387586
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403390.26285523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09774693
PAW double counting = 61597.77056981 -59976.13323647
entropy T*S EENTRO = -0.00174133
eigenvalues EBANDS = -2379.01823281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85940281 eV
energy without entropy = -414.85766148 energy(sigma->0) = -414.85882236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13140
total energy-change (2. order) :-0.1061195E+00 (-0.2368017E-02)
number of electron 674.0000009 magnetization 1.2507886
augmentation part 200.2138864 magnetization 1.0229023
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.284006 electrons x Angstroem
Tr[quadrupol] -14407.555177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002360 eV
added-field ion interaction -15.954471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69802E-01 rms(broyden)= 0.69800E-01
rms(prec ) = 0.72912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
22.8132 5.3425 2.4003 2.4003 2.5278 2.5278 1.9085 1.4851 1.4851 1.1156
1.1156 0.8015 0.8015 0.5791 0.5791 0.6984 0.6984 0.5952 0.5952 0.5894
0.4882 0.1207 0.3745 0.3355 0.3225 0.3225 0.3093 0.2928 0.2871 0.2518
0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.69547298
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403337.42314110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82863351
PAW double counting = 61612.28193945 -59990.73908033
entropy T*S EENTRO = -0.00125216
eigenvalues EBANDS = -2439.90256508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96552228 eV
energy without entropy = -414.96427013 energy(sigma->0) = -414.96510490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11896
total energy-change (2. order) :-0.1018420E+00 (-0.9334926E-03)
number of electron 674.0000009 magnetization 0.4881057
augmentation part 200.2238695 magnetization 0.3137119
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.225978 electrons x Angstroem
Tr[quadrupol] -14406.360306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction -12.020435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67581E-01 rms(broyden)= 0.67580E-01
rms(prec ) = 0.73510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
23.1764 6.7443 2.4121 2.4121 2.4754 2.4754 2.2164 1.4712 1.4712 1.0768
1.0768 0.8821 0.8821 0.5791 0.5791 0.7256 0.7256 0.6092 0.5806 0.5806
0.5305 0.1207 0.4078 0.3638 0.3227 0.3227 0.3257 0.3080 0.2949 0.2769
0.2519 0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63037512
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403307.20161484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66314964
PAW double counting = 61624.71921816 -60003.21095218
entropy T*S EENTRO = -0.00171287
eigenvalues EBANDS = -2473.96029778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06736432 eV
energy without entropy = -415.06565145 energy(sigma->0) = -415.06679336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.8354298E-01 (-0.5320207E-03)
number of electron 674.0000009 magnetization 0.0272129
augmentation part 200.2242952 magnetization -0.0184701
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.214086 electrons x Angstroem
Tr[quadrupol] -14405.936495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction -10.749108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41462E-01 rms(broyden)= 0.41461E-01
rms(prec ) = 0.44393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
23.5282 7.6317 2.4113 2.4113 2.6186 2.6186 2.2486 1.4746 1.4746 1.0495
1.0495 1.0084 1.0084 0.5791 0.5791 0.7127 0.7127 0.6333 0.6333 0.5963
0.5963 0.5031 0.1207 0.3797 0.3495 0.3222 0.3222 0.3081 0.3081 0.2924
0.2642 0.2518 0.2447 0.2447 0.2045 0.1960 0.1723 0.1699 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.90185483
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403296.89918319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58396421
PAW double counting = 61626.72398707 -60005.16577095
entropy T*S EENTRO = -0.00190935
eigenvalues EBANDS = -2485.58832037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15090730 eV
energy without entropy = -415.14899796 energy(sigma->0) = -415.15027086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.5521299E-01 (-0.3714932E-03)
number of electron 674.0000009 magnetization -0.0748164
augmentation part 200.2193969 magnetization -0.0348446
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.226394 electrons x Angstroem
Tr[quadrupol] -14405.921298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001499 eV
added-field ion interaction -10.691619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30756E-01 rms(broyden)= 0.30756E-01
rms(prec ) = 0.32759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
23.5841 8.1000 2.7154 2.7154 2.4068 2.4068 2.2615 1.4856 1.4856 1.1512
1.1512 1.0470 1.0470 0.5791 0.5791 0.6864 0.6864 0.6722 0.6722 0.5702
0.5702 0.5428 0.4417 0.1207 0.3753 0.3262 0.3262 0.3188 0.3188 0.2941
0.2941 0.2556 0.2512 0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1671
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95918485
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403297.78050594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55630562
PAW double counting = 61625.88888349 -60004.28942816
entropy T*S EENTRO = -0.00185673
eigenvalues EBANDS = -2484.83317387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20612029 eV
energy without entropy = -415.20426356 energy(sigma->0) = -415.20550138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.3333847E-01 (-0.1840553E-03)
number of electron 674.0000009 magnetization -0.0686516
augmentation part 200.2132928 magnetization -0.0104688
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.239459 electrons x Angstroem
Tr[quadrupol] -14405.975934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction -10.594167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22819E-01 rms(broyden)= 0.22818E-01
rms(prec ) = 0.24649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
23.5809 8.7370 2.7812 2.7812 2.4040 2.4040 2.2502 1.5867 1.4810 1.4810
1.3348 1.0472 1.0472 0.5791 0.5791 0.7448 0.7448 0.6979 0.6979 0.6077
0.5726 0.5726 0.5125 0.1207 0.3929 0.3505 0.3213 0.3213 0.3245 0.3088
0.2953 0.2826 0.2521 0.2450 0.2450 0.2467 0.2045 0.1960 0.1723 0.1699
0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05645908
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403300.57473079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54584668
PAW double counting = 61625.86148802 -60004.24056436
entropy T*S EENTRO = -0.00181468
eigenvalues EBANDS = -2482.18061315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23945877 eV
energy without entropy = -415.23764409 energy(sigma->0) = -415.23885387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.4069133E-01 (-0.2088001E-03)
number of electron 674.0000009 magnetization -0.0783209
augmentation part 200.2026775 magnetization -0.0281692
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.257570 electrons x Angstroem
Tr[quadrupol] -14406.041431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001941 eV
added-field ion interaction -10.626932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15458E-01 rms(broyden)= 0.15457E-01
rms(prec ) = 0.16725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
23.6601 9.3149 2.9257 2.9257 2.4038 2.4038 2.1803 2.1803 1.4630 1.4630
1.2655 1.0581 1.0581 0.7990 0.7990 0.5791 0.5791 0.6973 0.6973 0.5937
0.5937 0.5666 0.5666 0.5103 0.1207 0.3786 0.3528 0.3222 0.3222 0.3126
0.3126 0.2943 0.2799 0.2045 0.1960 0.2520 0.2455 0.2455 0.2445 0.1723
0.1699 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.02343085
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403304.52239946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53225222
PAW double counting = 61625.49090452 -60003.83849864
entropy T*S EENTRO = -0.00192131
eigenvalues EBANDS = -2478.25838871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28015010 eV
energy without entropy = -415.27822879 energy(sigma->0) = -415.27950966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.2908405E-01 (-0.1104378E-03)
number of electron 674.0000009 magnetization -0.0675146
augmentation part 200.1956143 magnetization -0.0215581
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.272899 electrons x Angstroem
Tr[quadrupol] -14406.105572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002179 eV
added-field ion interaction -11.259388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11627E-01 rms(broyden)= 0.11626E-01
rms(prec ) = 0.12608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
23.6608 9.9504 3.1262 3.1262 2.4042 2.4042 2.2427 2.2427 1.4561 1.4561
1.2829 1.0592 1.0592 0.8389 0.8389 0.5791 0.5791 0.6922 0.6922 0.6795
0.6795 0.5864 0.5864 0.5096 0.1207 0.3867 0.3733 0.3300 0.3300 0.3187
0.3187 0.3028 0.2956 0.2780 0.2045 0.1960 0.2519 0.2452 0.2452 0.2447
0.1723 0.1699 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39073685
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403308.10184444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52318808
PAW double counting = 61622.78874689 -60001.10493310
entropy T*S EENTRO = -0.00188403
eigenvalues EBANDS = -2474.09771484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30923415 eV
energy without entropy = -415.30735011 energy(sigma->0) = -415.30860614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.3819581E-01 (-0.7077075E-04)
number of electron 674.0000009 magnetization -0.0614938
augmentation part 200.1921693 magnetization -0.0250652
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.285903 electrons x Angstroem
Tr[quadrupol] -14406.183265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002391 eV
added-field ion interaction -10.942878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85061E-02 rms(broyden)= 0.85053E-02
rms(prec ) = 0.92959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
23.6206 10.6409 2.2367 2.2367 2.6901 2.2079 2.2079 1.9069 1.3266 1.3266
1.1790 1.0083 0.7596 0.7596 0.6270 0.6270 0.6279 0.6279 0.6471 0.5449
0.4085 0.4045 0.1535 0.1748 0.1718 0.1695 0.1671 0.1948 0.2055 0.3443
0.3318 0.3197 0.3197 0.2928 0.2928 0.2754 0.2519 0.2451 0.2451 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70703466
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403310.41053000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49582727
PAW double counting = 61619.81553784 -59998.11747405
entropy T*S EENTRO = -0.00192986
eigenvalues EBANDS = -2472.13036626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34742996 eV
energy without entropy = -415.34550010 energy(sigma->0) = -415.34678667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.3127014E-01 (-0.4003668E-04)
number of electron 674.0000009 magnetization -0.0211484
augmentation part 200.1901482 magnetization 0.0071611
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.298728 electrons x Angstroem
Tr[quadrupol] -14406.293083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002611 eV
added-field ion interaction -10.542445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75896E-02 rms(broyden)= 0.75889E-02
rms(prec ) = 0.90028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
23.5462 11.2246 2.2382 2.2382 2.7558 2.2813 2.1967 2.1967 1.3303 1.3303
1.3099 0.9832 0.9832 0.6274 0.6274 0.6449 0.6449 0.6730 0.6730 0.5940
0.4132 0.4132 0.3871 0.1594 0.1803 0.1671 0.1720 0.1696 0.1940 0.2050
0.3472 0.3236 0.3236 0.2984 0.2984 0.2826 0.2686 0.2513 0.2451 0.2451
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10724835
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403313.20210296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47822725
PAW double counting = 61618.44373830 -59996.74097541
entropy T*S EENTRO = -0.00198327
eigenvalues EBANDS = -2469.75732280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37870010 eV
energy without entropy = -415.37671683 energy(sigma->0) = -415.37803901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.3055468E-01 (-0.2684619E-04)
number of electron 674.0000009 magnetization -0.0039089
augmentation part 200.1889197 magnetization 0.0099026
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.308612 electrons x Angstroem
Tr[quadrupol] -14405.763127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002786 eV
added-field ion interaction -21.940671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68122E-02 rms(broyden)= 0.68117E-02
rms(prec ) = 0.94412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
23.5165 11.6143 2.2388 2.2388 2.9635 2.5900 2.1846 2.1846 1.3723 1.3723
1.4340 1.0685 1.0685 0.6273 0.6273 0.6449 0.6449 0.7149 0.6421 0.6421
0.5231 0.4093 0.4093 0.1607 0.1672 0.1696 0.1721 0.1840 0.1931 0.2044
0.3535 0.3307 0.3232 0.3232 0.2999 0.2962 0.2785 0.2586 0.2513 0.2450
0.2450 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.70884643
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403314.74999742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45411925
PAW double counting = 61617.60942724 -59995.91230694
entropy T*S EENTRO = -0.00202569
eigenvalues EBANDS = -2456.81178810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40925478 eV
energy without entropy = -415.40722910 energy(sigma->0) = -415.40857955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9356
total energy-change (2. order) :-0.1015273E-01 (-0.9769938E-05)
number of electron 674.0000009 magnetization -0.0278388
augmentation part 200.1885801 magnetization -0.0205934
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.316632 electrons x Angstroem
Tr[quadrupol] -14405.563321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002933 eV
added-field ion interaction -27.234424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54618E-02 rms(broyden)= 0.54615E-02
rms(prec ) = 0.76318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
23.5587 11.8731 3.5322 2.2375 2.2375 2.5892 2.2286 2.2286 1.5440 1.3727
1.3727 1.1477 1.1477 0.8074 0.6293 0.6293 0.6484 0.6484 0.6351 0.6351
0.5579 0.4312 0.4312 0.3785 0.1584 0.1765 0.1672 0.1720 0.1694 0.1946
0.2045 0.3464 0.3272 0.3272 0.3110 0.3000 0.2948 0.2783 0.2522 0.2512
0.2452 0.2452 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.41494657
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403316.21296740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44848992
PAW double counting = 61617.16920900 -59995.47839081
entropy T*S EENTRO = -0.00203366
eigenvalues EBANDS = -2450.05313156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41940751 eV
energy without entropy = -415.41737385 energy(sigma->0) = -415.41872962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8968
total energy-change (2. order) :-0.4332576E-02 (-0.7433829E-05)
number of electron 674.0000009 magnetization -0.0465847
augmentation part 200.1887624 magnetization -0.0375359
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.325580 electrons x Angstroem
Tr[quadrupol] -14405.539743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003101 eV
added-field ion interaction -29.946864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36779E-02 rms(broyden)= 0.36775E-02
rms(prec ) = 0.41061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
23.5675 12.0342 4.0107 2.2146 2.2146 2.5571 2.2199 2.2199 1.6162 1.4074
1.2739 1.2739 1.1620 0.9572 0.6437 0.6437 0.6486 0.6486 0.6242 0.6242
0.5720 0.5720 0.4538 0.1338 0.3987 0.1673 0.1682 0.1703 0.1724 0.3642
0.3518 0.1956 0.2042 0.3229 0.3229 0.3020 0.2945 0.2945 0.2764 0.2511
0.2449 0.2449 0.2433 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.70233865
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403318.40579145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44903684
PAW double counting = 61616.18296648 -59994.49665186
entropy T*S EENTRO = -0.00203291
eigenvalues EBANDS = -2445.14807628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42374009 eV
energy without entropy = -415.42170718 energy(sigma->0) = -415.42306245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) :-0.9071146E-03 (-0.2265398E-05)
number of electron 674.0000009 magnetization 0.0040229
augmentation part 200.1890851 magnetization 0.0156386
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.330274 electrons x Angstroem
Tr[quadrupol] -14405.532983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003191 eV
added-field ion interaction -31.364060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37170E-02 rms(broyden)= 0.37168E-02
rms(prec ) = 0.40584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
14.9872 11.5310 3.5946 2.5910 1.9199 1.9199 2.0894 1.6989 1.3720 1.3720
1.1602 1.1602 0.6787 0.6787 0.6705 0.6028 0.6028 0.5624 0.5624 0.4744
0.4221 0.3796 0.3796 0.3529 0.1923 0.1783 0.1693 0.1693 0.1697 0.1665
0.3198 0.3133 0.2941 0.2941 0.2756 0.2367 0.2441 0.2441 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.28505255
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403319.64078200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45044823
PAW double counting = 61615.60970900 -59993.92282483
entropy T*S EENTRO = -0.00203107
eigenvalues EBANDS = -2442.49868952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42464720 eV
energy without entropy = -415.42261613 energy(sigma->0) = -415.42397018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) : 0.9281175E-03 (-0.2100900E-05)
number of electron 674.0000009 magnetization -0.0027862
augmentation part 200.1896230 magnetization -0.0009574
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.330061 electrons x Angstroem
Tr[quadrupol] -14405.544419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003187 eV
added-field ion interaction -31.343807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18562E-02 rms(broyden)= 0.18557E-02
rms(prec ) = 0.20848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
15.0305 11.6551 4.1137 2.6344 2.0715 2.0715 2.0429 1.6953 1.3759 1.3759
1.2839 1.2839 0.7242 0.6485 0.6485 0.6715 0.6097 0.6097 0.5847 0.5847
0.4247 0.3910 0.3637 0.3637 0.1907 0.1762 0.1658 0.1686 0.1686 0.1697
0.3180 0.3143 0.2931 0.2931 0.2752 0.2703 0.2347 0.2497 0.2484 0.2440
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.30530911
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403319.87331747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45291980
PAW double counting = 61616.09816305 -59994.41013615
entropy T*S EENTRO = -0.00201240
eigenvalues EBANDS = -2442.28911546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42371908 eV
energy without entropy = -415.42170669 energy(sigma->0) = -415.42304828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.8801481E-03 (-0.1046439E-05)
number of electron 674.0000009 magnetization 0.0152862
augmentation part 200.1895131 magnetization 0.0183695
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.333501 electrons x Angstroem
Tr[quadrupol] -14405.623035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003254 eV
added-field ion interaction -30.675407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16858E-02 rms(broyden)= 0.16854E-02
rms(prec ) = 0.21704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
14.6694 12.1931 4.3864 2.7413 2.1065 2.1065 2.0246 1.7408 1.7408 1.3903
1.3903 1.0417 1.0417 0.6890 0.6890 0.6680 0.6081 0.6081 0.5837 0.5837
0.4203 0.3908 0.3626 0.3626 0.1632 0.1731 0.1670 0.1670 0.1697 0.1932
0.3209 0.3209 0.3158 0.3057 0.2940 0.2940 0.2305 0.2757 0.2438 0.2438
0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.97364226
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403320.79166743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45391754
PAW double counting = 61615.99332536 -59994.30667540
entropy T*S EENTRO = -0.00201469
eigenvalues EBANDS = -2442.03959732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42459923 eV
energy without entropy = -415.42258455 energy(sigma->0) = -415.42392767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) :-0.5288948E-03 (-0.1163317E-05)
number of electron 674.0000009 magnetization 0.0060208
augmentation part 200.1894169 magnetization 0.0048121
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.335750 electrons x Angstroem
Tr[quadrupol] -14405.697449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003298 eV
added-field ion interaction -29.880568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11723E-02 rms(broyden)= 0.11718E-02
rms(prec ) = 0.13811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
14.8289 12.0935 4.6659 2.7269 2.0829 2.0829 1.9921 1.9921 1.7335 1.5260
1.5260 1.0834 1.0834 0.6911 0.6911 0.5920 0.5920 0.6640 0.6178 0.6178
0.5991 0.3932 0.3932 0.1645 0.1683 0.1688 0.1702 0.1829 0.1829 0.3647
0.3647 0.3499 0.2101 0.3159 0.3159 0.2929 0.2929 0.2754 0.2603 0.2438
0.2438 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.76843771
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403321.51421540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45498617
PAW double counting = 61615.76590374 -59994.07759200
entropy T*S EENTRO = -0.00201968
eigenvalues EBANDS = -2442.11509910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42512813 eV
energy without entropy = -415.42310844 energy(sigma->0) = -415.42445490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5978
total energy-change (2. order) :-0.4509915E-03 (-0.5505146E-06)
number of electron 674.0000009 magnetization -0.0041180
augmentation part 200.1893033 magnetization -0.0040975
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.337089 electrons x Angstroem
Tr[quadrupol] -14405.765001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction -28.993921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76210E-03 rms(broyden)= 0.76131E-03
rms(prec ) = 0.89582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
14.7701 12.0956 5.0341 2.1783 2.1783 2.6463 2.3075 1.9343 1.5727 1.5727
1.6521 1.1757 1.1757 0.8940 0.6085 0.6085 0.6565 0.6565 0.6584 0.6014
0.6014 0.4413 0.3847 0.3847 0.3936 0.3582 0.1624 0.1740 0.1673 0.1673
0.1695 0.1923 0.2132 0.3263 0.3190 0.3139 0.2923 0.2923 0.2754 0.2620
0.2438 0.2438 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.65505815
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403321.98410292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45556795
PAW double counting = 61615.54618248 -59993.85590099
entropy T*S EENTRO = -0.00202375
eigenvalues EBANDS = -2442.53483048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42557912 eV
energy without entropy = -415.42355537 energy(sigma->0) = -415.42490454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6366
total energy-change (2. order) :-0.4057624E-03 (-0.4290680E-06)
number of electron 674.0000009 magnetization -0.0005761
augmentation part 200.1890451 magnetization 0.0011269
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.338245 electrons x Angstroem
Tr[quadrupol] -14405.830302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003347 eV
added-field ion interaction -28.084168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59603E-03 rms(broyden)= 0.59503E-03
rms(prec ) = 0.70881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
11.4438 11.4438 5.2448 1.8323 1.8323 2.3648 2.3648 2.1031 1.4256 1.4256
1.4498 0.7398 0.7398 0.8057 0.8057 0.6794 0.5598 0.5598 0.5763 0.4701
0.3810 0.3605 0.3605 0.1760 0.1686 0.1686 0.1694 0.1672 0.2164 0.2164
0.3325 0.3170 0.3079 0.2943 0.2943 0.2758 0.2502 0.2502 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.56478891
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403322.41391100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45624999
PAW double counting = 61615.48018531 -59993.78907552
entropy T*S EENTRO = -0.00202658
eigenvalues EBANDS = -2443.01666644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42598488 eV
energy without entropy = -415.42395830 energy(sigma->0) = -415.42530935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5745
total energy-change (2. order) :-0.1795155E-03 (-0.3666699E-06)
number of electron 674.0000009 magnetization -0.0094270
augmentation part 200.1891160 magnetization -0.0086608
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.336074 electrons x Angstroem
Tr[quadrupol] -14406.706760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003304 eV
added-field ion interaction -10.857701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25103E-02 rms(broyden)= 0.25100E-02
rms(prec ) = 0.36732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
12.2198 10.0802 5.2402 1.9077 1.9077 2.3151 2.3151 2.0778 1.6245 1.4840
1.4840 0.8047 0.8047 0.8838 0.6586 0.6586 0.6576 0.0373 0.5152 0.5152
0.5192 0.5192 0.3782 0.3782 0.3628 0.1720 0.1692 0.1668 0.1668 0.2207
0.2207 0.3223 0.3148 0.2966 0.2966 0.2791 0.2728 0.2505 0.2470 0.2470
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.79129813
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403322.68582589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45649138
PAW double counting = 61615.49410310 -59993.80374397
entropy T*S EENTRO = -0.00201855
eigenvalues EBANDS = -2459.97093904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42616440 eV
energy without entropy = -415.42414585 energy(sigma->0) = -415.42549155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4523
total energy-change (2. order) :-0.6794556E-04 (-0.1031018E-06)
number of electron 674.0000009 magnetization -0.0093112
augmentation part 200.1891964 magnetization -0.0067108
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.335246 electrons x Angstroem
Tr[quadrupol] -14407.114420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction -2.828977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25024E-02 rms(broyden)= 0.25022E-02
rms(prec ) = 0.36678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
12.5056 10.4145 5.2736 1.8489 1.8489 2.3047 2.3047 2.0580 1.7460 1.4650
1.4650 0.9483 0.8130 0.8130 0.7063 0.7063 0.0307 0.6623 0.5625 0.5625
0.5364 0.5364 0.3809 0.3809 0.3620 0.1722 0.1660 0.1670 0.1688 0.2195
0.2195 0.3182 0.3182 0.3137 0.2956 0.2956 0.2791 0.2728 0.2504 0.2465
0.2465 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82003824
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403322.69126018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45619648
PAW double counting = 61615.44921263 -59993.75898750
entropy T*S EENTRO = -0.00201843
eigenvalues EBANDS = -2467.99388403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42623234 eV
energy without entropy = -415.42421391 energy(sigma->0) = -415.42555953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.4998437E-06 (-0.1016535E-07)
number of electron 674.0000009 magnetization -0.0093112
augmentation part 200.1891964 magnetization -0.0067108
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.334904 electrons x Angstroem
Tr[quadrupol] -14407.318303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003281 eV
added-field ion interaction 1.170820 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81984261
Ewald energy TEWEN = 353346.34383712
-Hartree energ DENC = -403322.69592986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45618387
PAW double counting = 61615.44351668 -59993.75333603
entropy T*S EENTRO = -0.00201829
eigenvalues EBANDS = -2471.98896225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42623284 eV
energy without entropy = -415.42421455 energy(sigma->0) = -415.42556008
--------------------------------------------------------------------------------------------------------
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 -73.7604 2 -73.7500 3 -73.7546 4 -73.7618 5 -73.7610
6 -73.7628 7 -73.7594 8 -73.7649 9 -73.7673 10 -73.7499
11 -73.7594 12 -73.7479 13 -73.7633 14 -73.7566 15 -73.7651
16 -73.7557 17 -74.2718 18 -74.2852 19 -74.2693 20 -74.2734
21 -74.2688 22 -74.2831 23 -74.2722 24 -74.2909 25 -74.2761
26 -74.2716 27 -74.2766 28 -74.2710 29 -74.2834 30 -74.2779
31 -74.2779 32 -74.2848 33 -74.2959 34 -74.2711 35 -74.2989
36 -74.2772 37 -74.2672 38 -74.2618 39 -74.2717 40 -74.2732
41 -74.2753 42 -74.2733 43 -74.2774 44 -74.2732 45 -74.2657
46 -74.2736 47 -74.2971 48 -74.2638 49 -73.7745 50 -73.7381
51 -73.7872 52 -73.7548 53 -73.8072 54 -73.7335 55 -73.7733
56 -73.7614 57 -73.7562 58 -73.7571 59 -73.7556 60 -73.7576
61 -73.7688 62 -73.7877 63 -73.7436 64 -73.7607 65 -38.3032
66 -40.5266 67 -39.6890 68 -40.1552 69 -75.9975 70 -76.1995
71 -77.0866 72 -77.1984 73 -95.2421
E-fermi : -0.1080 XC(G=0): -5.1449 alpha+bet : -5.3821
Fermi energy: -0.1079715897
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7175 1.00000
2 -21.6314 1.00000
3 -20.8205 1.00000
4 -20.0893 1.00000
5 -11.2132 1.00000
6 -9.7082 1.00000
7 -9.2477 1.00000
8 -8.7471 1.00000
9 -8.3437 1.00000
10 -7.8701 1.00000
11 -7.8687 1.00000
12 -7.8668 1.00000
13 -7.8651 1.00000
14 -7.8629 1.00000
15 -7.8590 1.00000
16 -7.5133 1.00000
17 -7.2292 1.00000
18 -7.1829 1.00000
19 -7.1112 1.00000
20 -6.9378 1.00000
21 -6.9364 1.00000
22 -6.9334 1.00000
23 -6.7957 1.00000
24 -6.7941 1.00000
25 -6.7934 1.00000
26 -6.7876 1.00000
27 -6.7811 1.00000
28 -6.7763 1.00000
29 -6.7736 1.00000
30 -6.7719 1.00000
31 -6.7710 1.00000
32 -6.3360 1.00000
33 -6.3330 1.00000
34 -6.3308 1.00000
35 -6.2198 1.00000
36 -6.0460 1.00000
37 -6.0361 1.00000
38 -6.0334 1.00000
39 -6.0309 1.00000
40 -6.0267 1.00000
41 -6.0251 1.00000
42 -6.0224 1.00000
43 -6.0218 1.00000
44 -6.0195 1.00000
45 -6.0179 1.00000
46 -6.0150 1.00000
47 -6.0141 1.00000
48 -6.0112 1.00000
49 -6.0087 1.00000
50 -6.0084 1.00000
51 -5.9316 1.00000
52 -5.9262 1.00000
53 -5.9216 1.00000
54 -5.8678 1.00000
55 -5.8636 1.00000
56 -5.8622 1.00000
57 -5.8596 1.00000
58 -5.8589 1.00000
59 -5.8548 1.00000
60 -5.6950 1.00000
61 -5.6865 1.00000
62 -5.6683 1.00000
63 -5.6669 1.00000
64 -5.6656 1.00000
65 -5.6590 1.00000
66 -5.5473 1.00000
67 -5.5459 1.00000
68 -5.5399 1.00000
69 -5.5384 1.00000
70 -5.5369 1.00000
71 -5.5345 1.00000
72 -5.3454 1.00000
73 -5.2149 1.00000
74 -5.1954 1.00000
75 -5.1933 1.00000
76 -5.1910 1.00000
77 -5.1893 1.00000
78 -5.1796 1.00000
79 -5.1268 1.00000
80 -5.0973 1.00000
81 -5.0835 1.00000
82 -5.0488 1.00000
83 -5.0412 1.00000
84 -5.0323 1.00000
85 -5.0273 1.00000
86 -5.0252 1.00000
87 -5.0223 1.00000
88 -5.0002 1.00000
89 -4.9917 1.00000
90 -4.9893 1.00000
91 -4.9859 1.00000
92 -4.9854 1.00000
93 -4.9841 1.00000
94 -4.9155 1.00000
95 -4.5987 1.00000
96 -4.5921 1.00000
97 -4.5797 1.00000
98 -4.5763 1.00000
99 -4.5727 1.00000
100 -4.5670 1.00000
101 -4.5338 1.00000
102 -4.5274 1.00000
103 -4.5264 1.00000
104 -4.5205 1.00000
105 -4.5193 1.00000
106 -4.5175 1.00000
107 -4.5169 1.00000
108 -4.5144 1.00000
109 -4.5138 1.00000
110 -4.5115 1.00000
111 -4.5054 1.00000
112 -4.4816 1.00000
113 -4.3969 1.00000
114 -4.3879 1.00000
115 -4.3848 1.00000
116 -4.3846 1.00000
117 -4.3816 1.00000
118 -4.3802 1.00000
119 -4.3268 1.00000
120 -4.1278 1.00000
121 -4.1182 1.00000
122 -4.1014 1.00000
123 -4.0996 1.00000
124 -4.0937 1.00000
125 -4.0864 1.00000
126 -4.0813 1.00000
127 -4.0784 1.00000
128 -4.0752 1.00000
129 -4.0117 1.00000
130 -4.0104 1.00000
131 -4.0041 1.00000
132 -3.9683 1.00000
133 -3.9501 1.00000
134 -3.9470 1.00000
135 -3.9373 1.00000
136 -3.9370 1.00000
137 -3.9271 1.00000
138 -3.9256 1.00000
139 -3.8485 1.00000
140 -3.8025 1.00000
141 -3.7933 1.00000
142 -3.7916 1.00000
143 -3.7878 1.00000
144 -3.7839 1.00000
145 -3.7756 1.00000
146 -3.7722 1.00000
147 -3.7715 1.00000
148 -3.7284 1.00000
149 -3.6603 1.00000
150 -3.6588 1.00000
151 -3.5970 1.00000
152 -3.5623 1.00000
153 -3.5611 1.00000
154 -3.5557 1.00000
155 -3.5503 1.00000
156 -3.5488 1.00000
157 -3.5197 1.00000
158 -3.4674 1.00000
159 -3.4617 1.00000
160 -3.4571 1.00000
161 -3.3120 1.00000
162 -3.3057 1.00000
163 -3.3034 1.00000
164 -3.2997 1.00000
165 -3.2970 1.00000
166 -3.2936 1.00000
167 -3.2170 1.00000
168 -3.2000 1.00000
169 -3.1990 1.00000
170 -3.1932 1.00000
171 -3.1869 1.00000
172 -3.1844 1.00000
173 -3.1800 1.00000
174 -3.1600 1.00000
175 -3.1406 1.00000
176 -3.1329 1.00000
177 -3.1286 1.00000
178 -3.1182 1.00000
179 -3.1137 1.00000
180 -3.1087 1.00000
181 -3.1065 1.00000
182 -3.1053 1.00000
183 -3.1008 1.00000
184 -3.0979 1.00000
185 -3.0958 1.00000
186 -3.0952 1.00000
187 -3.0935 1.00000
188 -3.0904 1.00000
189 -3.0848 1.00000
190 -3.0832 1.00000
191 -3.0769 1.00000
192 -3.0756 1.00000
193 -3.0708 1.00000
194 -3.0642 1.00000
195 -2.9912 1.00000
196 -2.9719 1.00000
197 -2.9663 1.00000
198 -2.9620 1.00000
199 -2.9583 1.00000
200 -2.9491 1.00000
201 -2.9167 1.00000
202 -2.9069 1.00000
203 -2.8999 1.00000
204 -2.8934 1.00000
205 -2.8924 1.00000
206 -2.8781 1.00000
207 -2.8617 1.00000
208 -2.8293 1.00000
209 -2.8158 1.00000
210 -2.8035 1.00000
211 -2.7888 1.00000
212 -2.7872 1.00000
213 -2.7774 1.00000
214 -2.7733 1.00000
215 -2.7620 1.00000
216 -2.7498 1.00000
217 -2.4980 1.00000
218 -2.4243 1.00000
219 -2.4065 1.00000
220 -2.4028 1.00000
221 -2.3952 1.00000
222 -2.3916 1.00000
223 -2.3885 1.00000
224 -2.3860 1.00000
225 -2.3406 1.00000
226 -2.3361 1.00000
227 -2.3328 1.00000
228 -2.3305 1.00000
229 -2.3263 1.00000
230 -2.3132 1.00000
231 -2.2771 1.00000
232 -2.2719 1.00000
233 -2.2651 1.00000
234 -2.2168 1.00000
235 -2.2045 1.00000
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0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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) -37.71637
E6 (eV) : -19.9449
E8 (eV) : -17.7715
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388934.36563388175.72735************ -498.41122 -166.59595 27.89640
Hartree399222.17646398647.63631************ -311.05532 -152.81798 55.08905
E(xc) -2990.60957 -2991.15518 -3009.50962 -0.77444 -0.13063 -0.08068
Local ************************806130.45166 787.34865 313.93378 -94.07195
n-local 307.25885 305.69298 241.12446 -0.86468 1.60397 0.34021
augment 3335.96982 3336.28135 3451.27633 0.90314 -0.42704 0.26544
Kinetic 9856.49786 9852.51876 10176.73498 25.40257 0.45959 10.74984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65282 -39.46220 -26.66609 -0.04838 0.00824 -0.00818
-------------------------------------------------------------------------------------
Total -66.43246 -67.71234 5.28755 2.50032 -3.96602 0.18013
in kB -34.41580 -35.07885 2.73925 1.29531 -2.05462 0.09332
external pressure = -22.25 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.654E+00 0.291E+00 0.287E+04 0.641E+00 -.253E+00 -.287E+04 0.149E-01 -.384E-01 -.101E+01 0.773E-03 -.188E-02 0.538E-01
0.317E+00 -.966E+00 0.287E+04 -.305E+00 0.962E+00 -.287E+04 -.104E-01 0.284E-02 -.991E+00 0.147E-02 -.118E-02 0.533E-01
0.122E+00 -.541E+00 0.287E+04 -.102E+00 0.556E+00 -.287E+04 -.244E-01 -.163E-01 -.103E+01 0.236E-02 -.167E-02 0.527E-01
0.101E+01 -.191E+01 0.287E+04 -.100E+01 0.191E+01 -.287E+04 -.723E-02 -.454E-02 -.103E+01 -.121E-02 0.120E-02 0.540E-01
0.589E+00 0.176E+01 0.287E+04 -.599E+00 -.174E+01 -.287E+04 0.174E-01 -.247E-01 -.104E+01 -.242E-02 0.722E-03 0.547E-01
0.357E+00 0.963E+00 0.287E+04 -.349E+00 -.953E+00 -.286E+04 -.629E-02 -.133E-01 -.109E+01 -.178E-02 0.174E-02 0.555E-01
-.751E+00 0.232E+01 0.287E+04 0.753E+00 -.229E+01 -.287E+04 -.356E-02 -.357E-01 -.106E+01 0.168E-02 -.640E-03 0.544E-01
0.129E+01 0.258E+00 0.287E+04 -.128E+01 -.269E+00 -.287E+04 -.853E-02 0.115E-01 -.105E+01 -.151E-02 0.136E-02 0.546E-01
-.247E+00 -.201E+01 0.287E+04 0.243E+00 0.201E+01 -.287E+04 0.979E-02 -.420E-02 -.102E+01 -.136E-02 0.193E-02 0.549E-01
-.639E-01 -.841E+00 0.287E+04 0.406E-01 0.865E+00 -.287E+04 0.296E-01 -.259E-01 -.102E+01 -.249E-02 0.271E-03 0.538E-01
-.128E+01 -.102E+01 0.287E+04 0.126E+01 0.101E+01 -.287E+04 0.225E-01 0.473E-02 -.990E+00 0.111E-02 -.669E-03 0.543E-01
0.451E+00 -.130E+01 0.288E+04 -.454E+00 0.132E+01 -.288E+04 0.543E-02 -.294E-01 -.103E+01 -.647E-03 0.465E-03 0.527E-01
-.127E+01 0.947E+00 0.287E+04 0.127E+01 -.961E+00 -.287E+04 0.432E-03 0.163E-01 -.106E+01 0.181E-02 0.925E-04 0.550E-01
-.593E+00 0.151E+01 0.287E+04 0.600E+00 -.149E+01 -.287E+04 -.114E-01 -.177E-01 -.104E+01 0.232E-02 -.124E-02 0.533E-01
-.409E+00 0.767E+00 0.287E+04 0.410E+00 -.778E+00 -.287E+04 -.798E-03 0.106E-01 -.990E+00 0.148E-02 -.314E-03 0.545E-01
0.857E+00 0.971E+00 0.288E+04 -.860E+00 -.957E+00 -.287E+04 0.719E-02 -.128E-01 -.103E+01 -.158E-02 -.150E-03 0.537E-01
0.290E+00 -.208E+01 0.106E+04 -.297E+00 0.210E+01 -.106E+04 0.104E-01 -.180E-01 -.370E+00 0.293E-03 -.433E-03 0.176E+00
-.210E+01 0.495E+00 0.107E+04 0.210E+01 -.459E+00 -.107E+04 -.468E-02 -.362E-01 -.428E+00 0.663E-03 -.159E-02 0.176E+00
-.260E+01 -.291E+01 0.107E+04 0.261E+01 0.294E+01 -.107E+04 -.119E-01 -.295E-01 -.374E+00 0.165E-02 -.813E-03 0.177E+00
0.361E+01 0.797E+00 0.107E+04 -.360E+01 -.759E+00 -.107E+04 -.838E-03 -.366E-01 -.323E+00 -.210E-02 -.856E-03 0.178E+00
-.143E+00 0.122E+01 0.106E+04 0.144E+00 -.123E+01 -.106E+04 -.244E-02 0.100E-01 -.382E+00 0.116E-02 0.789E-03 0.179E+00
0.312E+01 0.419E+01 0.106E+04 -.305E+01 -.418E+01 -.106E+04 -.671E-01 -.623E-02 -.429E+00 -.831E-03 -.339E-03 0.181E+00
0.384E+00 -.193E+01 0.106E+04 -.357E+00 0.194E+01 -.106E+04 -.319E-01 -.159E-01 -.358E+00 -.636E-03 0.204E-02 0.180E+00
0.920E+00 0.244E+01 0.106E+04 -.851E+00 -.243E+01 -.106E+04 -.686E-01 -.482E-02 -.445E+00 -.149E-02 0.481E-03 0.179E+00
-.339E+01 0.461E+00 0.108E+04 0.337E+01 -.419E+00 -.108E+04 0.143E-01 -.365E-01 -.386E+00 0.222E-02 -.220E-02 0.177E+00
-.472E+00 -.568E+01 0.107E+04 0.469E+00 0.567E+01 -.107E+04 0.711E-02 0.734E-02 -.341E+00 -.231E-03 0.123E-02 0.179E+00
0.184E+01 0.806E+00 0.108E+04 -.184E+01 -.808E+00 -.108E+04 0.185E-02 0.997E-02 -.318E+00 -.776E-03 -.151E-02 0.179E+00
0.261E+01 -.493E+01 0.107E+04 -.262E+01 0.492E+01 -.107E+04 0.134E-01 0.948E-02 -.350E+00 -.170E-02 0.169E-02 0.179E+00
-.290E+01 0.381E+01 0.106E+04 0.288E+01 -.381E+01 -.106E+04 0.212E-01 0.935E-02 -.400E+00 0.959E-03 -.747E-03 0.177E+00
-.182E+00 0.557E+00 0.106E+04 0.156E+00 -.578E+00 -.106E+04 0.317E-01 0.198E-01 -.420E+00 0.941E-03 0.115E-02 0.178E+00
-.644E+00 0.553E+01 0.106E+04 0.601E+00 -.553E+01 -.106E+04 0.434E-01 0.973E-02 -.412E+00 0.135E-02 -.143E-02 0.179E+00
0.114E-01 -.274E+01 0.105E+04 -.109E-01 0.265E+01 -.105E+04 0.284E-02 0.857E-01 -.497E+00 -.145E-02 0.260E-02 0.180E+00
0.977E+01 0.174E+02 -.749E+03 -.973E+01 -.174E+02 0.748E+03 -.493E-01 -.105E-02 0.248E+00 -.125E-02 -.202E-02 0.179E+00
0.146E+02 -.543E+01 -.734E+03 -.147E+02 0.542E+01 0.734E+03 0.250E-01 0.141E-01 0.376E+00 -.420E-04 -.877E-03 0.179E+00
0.931E+01 0.935E+01 -.769E+03 -.934E+01 -.935E+01 0.768E+03 0.324E-01 0.457E-03 0.375E+00 0.642E-03 -.246E-02 0.178E+00
0.214E+01 -.401E+01 -.766E+03 -.217E+01 0.398E+01 0.766E+03 0.300E-01 0.322E-01 0.412E+00 0.107E-02 -.119E-02 0.176E+00
0.243E+01 0.139E+02 -.780E+03 -.241E+01 -.139E+02 0.780E+03 -.104E-01 0.207E-01 0.369E+00 -.222E-03 0.898E-03 0.177E+00
-.417E+01 -.575E+01 -.783E+03 0.417E+01 0.574E+01 0.782E+03 0.446E-02 0.846E-02 0.401E+00 0.145E-03 0.239E-02 0.177E+00
0.257E+01 0.612E+01 -.783E+03 -.257E+01 -.614E+01 0.783E+03 0.119E-02 0.215E-01 0.384E+00 -.929E-03 0.181E-02 0.179E+00
0.686E+01 -.602E+01 -.774E+03 -.684E+01 0.608E+01 0.774E+03 -.184E-01 -.689E-01 0.407E+00 0.104E-02 0.177E-02 0.177E+00
-.159E+02 -.769E+01 -.746E+03 0.159E+02 0.767E+01 0.745E+03 -.150E-01 0.231E-01 0.367E+00 0.167E-03 -.734E-03 0.176E+00
-.814E+01 0.145E+02 -.742E+03 0.822E+01 -.145E+02 0.741E+03 -.971E-01 0.270E-01 0.421E+00 -.347E-03 -.238E-02 0.177E+00
-.156E+01 -.849E+01 -.718E+03 0.156E+01 0.849E+01 0.718E+03 0.178E-02 -.147E-01 0.291E+00 -.119E-02 -.341E-03 0.180E+00
-.971E+01 0.565E+01 -.771E+03 0.972E+01 -.574E+01 0.770E+03 -.166E-01 0.106E+00 0.424E+00 0.998E-03 -.269E-02 0.175E+00
-.649E+01 -.158E+02 -.755E+03 0.648E+01 0.159E+02 0.755E+03 0.127E-01 -.115E+00 0.476E+00 -.101E-02 0.312E-02 0.180E+00
-.171E+01 -.127E+01 -.788E+03 0.170E+01 0.127E+01 0.787E+03 0.173E-01 -.686E-02 0.361E+00 0.304E-03 0.540E-03 0.178E+00
0.398E+01 -.187E+02 -.772E+03 -.399E+01 0.186E+02 0.771E+03 0.838E-02 0.546E-01 0.255E+00 -.162E-03 0.236E-02 0.178E+00
-.318E+01 0.644E+01 -.784E+03 0.320E+01 -.644E+01 0.784E+03 -.179E-01 0.116E-02 0.370E+00 0.851E-03 -.167E-03 0.176E+00
0.142E+02 0.587E+02 -.242E+04 -.143E+02 -.593E+02 0.242E+04 0.109E+00 0.626E+00 0.175E+01 -.253E-02 -.126E-02 0.563E-01
0.252E+02 0.589E+02 -.261E+04 -.252E+02 -.591E+02 0.261E+04 0.131E-01 0.211E+00 0.929E+00 -.209E-02 -.210E-03 0.529E-01
0.670E+02 0.551E+02 -.251E+04 -.676E+02 -.559E+02 0.250E+04 0.550E+00 0.808E+00 0.222E+01 0.357E-03 -.227E-02 0.559E-01
-.112E+02 0.664E+02 -.258E+04 0.112E+02 -.665E+02 0.258E+04 -.234E-01 0.861E-01 0.829E+00 -.823E-03 -.131E-02 0.528E-01
0.220E+02 -.812E+02 -.246E+04 -.217E+02 0.820E+02 0.246E+04 -.320E+00 -.829E+00 0.211E+01 -.374E-03 0.237E-03 0.564E-01
0.110E+02 -.236E+02 -.262E+04 -.111E+02 0.237E+02 0.262E+04 0.641E-01 -.676E-01 0.847E+00 0.955E-03 0.705E-03 0.529E-01
0.505E+02 -.283E+02 -.257E+04 -.509E+02 0.286E+02 0.257E+04 0.365E+00 -.231E+00 0.117E+01 0.148E-02 0.182E-03 0.569E-01
0.811E+01 0.719E+01 -.264E+04 -.813E+01 -.716E+01 0.264E+04 0.187E-01 -.153E-01 0.938E+00 -.307E-03 0.198E-02 0.541E-01
0.117E+02 0.182E+02 -.264E+04 -.118E+02 -.183E+02 0.264E+04 0.500E-01 0.119E+00 0.931E+00 0.894E-03 -.101E-02 0.529E-01
-.115E+01 0.119E+02 -.262E+04 0.105E+01 -.119E+02 0.262E+04 0.862E-01 0.199E-01 0.957E+00 0.240E-02 -.275E-02 0.539E-01
-.264E+02 0.196E+02 -.263E+04 0.264E+02 -.197E+02 0.263E+04 0.828E-02 0.562E-01 0.900E+00 0.203E-02 -.210E-02 0.523E-01
-.781E+02 0.234E+02 -.252E+04 0.784E+02 -.236E+02 0.252E+04 -.274E+00 0.156E+00 0.759E+00 -.208E-03 -.176E-02 0.548E-01
-.124E+02 -.221E+02 -.263E+04 0.124E+02 0.221E+02 0.263E+04 -.445E-01 -.542E-01 0.915E+00 -.112E-02 0.376E-02 0.542E-01
-.429E+02 -.841E+02 -.246E+04 0.433E+02 0.844E+02 0.246E+04 -.345E+00 -.219E+00 0.384E+00 -.159E-02 0.196E-02 0.583E-01
-.636E+01 -.500E+02 -.262E+04 0.641E+01 0.501E+02 0.262E+04 -.502E-01 -.133E+00 0.893E+00 0.467E-03 0.228E-02 0.533E-01
-.354E+02 -.296E+02 -.261E+04 0.354E+02 0.296E+02 0.261E+04 -.343E-01 -.429E-01 0.918E+00 0.517E-03 0.155E-02 0.548E-01
-.287E+02 0.544E+02 -.261E+03 0.285E+02 -.535E+02 0.261E+03 -.108E+01 0.267E+01 0.324E+00 -.148E-03 0.135E-03 -.468E-02
-.461E+02 -.576E+02 -.247E+03 0.518E+02 0.648E+02 0.237E+03 -.396E+01 -.502E+01 0.726E+01 -.214E-03 0.921E-04 -.393E-02
-.367E+02 0.327E+02 -.313E+03 0.446E+02 -.364E+02 0.316E+03 -.727E+01 0.362E+01 -.262E+01 -.553E-03 0.253E-03 -.498E-02
0.196E+02 -.945E+02 -.328E+03 -.198E+02 0.103E+03 0.331E+03 0.203E+00 -.824E+01 -.245E+01 -.168E-04 -.470E-03 -.492E-02
-.361E+02 -.981E+02 -.172E+04 0.130E+02 0.938E+02 0.175E+04 0.225E+02 -.266E+00 -.256E+02 -.140E-02 0.119E-03 -.280E-01
0.169E+03 -.186E+01 -.182E+04 -.202E+03 -.211E+02 0.180E+04 0.328E+02 0.227E+02 0.196E+02 0.921E-04 0.224E-03 -.291E-01
-.231E+03 0.232E+03 -.160E+04 0.262E+03 -.257E+03 0.159E+04 -.314E+02 0.241E+02 0.145E+02 -.104E-02 0.557E-03 -.289E-01
0.255E+03 -.486E+02 -.163E+04 -.302E+03 0.623E+02 0.162E+04 0.468E+02 -.147E+02 0.270E+01 0.264E-03 0.363E-04 -.302E-01
-.117E+03 -.396E+02 -.173E+04 0.121E+03 0.459E+02 0.174E+04 -.182E+01 -.567E+01 -.118E+02 -.484E-03 0.188E-03 -.301E-01
-----------------------------------------------------------------------------------------------
-.568E+02 -.196E+02 -.990E+01 0.128E-12 -.263E-12 0.157E-10 0.568E+02 0.196E+02 0.263E+01 -.336E-02 0.126E-02 0.727E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00188 6.36645 0.01994 0.002996 -0.003003 -0.005065
9.61856 8.76679 0.01532 0.002968 -0.002695 0.004973
8.23271 6.36714 0.02006 -0.001480 -0.003049 -0.020787
6.84461 8.76739 0.02604 -0.000329 -0.002095 -0.009736
12.38686 3.96483 0.02117 0.005413 -0.001048 -0.006194
11.00397 1.56250 0.03026 0.000166 -0.001522 -0.000630
9.61818 3.96471 0.02293 -0.000390 -0.003200 -0.014449
2.68921 1.56525 0.02147 -0.000473 0.001557 0.004782
15.15974 8.76663 0.03029 0.003718 -0.002283 -0.003181
13.77173 6.36773 0.01658 0.003775 -0.001947 -0.004919
12.38718 8.76599 0.02204 0.003317 -0.001562 0.003889
5.45874 6.36694 0.01625 0.002218 -0.004347 -0.009971
8.23095 1.56221 0.02646 0.001118 0.001931 -0.002666
6.84696 3.96354 0.02018 -0.002207 0.000136 -0.008520
5.45993 1.56333 0.02625 0.001902 -0.000740 -0.005649
4.07326 3.96389 0.01762 0.002803 0.001461 -0.013407
12.38785 7.16158 2.31770 0.003382 -0.002667 -0.003683
11.00427 4.75805 2.31753 -0.001081 -0.001542 -0.014426
9.61906 7.16450 2.31404 -0.001332 -0.003635 -0.010142
13.77374 4.76049 2.30773 0.006370 0.000477 0.002746
11.00398 9.56089 2.32299 0.000479 0.000602 0.000583
4.07860 2.36220 2.32163 -0.001607 0.002996 -0.014257
8.23552 9.56625 2.31437 -0.004814 -0.005781 0.001837
12.39391 2.35799 2.32203 -0.001095 0.009341 0.003735
8.23290 4.76009 2.31122 -0.004397 0.003536 -0.012853
6.84372 7.16171 2.31212 0.004171 -0.000863 -0.004620
5.45930 4.75874 2.30667 0.000878 0.006898 -0.002357
15.15997 7.15958 2.31581 0.002790 -0.000548 -0.002759
9.61947 2.35567 2.32094 -0.002134 0.006592 -0.001589
13.77311 9.56090 2.32625 0.005940 -0.000026 -0.003904
6.84604 2.35932 2.32216 0.001653 0.001796 -0.008959
16.54736 9.55621 2.33342 0.001975 -0.001124 -0.003442
5.46256 3.15381 4.57648 -0.010587 -0.002933 -0.031191
4.06902 5.55323 4.55330 0.006391 0.005026 0.002659
2.68497 3.15294 4.57517 0.008672 0.005520 0.005232
12.38453 5.55119 4.56954 0.002639 0.002851 -0.012762
6.84589 0.75623 4.58720 0.004109 0.005073 -0.009168
11.00241 7.95748 4.58141 0.003076 0.005348 -0.014682
4.07369 0.75950 4.58292 0.000248 -0.002043 -0.008956
13.77436 7.96274 4.57654 -0.001105 -0.003527 -0.004774
9.62345 5.55391 4.56461 -0.003483 -0.001879 -0.016102
8.24184 3.15091 4.56919 -0.018336 0.012177 0.001502
6.84707 5.55733 4.55294 -0.002141 -0.013845 -0.001522
11.00761 3.14501 4.57802 -0.007977 0.015999 -0.009555
8.23106 7.97379 4.56076 0.004550 -0.005743 -0.013693
1.30133 0.75612 4.58709 0.000318 -0.000538 -0.014695
5.45970 7.95385 4.58764 0.000811 -0.001505 -0.015354
9.61952 0.75273 4.59043 -0.005650 0.005166 -0.010123
6.84710 3.93990 6.83865 -0.022594 0.002233 -0.058723
5.45479 1.54297 6.88684 0.013662 0.019614 -0.014589
4.05047 3.94365 6.84553 0.037450 -0.001251 -0.019534
8.23179 1.54723 6.88728 -0.000316 0.019785 -0.005730
5.45666 6.35347 6.84278 0.005491 0.000565 -0.040878
15.15455 8.75481 6.89207 0.002730 0.000236 -0.010312
13.75541 6.36034 6.84212 0.000495 0.001874 0.000482
12.38533 8.75524 6.88726 0.000140 0.010347 -0.013310
2.68024 1.54634 6.88689 0.006141 0.002997 -0.018611
12.38000 3.95036 6.87871 -0.002760 0.004971 -0.017732
11.00020 1.54861 6.89367 -0.004091 0.007194 -0.025615
9.62908 3.94812 6.86702 -0.004353 -0.013093 -0.070833
9.61781 8.75950 6.88184 -0.004839 -0.009376 -0.019551
8.24787 6.37670 6.81826 -0.006908 0.096436 -0.246489
6.84717 8.75911 6.88585 -0.001781 -0.011876 -0.019697
11.00346 6.35602 6.87969 -0.017145 -0.009574 -0.032813
8.26612 3.79315 9.45411 -1.248915 3.436777 -0.002587
8.13709 5.39960 8.74715 1.746418 2.160960 -2.767158
5.54207 4.85318 9.55700 0.568395 -0.030053 0.243815
4.71056 6.16163 9.53509 -0.010674 0.506787 0.263521
7.75907 4.92615 9.44023 -0.668846 -4.440171 1.625050
4.70762 5.24067 9.25090 -0.604850 -0.289200 -0.388439
8.65609 3.40290 10.85323 -1.242801 -1.043644 0.932243
6.34783 4.65340 11.44946 -0.744580 -1.113856 -0.078437
7.73833 4.31502 11.61331 2.186300 0.672525 1.104728
-----------------------------------------------------------------------------------
total drift: -0.000489 -0.000038 0.003330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1426026151 eV
energy without entropy= -453.1405843235 energy(sigma->0) = -453.14192985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.197 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.200 7.839
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.214 7.216 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.209 7.788
52 0.375 0.215 7.203 7.793
53 0.365 0.215 7.210 7.790
54 0.375 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.216 7.210 7.803
61 0.376 0.216 7.201 7.793
62 0.383 0.224 7.221 7.828
63 0.375 0.214 7.204 7.792
64 0.375 0.215 7.202 7.793
65 0.881 0.465 0.223 1.569
66 1.269 0.812 0.410 2.490
67 1.173 0.665 0.362 2.200
68 1.193 0.648 0.362 2.203
69 0.150 0.636 0.000 0.787
70 0.147 0.642 0.000 0.789
71 0.155 0.622 0.000 0.778
72 0.155 0.624 0.000 0.780
73 0.528 0.678 0.108 1.314
--------------------------------------------------
tot 29.34 21.40 462.33 513.07
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 -0.01 -0.01
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): 5490.350
User time (sec): 4380.402
System time (sec): 1109.948
Elapsed time (sec): 5501.753
Maximum memory used (kb): 206228.
Average memory used (kb): N/A
Minor page faults: 565431
Major page faults: 10
Voluntary context switches: 3344