./iterations/neb1_max2_image03_iter10_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 06:12:24
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 12 2.77 9 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 28 2.80
17 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 10 2.77 16 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 17 2.77 39 2.77 38 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 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 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 42 2.77 31 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 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 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 2.76 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 33 2.77 47 2.78 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 22 2.76 51 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 39 2.77 38 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 19 2.77 37 2.77 40 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 48 2.77 44 2.77 37 2.77 41 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 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 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 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 32 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 2.71 33 2.76 52 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 2.75 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 2.77 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 2.77 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 2.76 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 58 2.78 40 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 66 2.78 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 2.75 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 2.12 61 2.75 64 2.76 63 2.76 41 2.77 45 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 0.662 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 0.552 0.391 0.324- 69 1.30 71 1.49 66 1.81
66 0.453 0.564 0.300- 69 1.02 65 1.81 62 2.12 49 2.71 60 2.78
67 0.250 0.504 0.329- 70 1.01 68 1.59
68 0.103 0.643 0.328- 70 0.99 67 1.59
69 0.440 0.513 0.327- 66 1.02 65 1.30
70 0.150 0.544 0.318- 68 0.99 67 1.01
71 0.611 0.352 0.372- 65 1.49
72 0.324 0.490 0.394-
73 0.470 0.450 0.402-
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)
0.660795030 0.663075420 0.000687420
0.411027150 0.913065750 0.000520330
0.410996810 0.663144590 0.000699070
0.160800540 0.913128430 0.000895400
0.910780210 0.412941750 0.000730340
0.911154870 0.162739150 0.001040280
0.661069000 0.412929770 0.000794540
0.161060480 0.163019660 0.000740690
0.910828730 0.913050360 0.001036300
0.910558770 0.663202760 0.000570710
0.660791650 0.912978330 0.000752230
0.160794880 0.663126780 0.000560180
0.661054450 0.162700170 0.000910450
0.411179730 0.412800400 0.000693620
0.411053690 0.162826600 0.000908350
0.160975840 0.412834830 0.000616860
0.744400230 0.745887420 0.079778820
0.744779290 0.495558440 0.079777070
0.494521440 0.746190690 0.079653160
0.994440130 0.495806760 0.079434430
0.494643990 0.995768420 0.079956250
0.244886040 0.246038480 0.079933580
0.244662650 0.996334290 0.079661950
0.995113360 0.245581770 0.079924900
0.494716210 0.495758230 0.079552640
0.244331750 0.745901100 0.079577380
0.244615890 0.495612560 0.079397280
0.994534900 0.745680380 0.079706290
0.744983850 0.245341350 0.079886770
0.744396900 0.995773140 0.080070930
0.494626760 0.245730740 0.079934730
0.994867800 0.995302500 0.080311030
0.328482460 0.328489770 0.157545130
0.077826000 0.578372080 0.156724730
0.077995060 0.328384040 0.157484380
0.827968930 0.578161550 0.157294020
0.578090960 0.078755040 0.157898070
0.577996900 0.828775730 0.157702750
0.327886030 0.079124190 0.157755810
0.827742510 0.829341320 0.157525370
0.578803720 0.578455500 0.157113430
0.579340950 0.328154530 0.157260620
0.328187990 0.578836450 0.156700180
0.829132490 0.327520710 0.157570390
0.327149860 0.830524770 0.156976350
0.078006150 0.078774850 0.157898970
0.078224980 0.828452660 0.157893780
0.828468280 0.078401860 0.158004810
0.412418720 0.410350070 0.235357780
0.411645980 0.160675390 0.237065990
0.159879910 0.410803600 0.235661840
0.661920640 0.161139790 0.237067010
0.161313330 0.661797450 0.235509100
0.910984340 0.911833040 0.237230930
0.909496890 0.662445450 0.235515990
0.661198910 0.911851930 0.237071720
0.161219040 0.161073250 0.237067410
0.910953410 0.411441680 0.236783740
0.911572990 0.161278950 0.237298600
0.662945350 0.411238340 0.236372820
0.411345020 0.912354610 0.236892000
0.411906890 0.664159810 0.234711510
0.161445680 0.912312930 0.237025200
0.661501560 0.662019020 0.236826530
0.551559640 0.390776940 0.324493070
0.453328440 0.563713980 0.299712910
0.249674360 0.504049380 0.329112850
0.103270950 0.643271080 0.328230520
0.440449110 0.512949760 0.326828300
0.150255090 0.544472380 0.318122030
0.611413880 0.352358880 0.371772560
0.323711220 0.489896740 0.393669410
0.470006510 0.449698870 0.402318760
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)
0.66079503 0.66307542 0.00068742
0.41102715 0.91306575 0.00052033
0.41099681 0.66314459 0.00069907
0.16080054 0.91312843 0.00089540
0.91078021 0.41294175 0.00073034
0.91115487 0.16273915 0.00104028
0.66106900 0.41292977 0.00079454
0.16106048 0.16301966 0.00074069
0.91082873 0.91305036 0.00103630
0.91055877 0.66320276 0.00057071
0.66079165 0.91297833 0.00075223
0.16079488 0.66312678 0.00056018
0.66105445 0.16270017 0.00091045
0.41117973 0.41280040 0.00069362
0.41105369 0.16282660 0.00090835
0.16097584 0.41283483 0.00061686
0.74440023 0.74588742 0.07977882
0.74477929 0.49555844 0.07977707
0.49452144 0.74619069 0.07965316
0.99444013 0.49580676 0.07943443
0.49464399 0.99576842 0.07995625
0.24488604 0.24603848 0.07993358
0.24466265 0.99633429 0.07966195
0.99511336 0.24558177 0.07992490
0.49471621 0.49575823 0.07955264
0.24433175 0.74590110 0.07957738
0.24461589 0.49561256 0.07939728
0.99453490 0.74568038 0.07970629
0.74498385 0.24534135 0.07988677
0.74439690 0.99577314 0.08007093
0.49462676 0.24573074 0.07993473
0.99486780 0.99530250 0.08031103
0.32848246 0.32848977 0.15754513
0.07782600 0.57837208 0.15672473
0.07799506 0.32838404 0.15748438
0.82796893 0.57816155 0.15729402
0.57809096 0.07875504 0.15789807
0.57799690 0.82877573 0.15770275
0.32788603 0.07912419 0.15775581
0.82774251 0.82934132 0.15752537
0.57880372 0.57845550 0.15711343
0.57934095 0.32815453 0.15726062
0.32818799 0.57883645 0.15670018
0.82913249 0.32752071 0.15757039
0.32714986 0.83052477 0.15697635
0.07800615 0.07877485 0.15789897
0.07822498 0.82845266 0.15789378
0.82846828 0.07840186 0.15800481
0.41241872 0.41035007 0.23535778
0.41164598 0.16067539 0.23706599
0.15987991 0.41080360 0.23566184
0.66192064 0.16113979 0.23706701
0.16131333 0.66179745 0.23550910
0.91098434 0.91183304 0.23723093
0.90949689 0.66244545 0.23551599
0.66119891 0.91185193 0.23707172
0.16121904 0.16107325 0.23706741
0.91095341 0.41144168 0.23678374
0.91157299 0.16127895 0.23729860
0.66294535 0.41123834 0.23637282
0.41134502 0.91235461 0.23689200
0.41190689 0.66415981 0.23471151
0.16144568 0.91231293 0.23702520
0.66150156 0.66201902 0.23682653
0.55155964 0.39077694 0.32449307
0.45332844 0.56371398 0.29971291
0.24967436 0.50404938 0.32911285
0.10327095 0.64327108 0.32823052
0.44044911 0.51294976 0.32682830
0.15025509 0.54447238 0.31812203
0.61141388 0.35235888 0.37177256
0.32371122 0.48989674 0.39366941
0.47000651 0.44969887 0.40231876
position of ions in cartesian coordinates (Angst):
11.00189264 6.36654277 0.01997121
9.61855006 8.76683402 0.01511684
8.23278844 6.36720691 0.02030967
6.84466037 8.76743584 0.02601353
12.38684980 3.96487524 0.02121814
11.00401822 1.56254587 0.03022264
9.61826042 3.96476021 0.02308330
2.68935247 1.56523920 0.02151883
15.15971439 8.76668625 0.03010701
13.77170390 6.36776543 0.01658050
12.38717924 8.76599465 0.02185410
5.45872619 6.36703590 0.01627458
8.23096404 1.56217160 0.02645077
6.84704617 3.96351806 0.02015133
5.45993172 1.56338552 0.02638976
4.07325177 3.96384864 0.01792127
12.38787916 7.16166520 2.31776715
11.00439578 4.75812239 2.31771631
9.61917941 7.16457706 2.31411642
13.77373685 4.76050664 2.30776179
11.00405957 9.56090671 2.32292192
4.07892860 2.36234742 2.32226330
8.23567857 9.56633993 2.31437179
12.39409137 2.35796230 2.32201112
8.23307920 4.76004068 2.31119607
6.84374626 7.16179655 2.31191483
5.45943470 4.75864203 2.30668249
15.15994926 7.15967730 2.31565998
9.61959800 2.35565390 2.32090336
13.77307102 9.56095203 2.32625365
6.84607280 2.35939264 2.32229671
16.54740762 9.55643316 2.33322913
5.46281820 3.15400648 4.57706603
4.06902522 5.55326057 4.55323143
2.68510358 3.15299131 4.57530109
12.38461706 5.55123916 4.56977067
6.84581065 0.75616938 4.58731978
11.00246938 7.95752032 4.58164527
4.07386022 0.75971379 4.58318679
13.77450905 7.96295086 4.57649195
9.62377704 5.55406153 4.56452410
8.24220255 3.15078766 4.56880032
6.84733753 5.55771923 4.55251819
11.00810258 3.14470201 4.57779989
8.23104929 7.97431379 4.56054159
1.30153068 0.75635959 4.58734593
5.45975765 7.95441835 4.58719515
9.61976087 0.75277831 4.59042084
6.84719945 3.93999113 6.83771119
5.45457326 1.54273060 6.88733881
4.04984129 3.94434571 6.84654487
8.23191752 1.54718956 6.88736845
5.45710512 6.35427229 6.84210740
15.15469147 8.75499811 6.89213072
13.75573283 6.36049409 6.84230757
12.38545035 8.75517948 6.88750528
2.68032059 1.54655067 6.88738007
12.38045449 3.95047226 6.87913877
11.00055933 1.54852571 6.89409669
9.62968697 3.94851988 6.86720055
9.61813209 8.76000598 6.88228398
8.24850623 6.37695458 6.81893549
6.84729229 8.75960579 6.88615376
11.00386976 6.35639970 6.88038192
8.28133812 3.75205901 9.42730636
8.15092642 5.41252029 8.70738294
5.56228652 4.83964846 9.56152211
4.71089512 6.17639068 9.53588830
7.72672571 4.92510578 9.49515042
4.68411796 5.22777136 9.24221228
8.73196747 3.38318661 10.80088958
6.30467127 4.70376137 11.43704589
7.70379753 4.31780006 11.68833037
--------------------------------------------------------------------------------------------------------
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 : 8992
total energy-change (2. order) : 0.4215616E+04 (-0.2537384E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.085516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741787
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403706.30792647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72903345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00006681
eigenvalues EBANDS = 2481.76238967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.61557178 eV
energy without entropy = 4215.61563859 energy(sigma->0) = 4215.61559405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4318330E+04 (-0.3915450E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.085516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741787
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403706.30792647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72903345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00054514
eigenvalues EBANDS = -1836.56835650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.71456244 eV
energy without entropy = -102.71510758 energy(sigma->0) = -102.71474415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3230020E+03 (-0.3014422E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.085516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741787
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403706.30792647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72903345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01008126
eigenvalues EBANDS = -2159.57993960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.71660942 eV
energy without entropy = -425.72669068 energy(sigma->0) = -425.71996984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8617123E+01 (-0.8505683E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.085516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741787
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403706.30792647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72903345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01003130
eigenvalues EBANDS = -2168.19701293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.33373272 eV
energy without entropy = -434.34376401 energy(sigma->0) = -434.33707648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2990002E+00 (-0.2982089E+00)
number of electron 674.0000009 magnetization 69.8280689
augmentation part 188.0169376 magnetization 54.0713033
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.085516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96882E+01 rms(broyden)= 0.96878E+01
rms(prec ) = 0.97741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741787
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403706.30792647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72903345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01029157
eigenvalues EBANDS = -2168.49627336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63273287 eV
energy without entropy = -434.64302444 energy(sigma->0) = -434.63616339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9669
total energy-change (2. order) : 0.3734274E+02 (-0.1093683E+02)
number of electron 674.0000010 magnetization 68.0058933
augmentation part 200.6428344 magnetization 51.7633315
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.292946 electrons x Angstroem
Tr[quadrupol] -14378.904072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048906 eV
added-field ion interaction 14.743598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81675E+01 rms(broyden)= 0.81662E+01
rms(prec ) = 0.92067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.34699499
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -402798.52314424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47052786
PAW double counting = 51796.64398168 -50088.85366813
entropy T*S EENTRO = 0.00727137
eigenvalues EBANDS = -2969.30475803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.28999414 eV
energy without entropy = -397.29726551 energy(sigma->0) = -397.29241793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.4563747E+03 (-0.4257152E+02)
number of electron 674.0000008 magnetization 66.7699027
augmentation part 181.3398683 magnetization 49.2701210
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.265062 electrons x Angstroem
Tr[quadrupol] -14392.084130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.544123 eV
added-field ion interaction -277.930188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15286E+02 rms(broyden)= 0.15286E+02
rms(prec ) = 0.21243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
0.8195 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1074.17799230
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403638.58139434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32406678
PAW double counting = 54302.73942411 -52614.27105359
entropy T*S EENTRO = -0.00324424
eigenvalues EBANDS = -2261.97331560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -853.66472420 eV
energy without entropy = -853.66147996 energy(sigma->0) = -853.66364278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) : 0.3755107E+03 (-0.9377360E+01)
number of electron 674.0000009 magnetization 63.1475424
augmentation part 194.0759832 magnetization 51.8167923
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.095766 electrons x Angstroem
Tr[quadrupol] -14400.264602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 2.806412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86752E+01 rms(broyden)= 0.86749E+01
rms(prec ) = 0.97785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
1.2257 0.2929 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45844764
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403582.98990909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23455177
PAW double counting = 55788.28673025 -54119.80339275
entropy T*S EENTRO = -0.00187986
eigenvalues EBANDS = -2202.26141697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.15406865 eV
energy without entropy = -478.15218878 energy(sigma->0) = -478.15344202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.3019415E+02 (-0.7027942E+01)
number of electron 674.0000009 magnetization 59.4891385
augmentation part 199.1485273 magnetization 47.3726557
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.654889 electrons x Angstroem
Tr[quadrupol] -14376.348024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080120 eV
added-field ion interaction -68.246520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74465E+01 rms(broyden)= 0.74464E+01
rms(prec ) = 0.10361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
1.9106 0.6120 0.2911 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.32566379
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -402852.32554267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94718373
PAW double counting = 59326.51745859 -57696.29444819
entropy T*S EENTRO = -0.00997449
eigenvalues EBANDS = -2800.04306460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.95992348 eV
energy without entropy = -447.94994899 energy(sigma->0) = -447.95659865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.7425717E+02 (-0.3807027E+01)
number of electron 674.0000009 magnetization 58.1429053
augmentation part 199.6181301 magnetization 44.0202470
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.031739 electrons x Angstroem
Tr[quadrupol] -14409.915041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120764 eV
added-field ion interaction -83.787574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32402E+01 rms(broyden)= 0.32397E+01
rms(prec ) = 0.39436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.9050 0.5719 0.5719 0.2714 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.74396543
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403622.65615621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00153844
PAW double counting = 61536.29178459 -59912.82131621
entropy T*S EENTRO = -0.04498280
eigenvalues EBANDS = -1939.14038928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.70275569 eV
energy without entropy = -373.65777289 energy(sigma->0) = -373.68776142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.6778224E+01 (-0.1775569E+01)
number of electron 674.0000010 magnetization 56.7043515
augmentation part 200.2738764 magnetization 39.8115294
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.621418 electrons x Angstroem
Tr[quadrupol] -14408.114537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076912 eV
added-field ion interaction -71.703937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26901E+01 rms(broyden)= 0.26898E+01
rms(prec ) = 0.28428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.0094 0.6495 0.6495 0.1107 0.3363 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.87145512
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403534.40461523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.72220634
PAW double counting = 61471.33773844 -59848.11883197
entropy T*S EENTRO = -0.01530896
eigenvalues EBANDS = -2033.23997598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.92453189 eV
energy without entropy = -366.90922293 energy(sigma->0) = -366.91942890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.1813677E+01 (-0.6501869E+00)
number of electron 674.0000010 magnetization 55.4699193
augmentation part 201.4229844 magnetization 39.0894584
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.211465 electrons x Angstroem
Tr[quadrupol] -14404.493946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction -7.458817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23668E+01 rms(broyden)= 0.23664E+01
rms(prec ) = 0.30162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
2.1483 0.5834 0.5834 0.5320 0.1106 0.2891 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.19217828
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403388.40829321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57168563
PAW double counting = 61608.17618896 -59988.69023132
entropy T*S EENTRO = 0.01788561
eigenvalues EBANDS = -2239.52042358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.73820926 eV
energy without entropy = -368.75609488 energy(sigma->0) = -368.74417113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.8185017E+00 (-0.3749179E+00)
number of electron 674.0000010 magnetization 54.1888861
augmentation part 201.2203855 magnetization 38.3614289
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.248008 electrons x Angstroem
Tr[quadrupol] -14400.036069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001799 eV
added-field ion interaction 17.627304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15488E+01 rms(broyden)= 0.15487E+01
rms(prec ) = 0.17694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.0887 0.6926 0.6926 0.4907 0.4907 0.1106 0.2806 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.27780799
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403312.38031156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74504283
PAW double counting = 61844.61185207 -60228.23180730
entropy T*S EENTRO = -0.01085571
eigenvalues EBANDS = -2335.49123966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.55671098 eV
energy without entropy = -369.54585527 energy(sigma->0) = -369.55309241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.2890775E+01 (-0.1600526E+00)
number of electron 674.0000010 magnetization 52.8922032
augmentation part 200.8802050 magnetization 36.9252526
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.321638 electrons x Angstroem
Tr[quadrupol] -14397.042509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003026 eV
added-field ion interaction 15.183428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.12429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.0341 0.8327 0.8327 0.5095 0.5095 0.1106 0.4514 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.83270537
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403275.83067182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86754952
PAW double counting = 61571.97284717 -59952.64202543
entropy T*S EENTRO = -0.00321327
eigenvalues EBANDS = -2372.56747781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.44748590 eV
energy without entropy = -372.44427263 energy(sigma->0) = -372.44641481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.4042523E+01 (-0.1328049E+00)
number of electron 674.0000010 magnetization 49.2304974
augmentation part 200.7131865 magnetization 33.9130663
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.386009 electrons x Angstroem
Tr[quadrupol] -14395.015469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004359 eV
added-field ion interaction 11.311932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13159E+01 rms(broyden)= 0.13159E+01
rms(prec ) = 0.14048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
1.8970 1.1421 1.1421 0.5766 0.5766 0.6207 0.1106 0.2846 0.2846 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.95987651
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403251.32163924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06999843
PAW double counting = 61427.84978257 -59807.24491385
entropy T*S EENTRO = -0.01020964
eigenvalues EBANDS = -2395.71570356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49000842 eV
energy without entropy = -376.47979878 energy(sigma->0) = -376.48660521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.8228216E+01 (-0.2717803E+00)
number of electron 674.0000010 magnetization 47.5236643
augmentation part 200.5115028 magnetization 32.1021599
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.526809 electrons x Angstroem
Tr[quadrupol] -14391.008610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008119 eV
added-field ion interaction 28.012450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11224E+01 rms(broyden)= 0.11223E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.7018 1.4538 1.0093 0.8662 0.6148 0.6148 0.1106 0.3999 0.2812 0.2812
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.65663470
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403188.29338947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.10713938
PAW double counting = 61278.41095991 -59657.17034991
entropy T*S EENTRO = -0.01432599
eigenvalues EBANDS = -2478.33769346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.71822447 eV
energy without entropy = -384.70389848 energy(sigma->0) = -384.71344914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.2227490E+01 (-0.9577056E-01)
number of electron 674.0000010 magnetization 46.3642038
augmentation part 200.3576268 magnetization 31.5250896
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.424862 electrons x Angstroem
Tr[quadrupol] -14391.604590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005281 eV
added-field ion interaction 27.662072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10717E+01 rms(broyden)= 0.10717E+01
rms(prec ) = 0.12988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.7015 1.7015 0.9004 0.9004 0.6541 0.6541 0.1106 0.3698 0.3698 0.2855
0.2855 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.30909468
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403209.12818512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13705217
PAW double counting = 61237.90860342 -59616.13210876
entropy T*S EENTRO = -0.01452982
eigenvalues EBANDS = -2458.94844107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.94571414 eV
energy without entropy = -386.93118432 energy(sigma->0) = -386.94087087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.1797054E+01 (-0.4881490E-01)
number of electron 674.0000010 magnetization 44.2976062
augmentation part 200.2301767 magnetization 29.9306967
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.368699 electrons x Angstroem
Tr[quadrupol] -14392.700197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003977 eV
added-field ion interaction 24.005354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85651E+00 rms(broyden)= 0.85650E+00
rms(prec ) = 0.10155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.8931 1.8931 0.9324 0.9324 0.6809 0.6809 0.5082 0.5082 0.1106 0.2833
0.2833 0.2380 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.65368042
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403237.66246189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.76738049
PAW double counting = 61194.63519019 -59572.30384872
entropy T*S EENTRO = -0.01343745
eigenvalues EBANDS = -2427.74207193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74276852 eV
energy without entropy = -388.72933107 energy(sigma->0) = -388.73828937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.3206023E+01 (-0.6436795E-01)
number of electron 674.0000010 magnetization 42.6460261
augmentation part 200.1817057 magnetization 29.0686731
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.360971 electrons x Angstroem
Tr[quadrupol] -14393.829568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003812 eV
added-field ion interaction 23.502226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68238E+00 rms(broyden)= 0.68237E+00
rms(prec ) = 0.75690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.0147 2.0147 0.9436 0.9436 0.6361 0.6361 0.5844 0.5844 0.1106 0.3587
0.2839 0.2839 0.2193 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.15071774
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403262.55830645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26140901
PAW double counting = 61126.70349090 -59504.06134644
entropy T*S EENTRO = -0.01349048
eigenvalues EBANDS = -2403.35406595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.94879131 eV
energy without entropy = -391.93530083 energy(sigma->0) = -391.94429449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.2076129E+01 (-0.3253048E-01)
number of electron 674.0000010 magnetization 38.8352177
augmentation part 200.1944283 magnetization 25.7586817
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.369405 electrons x Angstroem
Tr[quadrupol] -14394.138872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003992 eV
added-field ion interaction 24.051317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59512E+00 rms(broyden)= 0.59511E+00
rms(prec ) = 0.64135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
2.3349 2.3349 1.1225 1.1225 0.6185 0.6185 0.7086 0.7086 0.4970 0.1106
0.2823 0.2823 0.2845 0.2055 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.69962835
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403267.15454320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.65637840
PAW double counting = 61075.46204011 -59452.77012935
entropy T*S EENTRO = -0.01666859
eigenvalues EBANDS = -2399.82442662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02492053 eV
energy without entropy = -394.00825194 energy(sigma->0) = -394.01936433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12317
total energy-change (2. order) :-0.4043238E+01 (-0.1118944E+00)
number of electron 674.0000010 magnetization 34.4589120
augmentation part 200.2229316 magnetization 22.7554782
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.326353 electrons x Angstroem
Tr[quadrupol] -14394.680071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003116 eV
added-field ion interaction 19.300870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55686E+00 rms(broyden)= 0.55685E+00
rms(prec ) = 0.57869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
2.9336 2.4656 1.3152 1.3152 0.6363 0.6363 0.7117 0.7117 0.4726 0.4726
0.1106 0.2821 0.2821 0.2590 0.2047 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.95005805
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403279.57851118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69118088
PAW double counting = 60966.76910439 -59343.72234155
entropy T*S EENTRO = -0.01356280
eigenvalues EBANDS = -2384.08688653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.06815838 eV
energy without entropy = -398.05459558 energy(sigma->0) = -398.06363745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12528
total energy-change (2. order) :-0.4201341E+01 (-0.1267769E+00)
number of electron 674.0000010 magnetization 30.6608877
augmentation part 200.1485175 magnetization 20.3061243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.235692 electrons x Angstroem
Tr[quadrupol] -14395.409468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction 13.235880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52443E+00 rms(broyden)= 0.52442E+00
rms(prec ) = 0.54695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
3.9342 2.2425 1.4473 1.4473 0.7539 0.7539 0.6391 0.6391 0.5127 0.5127
0.1106 0.3153 0.2863 0.2863 0.2566 0.2035 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88655813
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403295.54379485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58872300
PAW double counting = 60879.18900848 -59255.66143865
entropy T*S EENTRO = -0.01142088
eigenvalues EBANDS = -2363.63993451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.26949892 eV
energy without entropy = -402.25807804 energy(sigma->0) = -402.26569196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12183
total energy-change (2. order) :-0.3427878E+01 (-0.9268842E-01)
number of electron 674.0000010 magnetization 26.9910268
augmentation part 200.0052102 magnetization 17.9747131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.119057 electrons x Angstroem
Tr[quadrupol] -14396.679007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction 5.975483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49545E+00 rms(broyden)= 0.49544E+00
rms(prec ) = 0.51921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
4.5868 2.2012 1.5322 1.5322 0.8088 0.8088 0.6231 0.6231 0.5284 0.5284
0.4257 0.1106 0.2825 0.2825 0.2889 0.2405 0.2048 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62737177
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403319.66331765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99770803
PAW double counting = 60840.76868604 -59216.87085648
entropy T*S EENTRO = -0.01468684
eigenvalues EBANDS = -2333.46508220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.69737697 eV
energy without entropy = -405.68269013 energy(sigma->0) = -405.69248136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) :-0.2707419E+01 (-0.7799391E-01)
number of electron 674.0000010 magnetization 22.7306028
augmentation part 199.9025131 magnetization 15.2957506
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.025786 electrons x Angstroem
Tr[quadrupol] -14398.153739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.217287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50486E+00 rms(broyden)= 0.50485E+00
rms(prec ) = 0.53021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
5.0858 2.2269 1.6272 1.6272 0.8764 0.8764 0.6238 0.6238 0.5839 0.5839
0.4640 0.1106 0.3193 0.2814 0.2814 0.2528 0.2053 0.2015 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43499694
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403341.61793608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87085164
PAW double counting = 60811.39637160 -59187.33605296
entropy T*S EENTRO = -0.02315395
eigenvalues EBANDS = -2305.05267397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40479642 eV
energy without entropy = -408.38164247 energy(sigma->0) = -408.39707843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12385
total energy-change (2. order) :-0.1870325E+01 (-0.7909249E-01)
number of electron 674.0000010 magnetization 21.8150565
augmentation part 199.8653729 magnetization 16.3436536
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.218816 electrons x Angstroem
Tr[quadrupol] -14399.961469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -9.023831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51608E+00 rms(broyden)= 0.51606E+00
rms(prec ) = 0.54127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
5.0410 2.2022 1.6069 1.6069 0.8726 0.8726 0.6240 0.6240 0.5870 0.5870
0.4712 0.1106 0.3191 0.2819 0.2819 0.2541 0.2046 0.2023 0.1800 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62707197
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403361.67378668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40259007
PAW double counting = 60777.74642152 -59153.66263708
entropy T*S EENTRO = -0.02873856
eigenvalues EBANDS = -2277.60884291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27512131 eV
energy without entropy = -410.24638274 energy(sigma->0) = -410.26554179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.2758224E+00 (-0.4627190E-02)
number of electron 674.0000010 magnetization 24.0327524
augmentation part 199.8631420 magnetization 19.0467467
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.232583 electrons x Angstroem
Tr[quadrupol] -14399.979864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction -17.224946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50935E+00 rms(broyden)= 0.50935E+00
rms(prec ) = 0.52716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
5.2278 2.1363 1.6161 1.6161 1.3069 0.9273 0.9273 0.6273 0.6273 0.6404
0.6404 0.4832 0.1106 0.3458 0.2819 0.2819 0.2687 0.2513 0.2033 0.2033
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.42577512
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403365.91856875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17343925
PAW double counting = 60765.68622962 -59141.55499860
entropy T*S EENTRO = -0.02791749
eigenvalues EBANDS = -2265.25770323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55094371 eV
energy without entropy = -410.52302622 energy(sigma->0) = -410.54163788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) : 0.4198377E+00 (-0.8823958E-02)
number of electron 674.0000010 magnetization 26.8070953
augmentation part 199.9339503 magnetization 20.4201084
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.167492 electrons x Angstroem
Tr[quadrupol] -14399.317957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction -8.906199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46721E+00 rms(broyden)= 0.46720E+00
rms(prec ) = 0.48460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
5.8158 3.0744 2.0729 1.6341 1.6341 0.9844 0.9844 0.6298 0.6298 0.6623
0.6623 0.4811 0.4811 0.1106 0.3338 0.2827 0.2827 0.2756 0.2505 0.2033
0.2033 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74528385
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403353.45612446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57088816
PAW double counting = 60808.60999678 -59184.75944553
entropy T*S EENTRO = -0.02873329
eigenvalues EBANDS = -2285.73577185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13110598 eV
energy without entropy = -410.10237269 energy(sigma->0) = -410.12152822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) : 0.9071920E-01 (-0.1366539E-01)
number of electron 674.0000010 magnetization 30.6911866
augmentation part 199.9521662 magnetization 22.5831134
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.138647 electrons x Angstroem
Tr[quadrupol] -14398.818773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -6.131372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43722E+00 rms(broyden)= 0.43721E+00
rms(prec ) = 0.44625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
5.9862 4.9922 1.9899 1.6784 1.6784 1.0251 1.0251 0.6318 0.6318 0.6655
0.6655 0.5283 0.5283 0.1106 0.3584 0.2825 0.2825 0.2942 0.2569 0.2392
0.2031 0.2031 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52036919
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403350.86135891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86554693
PAW double counting = 60850.61141881 -59226.88585230
entropy T*S EENTRO = -0.01139901
eigenvalues EBANDS = -2291.20191185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04038678 eV
energy without entropy = -410.02898776 energy(sigma->0) = -410.03658711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) : 0.2798289E+00 (-0.1408975E-01)
number of electron 674.0000010 magnetization 31.5135345
augmentation part 199.9014156 magnetization 21.9590452
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093281 electrons x Angstroem
Tr[quadrupol] -14398.107346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -3.568529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53837E+00 rms(broyden)= 0.53835E+00
rms(prec ) = 0.54612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
5.9700 5.0530 1.9895 1.6793 1.6793 1.0258 1.0258 0.6319 0.6319 0.6653
0.6653 0.5278 0.5278 0.1106 0.3588 0.2825 0.2825 0.2944 0.2569 0.2392
0.2031 0.2031 0.1770 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08352049
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403346.30669972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44984985
PAW double counting = 60905.97277412 -59282.40314692
entropy T*S EENTRO = -0.01171693
eigenvalues EBANDS = -2298.46793919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76055793 eV
energy without entropy = -409.74884100 energy(sigma->0) = -409.75665228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.1612814E+00 (-0.1407856E-02)
number of electron 674.0000010 magnetization 25.0471573
augmentation part 199.9242082 magnetization 15.3383650
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.071902 electrons x Angstroem
Tr[quadrupol] -14397.863574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -2.750664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55954E+00 rms(broyden)= 0.55954E+00
rms(prec ) = 0.56514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
7.2670 2.3557 1.9595 1.7389 1.7389 1.0188 1.0168 1.0168 0.6307 0.6307
0.6947 0.6947 0.5954 0.5105 0.1106 0.3728 0.3014 0.2837 0.2837 0.2650
0.2462 0.1768 0.2030 0.2030 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90148793
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403343.37270867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64874516
PAW double counting = 60914.15139391 -59290.59457850
entropy T*S EENTRO = -0.01108443
eigenvalues EBANDS = -2302.24533230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59927653 eV
energy without entropy = -409.58819210 energy(sigma->0) = -409.59558172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14538
total energy-change (2. order) :-0.1200602E+01 (-0.4102951E-01)
number of electron 674.0000010 magnetization 19.3599296
augmentation part 199.9525165 magnetization 11.7378330
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.198596 electrons x Angstroem
Tr[quadrupol] -14399.271644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction -14.707836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46832E+00 rms(broyden)= 0.46831E+00
rms(prec ) = 0.47516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
10.8799 2.0033 2.0033 2.0328 1.8281 1.8281 1.0411 1.0411 0.7717 0.7717
0.6285 0.6285 0.5744 0.5744 0.4841 0.1106 0.3609 0.2833 0.2833 0.3004
0.2594 0.2483 0.2033 0.2033 0.1768 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94331375
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403355.58015896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31505983
PAW double counting = 60865.23136131 -59241.68857860
entropy T*S EENTRO = -0.01407781
eigenvalues EBANDS = -2277.92959795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79987806 eV
energy without entropy = -410.78580025 energy(sigma->0) = -410.79518545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14747
total energy-change (2. order) :-0.8821724E+00 (-0.3444046E-01)
number of electron 674.0000010 magnetization 13.3347844
augmentation part 199.9164833 magnetization 8.3846838
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.389467 electrons x Angstroem
Tr[quadrupol] -14401.729527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004438 eV
added-field ion interaction -16.061366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55894E+00 rms(broyden)= 0.55892E+00
rms(prec ) = 0.57540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
13.4684 2.0605 2.0605 2.0566 1.8821 1.8821 1.0445 1.0445 0.7876 0.7876
0.6273 0.6273 0.5745 0.5745 0.4666 0.1106 0.3459 0.3459 0.3047 0.2841
0.2841 0.2607 0.2452 0.2032 0.2032 0.1769 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.58649986
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403368.26094837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36574723
PAW double counting = 60840.14824114 -59216.67344942
entropy T*S EENTRO = -0.02924704
eigenvalues EBANDS = -2263.74169420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68205045 eV
energy without entropy = -411.65280341 energy(sigma->0) = -411.67230144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14111
total energy-change (2. order) :-0.1000015E+01 (-0.2486782E-01)
number of electron 674.0000010 magnetization 8.8806581
augmentation part 199.9027239 magnetization 6.5903681
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.529066 electrons x Angstroem
Tr[quadrupol] -14403.952504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008189 eV
added-field ion interaction -13.925670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57066E+00 rms(broyden)= 0.57065E+00
rms(prec ) = 0.58042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
15.1731 2.0688 2.0688 2.0475 1.8930 1.8930 1.0445 1.0445 0.7794 0.7794
0.6251 0.6251 0.5549 0.5549 0.4479 0.4479 0.4024 0.1106 0.3087 0.2839
0.2839 0.2635 0.2449 0.2232 0.2033 0.2033 0.1768 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71844514
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403377.21700073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25723014
PAW double counting = 60807.38736818 -59183.98964138
entropy T*S EENTRO = -0.00354045
eigenvalues EBANDS = -2256.75772719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68206593 eV
energy without entropy = -412.67852549 energy(sigma->0) = -412.68088578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12323
total energy-change (2. order) :-0.6251944E+00 (-0.8397802E-02)
number of electron 674.0000010 magnetization 6.7213834
augmentation part 199.9356744 magnetization 5.4862114
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.530801 electrons x Angstroem
Tr[quadrupol] -14404.375343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008243 eV
added-field ion interaction -29.808459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43984E+00 rms(broyden)= 0.43983E+00
rms(prec ) = 0.44632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
15.6098 2.0728 2.0728 2.0323 1.8915 1.8915 1.0457 1.0457 0.7741 0.7741
0.6238 0.6238 0.5486 0.5486 0.4450 0.4141 0.4141 0.1106 0.3141 0.2839
0.2839 0.2656 0.2438 0.2035 0.2035 0.2116 0.1771 0.1784 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.83560242
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403377.75102358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54189356
PAW double counting = 60782.80589946 -59159.51981023
entropy T*S EENTRO = 0.01716616
eigenvalues EBANDS = -2240.15978850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30726035 eV
energy without entropy = -413.32442651 energy(sigma->0) = -413.31298240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.9892115E-01 (-0.2076102E-02)
number of electron 674.0000010 magnetization 6.5624793
augmentation part 199.9631401 magnetization 5.5224523
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.522092 electrons x Angstroem
Tr[quadrupol] -14404.351711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007974 eV
added-field ion interaction -37.107979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34690E+00 rms(broyden)= 0.34690E+00
rms(prec ) = 0.36156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
15.5727 2.1069 2.1069 2.0110 1.9027 1.9027 1.0492 1.0492 0.7694 0.7694
0.6254 0.6254 0.5736 0.5736 0.4077 0.4077 0.4785 0.1106 0.3452 0.3452
0.3093 0.2840 0.2840 0.2617 0.2458 0.2031 0.2031 0.1970 0.1767 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.53635046
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403375.46023893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37922058
PAW double counting = 60776.52627061 -59153.38060585
entropy T*S EENTRO = 0.01681703
eigenvalues EBANDS = -2234.94679577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40618150 eV
energy without entropy = -413.42299853 energy(sigma->0) = -413.41178717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.4283637E-01 (-0.4415191E-03)
number of electron 674.0000010 magnetization 6.0574438
augmentation part 199.9744151 magnetization 5.0458231
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.519807 electrons x Angstroem
Tr[quadrupol] -14404.127005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007905 eV
added-field ion interaction -40.047416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32804E+00 rms(broyden)= 0.32804E+00
rms(prec ) = 0.34163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
16.7541 2.3666 2.3666 1.9864 1.9864 1.8843 1.0843 1.0843 0.8520 0.8520
0.7678 0.7678 0.6287 0.6287 0.6148 0.6148 0.4874 0.4874 0.1106 0.3650
0.3063 0.2832 0.2832 0.2742 0.2556 0.2454 0.2032 0.2032 0.1908 0.1768
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.59698241
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403373.32791993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38678948
PAW double counting = 60782.16921574 -59159.12671326
entropy T*S EENTRO = 0.01604362
eigenvalues EBANDS = -2234.00054355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36334513 eV
energy without entropy = -413.37938875 energy(sigma->0) = -413.36869300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12882
total energy-change (2. order) :-0.1565559E+00 (-0.3223310E-02)
number of electron 674.0000010 magnetization 3.6033469
augmentation part 200.0046931 magnetization 2.6801231
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.552799 electrons x Angstroem
Tr[quadrupol] -14403.646148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008940 eV
added-field ion interaction -44.238581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25987E+00 rms(broyden)= 0.25987E+00
rms(prec ) = 0.26584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
19.7291 2.1473 2.1473 2.0251 2.0251 1.6899 1.2538 1.2538 0.9495 0.9495
0.7908 0.7908 0.6279 0.6279 0.6641 0.6641 0.5313 0.5053 0.1106 0.3958
0.3470 0.3031 0.2834 0.2834 0.2659 0.2536 0.2429 0.2032 0.2032 0.1910
0.1769 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.40478300
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403358.73264290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04108484
PAW double counting = 60810.61302881 -59188.01696495
entropy T*S EENTRO = 0.01365211
eigenvalues EBANDS = -2243.76564229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51990101 eV
energy without entropy = -413.53355312 energy(sigma->0) = -413.52445171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12864
total energy-change (2. order) :-0.2322290E+00 (-0.2931528E-02)
number of electron 674.0000010 magnetization 2.4460063
augmentation part 200.0505161 magnetization 1.8969641
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.585796 electrons x Angstroem
Tr[quadrupol] -14403.824304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010039 eV
added-field ion interaction -45.131348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16874E+00 rms(broyden)= 0.16873E+00
rms(prec ) = 0.18056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
21.4875 2.2665 2.2665 1.7910 1.7910 1.6622 1.6622 1.4059 0.9465 0.9465
0.8091 0.8091 0.6300 0.6300 0.6696 0.6696 0.6158 0.4799 0.4799 0.1106
0.3619 0.3197 0.2830 0.2830 0.2968 0.2598 0.2495 0.2434 0.2032 0.2032
0.1909 0.1769 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.51091660
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403342.28920302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59731951
PAW double counting = 60817.32749549 -59195.05589223
entropy T*S EENTRO = 0.00383831
eigenvalues EBANDS = -2258.76940501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75212999 eV
energy without entropy = -413.75596830 energy(sigma->0) = -413.75340943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) : 0.3641707E-02 (-0.1019485E-02)
number of electron 674.0000010 magnetization 2.1659257
augmentation part 200.0660871 magnetization 1.8651654
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.580214 electrons x Angstroem
Tr[quadrupol] -14403.844943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009849 eV
added-field ion interaction -42.970192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16088E+00 rms(broyden)= 0.16088E+00
rms(prec ) = 0.18679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
21.8774 2.4725 2.4725 1.8344 1.8344 1.6352 1.6352 1.3107 0.9837 0.9837
0.8014 0.8014 0.6314 0.6314 0.6633 0.6633 0.6366 0.4980 0.4980 0.1106
0.3761 0.3475 0.2836 0.2836 0.2992 0.2855 0.2620 0.2446 0.2415 0.2032
0.2032 0.1912 0.1769 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.67226249
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403331.36206438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49164791
PAW double counting = 60818.43774174 -59196.28840347
entropy T*S EENTRO = 0.00137188
eigenvalues EBANDS = -2271.62384482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74848828 eV
energy without entropy = -413.74986016 energy(sigma->0) = -413.74894558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) : 0.4621199E-03 (-0.5275143E-03)
number of electron 674.0000010 magnetization 2.0364865
augmentation part 200.0734602 magnetization 1.7988459
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.557651 electrons x Angstroem
Tr[quadrupol] -14403.549967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009098 eV
added-field ion interaction -39.635350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13852E+00 rms(broyden)= 0.13851E+00
rms(prec ) = 0.16497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
22.2011 2.6227 2.6227 1.8497 1.8497 1.6433 1.6433 1.2784 1.0277 1.0277
0.7984 0.7984 0.6870 0.6870 0.6319 0.6319 0.6082 0.5531 0.5531 0.4355
0.1106 0.3617 0.3419 0.3018 0.2834 0.2834 0.2627 0.2492 0.2448 0.2032
0.2032 0.2141 0.1909 0.1769 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.00785636
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403319.09318110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39794177
PAW double counting = 60823.86347255 -59201.82339461
entropy T*S EENTRO = 0.00033104
eigenvalues EBANDS = -2287.02385254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74802616 eV
energy without entropy = -413.74835720 energy(sigma->0) = -413.74813651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.1009135E+00 (-0.4532608E-03)
number of electron 674.0000010 magnetization 1.7056986
augmentation part 200.0790945 magnetization 1.4895300
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.533222 electrons x Angstroem
Tr[quadrupol] -14403.169679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008318 eV
added-field ion interaction -36.308148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11028E+00 rms(broyden)= 0.11028E+00
rms(prec ) = 0.12922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
22.6785 2.7680 2.7680 1.8400 1.8400 1.6825 1.6825 1.2735 1.1063 1.1063
0.7993 0.7993 0.7722 0.7722 0.6289 0.6289 0.6148 0.6148 0.5344 0.4763
0.4048 0.1106 0.3580 0.3033 0.2833 0.2833 0.2786 0.2561 0.2479 0.2429
0.2032 0.2032 0.1910 0.1768 0.1674 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.33583795
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403306.25108339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21343269
PAW double counting = 60827.93533527 -59205.97726160
entropy T*S EENTRO = -0.00003620
eigenvalues EBANDS = -2303.02796473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84893963 eV
energy without entropy = -413.84890344 energy(sigma->0) = -413.84892757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.1570084E+00 (-0.7234661E-03)
number of electron 674.0000010 magnetization 1.5893898
augmentation part 200.0878987 magnetization 1.4318331
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.489534 electrons x Angstroem
Tr[quadrupol] -14402.348434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007011 eV
added-field ion interaction -33.333321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74900E-01 rms(broyden)= 0.74898E-01
rms(prec ) = 0.85298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
22.8191 2.8017 2.8017 1.6871 1.6871 1.7931 1.7931 1.3778 1.1605 1.1605
0.8001 0.8001 0.8018 0.8018 0.6284 0.6284 0.5699 0.5699 0.5532 0.5036
0.5036 0.1106 0.3664 0.3304 0.2832 0.2832 0.3018 0.2810 0.2594 0.2457
0.2405 0.2032 0.2032 0.1911 0.1769 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.31197194
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403284.37037838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93128982
PAW double counting = 60829.45279930 -59207.57435598
entropy T*S EENTRO = -0.00115935
eigenvalues EBANDS = -2327.67891578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00594807 eV
energy without entropy = -414.00478871 energy(sigma->0) = -414.00556161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.1114107E+00 (-0.3495047E-03)
number of electron 674.0000010 magnetization 1.5025290
augmentation part 200.0902066 magnetization 1.3623147
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.462967 electrons x Angstroem
Tr[quadrupol] -14401.721529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006271 eV
added-field ion interaction -30.142992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62621E-01 rms(broyden)= 0.62620E-01
rms(prec ) = 0.67385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
23.0427 2.9107 2.9107 1.7092 1.7092 1.8469 1.5656 1.5656 1.2029 1.2029
0.8305 0.8305 0.8027 0.8027 0.6296 0.6296 0.6667 0.6667 0.6870 0.5298
0.5298 0.4258 0.1106 0.3613 0.3311 0.3015 0.2833 0.2833 0.2667 0.2543
0.2471 0.2401 0.2032 0.2032 0.1910 0.1769 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.50304147
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403267.84114107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73894982
PAW double counting = 60828.41591566 -59206.55106549
entropy T*S EENTRO = -0.00124542
eigenvalues EBANDS = -2347.30461407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11735874 eV
energy without entropy = -414.11611332 energy(sigma->0) = -414.11694360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.9698759E-01 (-0.4415763E-03)
number of electron 674.0000010 magnetization 1.2194863
augmentation part 200.0978438 magnetization 1.0806654
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.416669 electrons x Angstroem
Tr[quadrupol] -14400.798770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005079 eV
added-field ion interaction -25.885452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56252E-01 rms(broyden)= 0.56251E-01
rms(prec ) = 0.58895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
23.4183 3.1182 3.1182 2.2190 1.7579 1.7579 1.5561 1.5561 1.1649 1.1649
0.8219 0.8219 0.9236 0.8561 0.8561 0.7311 0.7311 0.6294 0.6294 0.5373
0.5373 0.4789 0.1106 0.3731 0.3561 0.2832 0.2832 0.3100 0.2964 0.2643
0.2565 0.2462 0.2396 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76177234
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403245.90439044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56010399
PAW double counting = 60826.72676901 -59204.86652140
entropy T*S EENTRO = -0.00139654
eigenvalues EBANDS = -2373.41348366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21434633 eV
energy without entropy = -414.21294979 energy(sigma->0) = -414.21388082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12425
total energy-change (2. order) :-0.1031506E+00 (-0.8329081E-03)
number of electron 674.0000010 magnetization 0.7686940
augmentation part 200.1153101 magnetization 0.6515459
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.333264 electrons x Angstroem
Tr[quadrupol] -14399.257232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003249 eV
added-field ion interaction -19.709622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46767E-01 rms(broyden)= 0.46764E-01
rms(prec ) = 0.48052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
23.6472 4.3001 2.5454 2.5454 1.7695 1.7695 1.7073 1.7073 1.1549 1.1549
1.1069 0.8137 0.8137 0.8627 0.8627 0.7187 0.7187 0.6293 0.6293 0.5809
0.5809 0.5139 0.4360 0.1106 0.3603 0.3430 0.2833 0.2833 0.3024 0.2871
0.2624 0.2547 0.2460 0.2394 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.93943239
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403211.19386644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.34534449
PAW double counting = 60823.89003160 -59202.05351815
entropy T*S EENTRO = -0.00146766
eigenvalues EBANDS = -2414.16625353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31749693 eV
energy without entropy = -414.31602928 energy(sigma->0) = -414.31700771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.9778616E-01 (-0.8397847E-03)
number of electron 674.0000010 magnetization 0.4215234
augmentation part 200.1274205 magnetization 0.3524564
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.242644 electrons x Angstroem
Tr[quadrupol] -14397.961958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001722 eV
added-field ion interaction -8.558566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40069E-01 rms(broyden)= 0.40065E-01
rms(prec ) = 0.42514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
23.6572 6.5588 2.4086 2.4086 1.7668 1.7668 1.8023 1.5598 1.5598 1.1897
0.8150 0.8150 0.9413 0.9413 0.8609 0.8609 0.6294 0.6294 0.6836 0.6836
0.5450 0.5450 0.4870 0.1106 0.3691 0.3647 0.3182 0.3020 0.2833 0.2833
0.2751 0.2609 0.2506 0.2460 0.2395 0.2032 0.2032 0.1910 0.1769 0.1675
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09201521
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.50802382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.15239416
PAW double counting = 60823.91916812 -59202.10752664
entropy T*S EENTRO = -0.00198961
eigenvalues EBANDS = -2458.88412087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41528310 eV
energy without entropy = -414.41329348 energy(sigma->0) = -414.41461989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.1172161E+00 (-0.7469254E-03)
number of electron 674.0000010 magnetization 0.1976255
augmentation part 200.1286488 magnetization 0.1637287
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.207205 electrons x Angstroem
Tr[quadrupol] -14396.237173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction -14.108964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57493E-01 rms(broyden)= 0.57491E-01
rms(prec ) = 0.72401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
23.7898 7.6283 2.5688 2.5688 2.0665 1.7662 1.7662 1.6238 1.6238 1.0609
0.9772 0.9772 0.8164 0.8164 0.8218 0.8218 0.6294 0.6294 0.6402 0.6402
0.6258 0.6258 0.4794 0.4794 0.1106 0.3675 0.3569 0.3132 0.2833 0.2833
0.3003 0.2712 0.2570 0.2499 0.2458 0.2393 0.2032 0.2032 0.1910 0.1769
0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54208368
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403152.07526435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.97853564
PAW double counting = 60829.54844984 -59207.75455847
entropy T*S EENTRO = -0.00215461
eigenvalues EBANDS = -2478.69239131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53249921 eV
energy without entropy = -414.53034461 energy(sigma->0) = -414.53178101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.3953882E-01 (-0.2483812E-03)
number of electron 674.0000010 magnetization 0.0484543
augmentation part 200.1237444 magnetization 0.0498581
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.218933 electrons x Angstroem
Tr[quadrupol] -14395.903389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -18.826837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43205E-01 rms(broyden)= 0.43204E-01
rms(prec ) = 0.55658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
23.9376 8.1342 2.7148 2.7148 2.0281 1.7668 1.7668 1.6697 1.6697 1.0672
1.0672 0.9854 0.9854 0.8165 0.8165 0.7768 0.7768 0.6292 0.6292 0.6341
0.6341 0.5416 0.5416 0.5061 0.1106 0.4030 0.3756 0.3539 0.2833 0.2833
0.3050 0.2995 0.2706 0.2576 0.2468 0.2468 0.2394 0.2032 0.2032 0.1910
0.1769 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.82406421
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403151.03680633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.95662925
PAW double counting = 60831.76998656 -59209.94236925
entropy T*S EENTRO = -0.00196725
eigenvalues EBANDS = -2475.06437559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57203803 eV
energy without entropy = -414.57007078 energy(sigma->0) = -414.57138228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.2879062E-01 (-0.2244893E-03)
number of electron 674.0000010 magnetization -0.0181070
augmentation part 200.1166806 magnetization 0.0096779
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.235141 electrons x Angstroem
Tr[quadrupol] -14395.997062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction -21.623827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23737E-01 rms(broyden)= 0.23736E-01
rms(prec ) = 0.27189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
23.9916 8.6084 2.9533 2.9533 1.7718 1.7718 1.6842 1.6842 1.6085 1.6085
1.2486 1.0049 1.0049 0.8161 0.8161 0.7786 0.7786 0.6292 0.6292 0.6292
0.6292 0.5954 0.5954 0.4908 0.4908 0.1106 0.3760 0.3582 0.3262 0.2833
0.2833 0.3018 0.2951 0.2686 0.2574 0.2465 0.2465 0.2394 0.2032 0.2032
0.1910 0.1769 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.02685947
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403156.59245322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.95924985
PAW double counting = 60831.43836190 -59209.56648189
entropy T*S EENTRO = -0.00179883
eigenvalues EBANDS = -2466.78736628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60082865 eV
energy without entropy = -414.59902982 energy(sigma->0) = -414.60022904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.2965665E-01 (-0.2668250E-03)
number of electron 674.0000010 magnetization -0.0157043
augmentation part 200.1094904 magnetization 0.0173404
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.251838 electrons x Angstroem
Tr[quadrupol] -14396.078878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001855 eV
added-field ion interaction -23.910646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16382E-01 rms(broyden)= 0.16381E-01
rms(prec ) = 0.17419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
24.1883 8.5866 2.8310 1.6111 1.6111 1.7481 1.7481 1.7881 1.7881 0.8415
0.8415 0.9685 0.9685 0.7789 0.7789 0.7468 0.6446 0.6446 0.5804 0.5804
0.4371 0.3682 0.3682 0.1420 0.3532 0.3182 0.3062 0.1671 0.1685 0.1752
0.1980 0.2030 0.2030 0.2808 0.2856 0.2610 0.2478 0.2426 0.2426 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73980170
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403162.26086646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.96254187
PAW double counting = 60830.33597207 -59208.42201645
entropy T*S EENTRO = -0.00177701
eigenvalues EBANDS = -2458.90694140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63048530 eV
energy without entropy = -414.62870829 energy(sigma->0) = -414.62989297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.5931566E-02 (-0.1637843E-03)
number of electron 674.0000010 magnetization 0.0330011
augmentation part 200.1034370 magnetization 0.0563402
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.269180 electrons x Angstroem
Tr[quadrupol] -14396.210087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002120 eV
added-field ion interaction -25.557153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12370E-01 rms(broyden)= 0.12369E-01
rms(prec ) = 0.13397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
24.1560 9.5882 2.8567 1.6125 1.6125 1.9468 1.9468 1.7427 1.7427 0.8395
0.8395 1.0102 1.0102 0.8234 0.8234 0.7828 0.6464 0.6464 0.6049 0.6049
0.5470 0.3755 0.3755 0.3632 0.3362 0.1475 0.3084 0.3001 0.1670 0.1685
0.1748 0.2816 0.2017 0.2026 0.2026 0.2673 0.2598 0.2478 0.2444 0.2396
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.09303113
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403168.87950972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.99927464
PAW double counting = 60828.49347979 -59206.53709545
entropy T*S EENTRO = -0.00182911
eigenvalues EBANDS = -2450.72656850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63641687 eV
energy without entropy = -414.63458775 energy(sigma->0) = -414.63580716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.3815103E-01 (-0.1003167E-03)
number of electron 674.0000010 magnetization 0.0322459
augmentation part 200.1013983 magnetization 0.0403688
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.275180 electrons x Angstroem
Tr[quadrupol] -14396.178299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002215 eV
added-field ion interaction -25.305787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99263E-02 rms(broyden)= 0.99259E-02
rms(prec ) = 0.12498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
24.1928 10.2826 2.8688 2.1457 2.1457 1.6111 1.6111 1.7330 1.7330 1.0441
1.0441 0.8405 0.8405 0.8310 0.8310 0.7897 0.7897 0.6289 0.6289 0.5741
0.5741 0.4597 0.3776 0.3776 0.1474 0.3488 0.3280 0.1670 0.1685 0.1751
0.3051 0.2973 0.2789 0.2031 0.2031 0.2028 0.2636 0.2546 0.2413 0.2413
0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.34430114
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403169.03025196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.97150746
PAW double counting = 60829.06030941 -59207.10182123
entropy T*S EENTRO = -0.00176149
eigenvalues EBANDS = -2450.83965159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67456790 eV
energy without entropy = -414.67280640 energy(sigma->0) = -414.67398073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.3774807E-01 (-0.7015829E-04)
number of electron 674.0000010 magnetization 0.0113465
augmentation part 200.1006381 magnetization 0.0172247
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.281498 electrons x Angstroem
Tr[quadrupol] -14396.246953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002318 eV
added-field ion interaction -24.207081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91803E-02 rms(broyden)= 0.91799E-02
rms(prec ) = 0.12509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
24.2032 10.9395 2.9321 2.3874 2.3874 1.6056 1.6056 1.7274 1.7274 1.0746
1.0746 0.8417 0.8417 0.9126 0.9126 0.8078 0.8078 0.6438 0.6438 0.5961
0.5961 0.5126 0.3910 0.3720 0.3720 0.1487 0.3190 0.3190 0.1670 0.1686
0.1749 0.3044 0.2907 0.2772 0.2033 0.2033 0.2029 0.2633 0.2394 0.2394
0.2515 0.2436 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.44290444
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403169.87431774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.94075554
PAW double counting = 60828.53205064 -59206.57195026
entropy T*S EENTRO = -0.00173887
eigenvalues EBANDS = -2451.10282008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71231597 eV
energy without entropy = -414.71057710 energy(sigma->0) = -414.71173635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.3533218E-01 (-0.4206019E-04)
number of electron 674.0000010 magnetization -0.0024621
augmentation part 200.1014995 magnetization 0.0040979
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.288639 electrons x Angstroem
Tr[quadrupol] -14396.311837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002437 eV
added-field ion interaction -23.959970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98481E-02 rms(broyden)= 0.98480E-02
rms(prec ) = 0.13819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
24.1604 11.3276 3.0488 2.4956 2.4956 1.6049 1.6049 1.7318 1.7318 1.0957
1.0957 0.8424 0.8424 0.9922 0.9922 0.7876 0.7876 0.6692 0.6692 0.6170
0.6170 0.5117 0.5117 0.3817 0.3726 0.1401 0.3347 0.3347 0.1671 0.1683
0.1753 0.3055 0.3055 0.1992 0.2030 0.2030 0.2870 0.2801 0.2627 0.2457
0.2457 0.2502 0.2399 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.68989630
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403171.13508781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91253504
PAW double counting = 60827.64649492 -59205.68791421
entropy T*S EENTRO = -0.00173024
eigenvalues EBANDS = -2450.09464249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74764815 eV
energy without entropy = -414.74591790 energy(sigma->0) = -414.74707140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.1644024E-01 (-0.1396353E-04)
number of electron 674.0000010 magnetization 0.0056298
augmentation part 200.1023007 magnetization 0.0129455
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.293294 electrons x Angstroem
Tr[quadrupol] -14396.403392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002517 eV
added-field ion interaction -23.471267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80492E-02 rms(broyden)= 0.80490E-02
rms(prec ) = 0.11220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
17.3902 10.3711 2.4734 2.3695 2.3695 1.8315 1.8315 1.2148 1.2148 1.2698
0.6969 0.6969 0.9140 0.7649 0.7011 0.7011 0.6247 0.6247 0.5398 0.4598
0.3986 0.1429 0.3572 0.3572 0.3345 0.1716 0.1716 0.1675 0.1878 0.2000
0.2988 0.2988 0.2338 0.2391 0.2438 0.2501 0.2524 0.2662 0.2823 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.17851996
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403172.45218561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.90168443
PAW double counting = 60827.44554012 -59205.49097677
entropy T*S EENTRO = -0.00173973
eigenvalues EBANDS = -2449.26773115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76408839 eV
energy without entropy = -414.76234866 energy(sigma->0) = -414.76350848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9318
total energy-change (2. order) :-0.7919217E-02 (-0.9323862E-05)
number of electron 674.0000010 magnetization -0.0303702
augmentation part 200.1026936 magnetization -0.0255091
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.299082 electrons x Angstroem
Tr[quadrupol] -14396.474415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002617 eV
added-field ion interaction -23.934435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46641E-02 rms(broyden)= 0.46638E-02
rms(prec ) = 0.63932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
17.5476 10.3373 2.8559 2.8559 1.7932 1.7932 2.0518 1.6435 1.2464 1.2464
0.7122 0.7122 0.8940 0.8286 0.6796 0.6796 0.6326 0.6326 0.5448 0.5448
0.4517 0.3913 0.3572 0.3572 0.1693 0.1693 0.1644 0.1672 0.1805 0.2001
0.3204 0.2987 0.2987 0.2810 0.2810 0.2291 0.2637 0.2391 0.2530 0.2489
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71525130
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403174.10671636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89820957
PAW double counting = 60827.59312436 -59205.64374564
entropy T*S EENTRO = -0.00175981
eigenvalues EBANDS = -2447.14917139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77200761 eV
energy without entropy = -414.77024780 energy(sigma->0) = -414.77142100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8656
total energy-change (2. order) :-0.3304460E-02 (-0.5629009E-05)
number of electron 674.0000010 magnetization -0.0364224
augmentation part 200.1032824 magnetization -0.0249634
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.306439 electrons x Angstroem
Tr[quadrupol] -14396.462512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002747 eV
added-field ion interaction -26.351828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32657E-02 rms(broyden)= 0.32654E-02
rms(prec ) = 0.40599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
17.7754 10.4489 3.9238 2.6773 1.7948 1.7948 1.8623 1.8623 1.2370 1.2370
0.9206 0.9206 0.6784 0.6784 0.8329 0.7148 0.7148 0.6390 0.6390 0.5465
0.4637 0.4055 0.3813 0.3567 0.3567 0.1691 0.1691 0.1636 0.1672 0.1810
0.2001 0.3147 0.2982 0.2982 0.2798 0.2798 0.2290 0.2637 0.2391 0.2535
0.2487 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.29772809
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403175.84311811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89839698
PAW double counting = 60827.10003330 -59205.15334790
entropy T*S EENTRO = -0.00174054
eigenvalues EBANDS = -2442.99606425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77531207 eV
energy without entropy = -414.77357153 energy(sigma->0) = -414.77473189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7810
total energy-change (2. order) :-0.1393546E-02 (-0.3078713E-05)
number of electron 674.0000010 magnetization -0.0206482
augmentation part 200.1035047 magnetization -0.0086734
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.311348 electrons x Angstroem
Tr[quadrupol] -14396.376661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002836 eV
added-field ion interaction -29.560843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25702E-02 rms(broyden)= 0.25699E-02
rms(prec ) = 0.27552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
17.7341 10.8524 4.4493 2.6598 1.7984 1.7984 1.8953 1.8953 1.2139 1.2139
1.2878 0.9353 0.7205 0.7205 0.8324 0.7079 0.7079 0.6485 0.6485 0.5490
0.5013 0.4276 0.4029 0.1488 0.3529 0.3529 0.3535 0.1708 0.1708 0.1672
0.1835 0.2001 0.3039 0.2961 0.2961 0.2860 0.2860 0.2631 0.2330 0.2529
0.2393 0.2487 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.08862468
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.01756261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89943417
PAW double counting = 60826.97181393 -59205.02663054
entropy T*S EENTRO = -0.00171572
eigenvalues EBANDS = -2438.61346989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77670561 eV
energy without entropy = -414.77498989 energy(sigma->0) = -414.77613370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7025
total energy-change (2. order) :-0.7064170E-03 (-0.1698535E-05)
number of electron 674.0000010 magnetization -0.0175326
augmentation part 200.1034879 magnetization -0.0100179
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.313129 electrons x Angstroem
Tr[quadrupol] -14396.305137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002868 eV
added-field ion interaction -31.598420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18754E-02 rms(broyden)= 0.18750E-02
rms(prec ) = 0.21040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
17.8276 11.0125 4.5612 2.6587 1.8515 1.8515 1.9167 1.9167 1.4398 1.2221
1.2221 0.9510 0.7446 0.7446 0.8543 0.7375 0.7375 0.6847 0.6847 0.5744
0.5231 0.1047 0.4247 0.4247 0.3804 0.3541 0.3541 0.1685 0.1672 0.1761
0.1873 0.2002 0.3213 0.3213 0.2994 0.2939 0.2939 0.2735 0.2659 0.2387
0.2504 0.2482 0.2473 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.05101562
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.55415841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.90015396
PAW double counting = 60827.06046222 -59205.11539623
entropy T*S EENTRO = -0.00171901
eigenvalues EBANDS = -2436.04057053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77741203 eV
energy without entropy = -414.77569302 energy(sigma->0) = -414.77683903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6772
total energy-change (2. order) :-0.4287461E-03 (-0.1049764E-05)
number of electron 674.0000010 magnetization -0.0115078
augmentation part 200.1034633 magnetization -0.0059252
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.314033 electrons x Angstroem
Tr[quadrupol] -14396.267757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002885 eV
added-field ion interaction -32.626560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13442E-02 rms(broyden)= 0.13437E-02
rms(prec ) = 0.16103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
14.2047 10.7504 4.1269 2.4716 2.0737 2.0737 2.0267 1.4913 1.3573 0.8940
0.8940 0.7219 0.7219 0.8268 0.8268 0.7060 0.7060 0.5280 0.4590 0.4590
0.4821 0.1062 0.4186 0.3795 0.3510 0.1684 0.1671 0.1756 0.1879 0.3244
0.3120 0.3005 0.2862 0.2746 0.2635 0.2367 0.2566 0.2416 0.2448 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.02285834
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.79664931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89998588
PAW double counting = 60827.03239880 -59205.08723868
entropy T*S EENTRO = -0.00173205
eigenvalues EBANDS = -2434.77026413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77784078 eV
energy without entropy = -414.77610873 energy(sigma->0) = -414.77726343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.9485433E-04 (-0.4219080E-06)
number of electron 674.0000010 magnetization -0.0142662
augmentation part 200.1033740 magnetization -0.0104292
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.314467 electrons x Angstroem
Tr[quadrupol] -14396.270389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction -32.671723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77074E-03 rms(broyden)= 0.77003E-03
rms(prec ) = 0.87521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
14.1998 10.7702 4.1449 2.5102 2.1058 2.1058 2.0200 1.6701 1.3569 1.1018
0.9146 0.9146 0.7309 0.7309 0.8361 0.6910 0.6910 0.5708 0.5708 0.4840
0.4840 0.1077 0.4240 0.3814 0.3498 0.1757 0.1671 0.1687 0.1868 0.3280
0.3068 0.3068 0.2988 0.2709 0.2751 0.2631 0.2360 0.2414 0.2444 0.2492
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.97768804
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.89241013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89984323
PAW double counting = 60827.02966384 -59205.08443523
entropy T*S EENTRO = -0.00173940
eigenvalues EBANDS = -2434.62934634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77793563 eV
energy without entropy = -414.77619623 energy(sigma->0) = -414.77735583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5175
total energy-change (2. order) :-0.1450221E-03 (-0.3264147E-06)
number of electron 674.0000010 magnetization -0.0107154
augmentation part 200.1034850 magnetization -0.0065404
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.313023 electrons x Angstroem
Tr[quadrupol] -14397.082372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002867 eV
added-field ion interaction -16.644646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17751E-02 rms(broyden)= 0.17747E-02
rms(prec ) = 0.25355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
14.2161 10.8459 4.1271 2.5088 2.0116 2.0116 2.0005 2.0005 1.3426 1.1658
0.8387 0.8387 0.8836 0.8836 0.8361 0.7021 0.7021 0.6106 0.6106 0.5518
0.0700 0.4688 0.4244 0.4106 0.3824 0.1674 0.1674 0.1761 0.1855 0.3281
0.3247 0.3068 0.3044 0.2305 0.2408 0.2433 0.2454 0.2484 0.2620 0.2718
0.2718 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00479080
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.96600187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89939274
PAW double counting = 60827.01846677 -59205.07353529
entropy T*S EENTRO = -0.00173105
eigenvalues EBANDS = -2450.58226311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77808065 eV
energy without entropy = -414.77634960 energy(sigma->0) = -414.77750363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3802
total energy-change (2. order) : 0.7713767E-05 (-0.9940775E-07)
number of electron 674.0000010 magnetization -0.0107154
augmentation part 200.1034850 magnetization -0.0065404
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.313101 electrons x Angstroem
Tr[quadrupol] -14397.462847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002868 eV
added-field ion interaction -9.175390 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47404564
Ewald energy TEWEN = 353199.97216705
-Hartree energ DENC = -403177.99559911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.89936404
PAW double counting = 60827.06412203 -59205.11951435
entropy T*S EENTRO = -0.00173518
eigenvalues EBANDS = -2458.02155638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77807294 eV
energy without entropy = -414.77633776 energy(sigma->0) = -414.77749454
--------------------------------------------------------------------------------------------------------
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 -73.7655 2 -73.7545 3 -73.7595 4 -73.7663 5 -73.7654
6 -73.7673 7 -73.7640 8 -73.7682 9 -73.7715 10 -73.7548
11 -73.7640 12 -73.7522 13 -73.7678 14 -73.7612 15 -73.7702
16 -73.7604 17 -74.2772 18 -74.2902 19 -74.2742 20 -74.2784
21 -74.2740 22 -74.2871 23 -74.2761 24 -74.2968 25 -74.2821
26 -74.2764 27 -74.2814 28 -74.2755 29 -74.2886 30 -74.2831
31 -74.2830 32 -74.2904 33 -74.3011 34 -74.2750 35 -74.3057
36 -74.2820 37 -74.2726 38 -74.2670 39 -74.2778 40 -74.2787
41 -74.2807 42 -74.2793 43 -74.2828 44 -74.2792 45 -74.2703
46 -74.2788 47 -74.3034 48 -74.2696 49 -73.7891 50 -73.7426
51 -73.7950 52 -73.7591 53 -73.8121 54 -73.7385 55 -73.7781
56 -73.7668 57 -73.7611 58 -73.7614 59 -73.7601 60 -73.7651
61 -73.7740 62 -73.8061 63 -73.7480 64 -73.7641 65 -37.7099
66 -38.8131 67 -39.0675 68 -39.7089 69 -75.5820 70 -76.0920
71 -76.4714 72 -77.2144 73 -95.1840
E-fermi : -0.1133 XC(G=0): -5.1502 alpha+bet : -5.3974
Fermi energy: -0.1132918956
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9008 1.00000
2 -20.3999 1.00000
3 -20.3215 1.00000
4 -18.9225 1.00000
5 -11.5696 1.00000
6 -9.7120 1.00000
7 -8.3893 1.00000
8 -8.3020 1.00000
9 -8.1267 1.00000
10 -7.8743 1.00000
11 -7.8725 1.00000
12 -7.8694 1.00000
13 -7.8690 1.00000
14 -7.8640 1.00000
15 -7.8593 1.00000
16 -7.2998 1.00000
17 -7.2091 1.00000
18 -7.1799 1.00000
19 -6.9420 1.00000
20 -6.9406 1.00000
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22 -6.8004 1.00000
23 -6.7987 1.00000
24 -6.7983 1.00000
25 -6.7908 1.00000
26 -6.7829 1.00000
27 -6.7799 1.00000
28 -6.7776 1.00000
29 -6.7759 1.00000
30 -6.7744 1.00000
31 -6.6020 1.00000
32 -6.3389 1.00000
33 -6.3372 1.00000
34 -6.3355 1.00000
35 -6.0507 1.00000
36 -6.0462 1.00000
37 -6.0393 1.00000
38 -6.0379 1.00000
39 -6.0350 1.00000
40 -6.0312 1.00000
41 -6.0284 1.00000
42 -6.0262 1.00000
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44 -6.0241 1.00000
45 -6.0219 1.00000
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47 -6.0187 1.00000
48 -6.0141 1.00000
49 -6.0132 1.00000
50 -5.9387 1.00000
51 -5.9345 1.00000
52 -5.9296 1.00000
53 -5.8898 1.00000
54 -5.8686 1.00000
55 -5.8680 1.00000
56 -5.8645 1.00000
57 -5.8638 1.00000
58 -5.8598 1.00000
59 -5.8504 1.00000
60 -5.6969 1.00000
61 -5.6821 1.00000
62 -5.6717 1.00000
63 -5.6711 1.00000
64 -5.6668 1.00000
65 -5.6616 1.00000
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67 -5.5489 1.00000
68 -5.5446 1.00000
69 -5.5431 1.00000
70 -5.5416 1.00000
71 -5.5393 1.00000
72 -5.2280 1.00000
73 -5.2040 1.00000
74 -5.2003 1.00000
75 -5.1978 1.00000
76 -5.1956 1.00000
77 -5.1942 1.00000
78 -5.1650 1.00000
79 -5.1120 1.00000
80 -5.1002 1.00000
81 -5.0603 1.00000
82 -5.0479 1.00000
83 -5.0451 1.00000
84 -5.0358 1.00000
85 -5.0316 1.00000
86 -5.0294 1.00000
87 -5.0054 1.00000
88 -4.9969 1.00000
89 -4.9942 1.00000
90 -4.9907 1.00000
91 -4.9902 1.00000
92 -4.9887 1.00000
93 -4.9393 1.00000
94 -4.7614 1.00000
95 -4.6011 1.00000
96 -4.5937 1.00000
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98 -4.5805 1.00000
99 -4.5753 1.00000
100 -4.5573 1.00000
101 -4.5365 1.00000
102 -4.5315 1.00000
103 -4.5302 1.00000
104 -4.5252 1.00000
105 -4.5240 1.00000
106 -4.5220 1.00000
107 -4.5192 1.00000
108 -4.5186 1.00000
109 -4.5163 1.00000
110 -4.5114 1.00000
111 -4.5085 1.00000
112 -4.4555 1.00000
113 -4.3989 1.00000
114 -4.3899 1.00000
115 -4.3894 1.00000
116 -4.3886 1.00000
117 -4.3848 1.00000
118 -4.3784 1.00000
119 -4.1274 1.00000
120 -4.1076 1.00000
121 -4.1037 1.00000
122 -4.1032 1.00000
123 -4.0928 1.00000
124 -4.0903 1.00000
125 -4.0859 1.00000
126 -4.0827 1.00000
127 -4.0717 1.00000
128 -4.0163 1.00000
129 -4.0154 1.00000
130 -4.0091 1.00000
131 -3.9732 1.00000
132 -3.9530 1.00000
133 -3.9502 1.00000
134 -3.9424 1.00000
135 -3.9416 1.00000
136 -3.9318 1.00000
137 -3.9299 1.00000
138 -3.8510 1.00000
139 -3.8012 1.00000
140 -3.7976 1.00000
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143 -3.7855 1.00000
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147 -3.7574 1.00000
148 -3.6656 1.00000
149 -3.6639 1.00000
150 -3.5718 1.00000
151 -3.5684 1.00000
152 -3.5661 1.00000
153 -3.5599 1.00000
154 -3.5563 1.00000
155 -3.5536 1.00000
156 -3.4852 1.00000
157 -3.4722 1.00000
158 -3.4631 1.00000
159 -3.4515 1.00000
160 -3.3755 1.00000
161 -3.3126 1.00000
162 -3.3104 1.00000
163 -3.3082 1.00000
164 -3.3018 1.00000
165 -3.2999 1.00000
166 -3.2971 1.00000
167 -3.2089 1.00000
168 -3.2042 1.00000
169 -3.2033 1.00000
170 -3.1971 1.00000
171 -3.1887 1.00000
172 -3.1870 1.00000
173 -3.1773 1.00000
174 -3.1473 1.00000
175 -3.1413 1.00000
176 -3.1354 1.00000
177 -3.1287 1.00000
178 -3.1221 1.00000
179 -3.1184 1.00000
180 -3.1129 1.00000
181 -3.1111 1.00000
182 -3.1099 1.00000
183 -3.1049 1.00000
184 -3.1019 1.00000
185 -3.0999 1.00000
186 -3.0985 1.00000
187 -3.0958 1.00000
188 -3.0950 1.00000
189 -3.0893 1.00000
190 -3.0874 1.00000
191 -3.0810 1.00000
192 -3.0797 1.00000
193 -3.0738 1.00000
194 -3.0520 1.00000
195 -2.9823 1.00000
196 -2.9731 1.00000
197 -2.9705 1.00000
198 -2.9661 1.00000
199 -2.9627 1.00000
200 -2.9506 1.00000
201 -2.9203 1.00000
202 -2.9100 1.00000
203 -2.9003 1.00000
204 -2.8956 1.00000
205 -2.8932 1.00000
206 -2.8641 1.00000
207 -2.8452 1.00000
208 -2.8291 1.00000
209 -2.8198 1.00000
210 -2.8076 1.00000
211 -2.7920 1.00000
212 -2.7833 1.00000
213 -2.7789 1.00000
214 -2.7717 1.00000
215 -2.7397 1.00000
216 -2.6721 1.00000
217 -2.4633 1.00000
218 -2.4119 1.00000
219 -2.4081 1.00000
220 -2.4005 1.00000
221 -2.3971 1.00000
222 -2.3937 1.00000
223 -2.3908 1.00000
224 -2.3459 1.00000
225 -2.3413 1.00000
226 -2.3379 1.00000
227 -2.3375 1.00000
228 -2.3334 1.00000
229 -2.3291 1.00000
230 -2.2822 1.00000
231 -2.2773 1.00000
232 -2.2714 1.00000
233 -2.2211 1.00000
234 -2.2058 1.00000
235 -2.2026 1.00000
236 -2.1368 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) -37.72499
E6 (eV) : -19.9516
E8 (eV) : -17.7734
% E8 : 47.11
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 388831.69780388057.10360************ -486.37514 -160.23602 53.19010
Hartree399119.99162398533.56672************ -315.85894 -142.78814 59.63853
E(xc) -2988.95188 -2989.60566 -3007.75980 -0.78343 -0.12006 -0.04676
Local ************************805983.53155 784.07710 300.92063 -119.99026
n-local 309.56164 308.54523 243.65704 -0.26411 0.49962 0.68071
augment 3335.28364 3335.78454 3450.55577 0.83123 -0.55766 0.26281
Kinetic 9847.56442 9847.41089 10165.93447 22.51003 -2.47295 8.94377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61618 -39.32475 -26.60436 -0.12013 0.00782 -0.00145
-------------------------------------------------------------------------------------
Total -72.40474 -71.52664 -1.31034 4.01661 -4.74676 2.67745
in kB -37.50978 -37.05488 -0.67883 2.08083 -2.45909 1.38707
external pressure = -25.08 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
-----------------------------------------------------------------------------------------------
-.633E+00 0.326E+00 0.287E+04 0.622E+00 -.289E+00 -.287E+04 0.146E-01 -.400E-01 -.101E+01 -.734E-03 -.753E-03 0.191E-01
0.309E+00 -.955E+00 0.287E+04 -.298E+00 0.954E+00 -.287E+04 -.952E-02 0.154E-02 -.988E+00 0.208E-02 -.314E-02 0.170E-01
0.144E+00 -.490E+00 0.287E+04 -.124E+00 0.505E+00 -.287E+04 -.242E-01 -.164E-01 -.103E+01 0.311E-02 -.161E-02 0.165E-01
0.998E+00 -.189E+01 0.287E+04 -.993E+00 0.189E+01 -.287E+04 -.781E-02 -.389E-02 -.103E+01 0.232E-02 -.213E-02 0.150E-01
0.571E+00 0.176E+01 0.287E+04 -.581E+00 -.174E+01 -.287E+04 0.175E-01 -.257E-01 -.104E+01 -.167E-02 0.317E-02 0.185E-01
0.343E+00 0.925E+00 0.287E+04 -.336E+00 -.917E+00 -.286E+04 -.559E-02 -.130E-01 -.109E+01 -.263E-03 0.343E-02 0.162E-01
-.724E+00 0.230E+01 0.287E+04 0.726E+00 -.227E+01 -.287E+04 -.388E-02 -.358E-01 -.106E+01 0.735E-03 0.374E-02 0.181E-01
0.126E+01 0.201E+00 0.287E+04 -.125E+01 -.213E+00 -.287E+04 -.670E-02 0.133E-01 -.105E+01 0.107E-02 0.115E-02 0.164E-01
-.257E+00 -.199E+01 0.287E+04 0.253E+00 0.199E+01 -.286E+04 0.914E-02 -.484E-02 -.102E+01 -.233E-02 -.143E-02 0.166E-01
-.812E-01 -.789E+00 0.287E+04 0.584E-01 0.815E+00 -.287E+04 0.300E-01 -.268E-01 -.102E+01 -.318E-02 -.860E-03 0.185E-01
-.125E+01 -.103E+01 0.287E+04 0.124E+01 0.102E+01 -.287E+04 0.221E-01 0.512E-02 -.988E+00 -.208E-02 -.248E-02 0.186E-01
0.425E+00 -.120E+01 0.288E+04 -.430E+00 0.123E+01 -.288E+04 0.632E-02 -.316E-01 -.103E+01 0.802E-03 -.185E-02 0.159E-01
-.124E+01 0.882E+00 0.287E+04 0.125E+01 -.900E+00 -.287E+04 0.399E-03 0.180E-01 -.106E+01 -.113E-02 0.134E-02 0.178E-01
-.575E+00 0.147E+01 0.287E+04 0.582E+00 -.145E+01 -.287E+04 -.112E-01 -.164E-01 -.104E+01 0.159E-02 0.134E-02 0.173E-01
-.399E+00 0.725E+00 0.287E+04 0.402E+00 -.735E+00 -.287E+04 -.709E-03 0.890E-02 -.991E+00 0.316E-03 -.678E-03 0.177E-01
0.828E+00 0.965E+00 0.287E+04 -.832E+00 -.952E+00 -.287E+04 0.741E-02 -.118E-01 -.103E+01 -.651E-03 0.787E-03 0.175E-01
0.339E+00 -.207E+01 0.106E+04 -.345E+00 0.209E+01 -.106E+04 0.106E-01 -.177E-01 -.370E+00 -.166E-02 -.235E-02 0.578E-01
-.201E+01 0.454E+00 0.107E+04 0.202E+01 -.421E+00 -.107E+04 -.414E-02 -.367E-01 -.432E+00 0.114E-02 0.281E-02 0.570E-01
-.254E+01 -.287E+01 0.107E+04 0.255E+01 0.290E+01 -.107E+04 -.118E-01 -.295E-01 -.373E+00 0.439E-02 -.284E-02 0.546E-01
0.357E+01 0.759E+00 0.107E+04 -.356E+01 -.724E+00 -.107E+04 0.615E-03 -.354E-01 -.320E+00 -.316E-02 0.202E-02 0.588E-01
-.115E+00 0.124E+01 0.106E+04 0.117E+00 -.125E+01 -.106E+04 -.251E-02 0.982E-02 -.379E+00 0.200E-02 -.225E-02 0.566E-01
0.309E+01 0.421E+01 0.106E+04 -.303E+01 -.420E+01 -.106E+04 -.728E-01 -.977E-02 -.433E+00 0.693E-03 0.135E-02 0.574E-01
0.336E+00 -.188E+01 0.106E+04 -.311E+00 0.189E+01 -.106E+04 -.316E-01 -.126E-01 -.359E+00 0.358E-02 -.931E-04 0.558E-01
0.887E+00 0.242E+01 0.106E+04 -.817E+00 -.241E+01 -.106E+04 -.690E-01 -.536E-02 -.448E+00 -.566E-04 0.537E-02 0.576E-01
-.335E+01 0.400E+00 0.108E+04 0.333E+01 -.360E+00 -.108E+04 0.143E-01 -.345E-01 -.385E+00 0.311E-02 -.132E-03 0.547E-01
-.528E+00 -.557E+01 0.107E+04 0.523E+00 0.556E+01 -.107E+04 0.713E-02 0.657E-02 -.338E+00 0.225E-02 -.318E-02 0.545E-01
0.174E+01 0.748E+00 0.108E+04 -.175E+01 -.751E+00 -.108E+04 -.200E-03 0.134E-01 -.316E+00 -.108E-02 -.121E-02 0.568E-01
0.255E+01 -.485E+01 0.107E+04 -.255E+01 0.484E+01 -.107E+04 0.154E-01 0.763E-02 -.348E+00 -.499E-02 -.280E-02 0.578E-01
-.282E+01 0.372E+01 0.106E+04 0.279E+01 -.373E+01 -.106E+04 0.216E-01 0.883E-02 -.402E+00 -.745E-03 0.385E-02 0.573E-01
-.146E+00 0.515E+00 0.106E+04 0.123E+00 -.534E+00 -.106E+04 0.325E-01 0.217E-01 -.420E+00 -.385E-02 -.136E-02 0.582E-01
-.664E+00 0.547E+01 0.106E+04 0.621E+00 -.548E+01 -.106E+04 0.441E-01 0.717E-02 -.413E+00 0.970E-04 -.308E-03 0.572E-01
-.139E-01 -.268E+01 0.105E+04 0.136E-01 0.259E+01 -.105E+04 0.398E-02 0.860E-01 -.497E+00 -.173E-02 0.114E-02 0.571E-01
0.943E+01 0.172E+02 -.749E+03 -.938E+01 -.172E+02 0.749E+03 -.552E-01 -.483E-02 0.240E+00 -.975E-03 0.966E-05 0.575E-01
0.142E+02 -.544E+01 -.734E+03 -.142E+02 0.543E+01 0.734E+03 0.255E-01 0.175E-01 0.379E+00 -.485E-02 -.118E-02 0.576E-01
0.916E+01 0.932E+01 -.769E+03 -.917E+01 -.932E+01 0.768E+03 0.310E-01 0.239E-03 0.377E+00 -.104E-02 0.421E-02 0.580E-01
0.242E+01 -.410E+01 -.766E+03 -.245E+01 0.407E+01 0.766E+03 0.303E-01 0.337E-01 0.415E+00 0.509E-03 0.152E-03 0.558E-01
0.239E+01 0.137E+02 -.781E+03 -.238E+01 -.137E+02 0.780E+03 -.728E-02 0.227E-01 0.372E+00 -.336E-04 -.122E-02 0.565E-01
-.392E+01 -.562E+01 -.783E+03 0.391E+01 0.562E+01 0.782E+03 0.419E-02 0.806E-02 0.403E+00 0.333E-02 -.247E-02 0.554E-01
0.245E+01 0.626E+01 -.783E+03 -.246E+01 -.629E+01 0.783E+03 0.764E-03 0.204E-01 0.386E+00 0.216E-02 0.102E-02 0.576E-01
0.692E+01 -.602E+01 -.774E+03 -.690E+01 0.609E+01 0.774E+03 -.207E-01 -.721E-01 0.410E+00 -.334E-02 -.292E-02 0.567E-01
-.154E+02 -.764E+01 -.746E+03 0.154E+02 0.762E+01 0.746E+03 -.136E-01 0.203E-01 0.367E+00 0.440E-02 -.106E-02 0.556E-01
-.804E+01 0.140E+02 -.742E+03 0.812E+01 -.141E+02 0.742E+03 -.902E-01 0.274E-01 0.428E+00 0.759E-03 -.772E-04 0.568E-01
-.195E+01 -.839E+01 -.718E+03 0.195E+01 0.840E+01 0.718E+03 0.255E-02 -.141E-01 0.291E+00 -.252E-04 -.253E-02 0.574E-01
-.924E+01 0.533E+01 -.770E+03 0.925E+01 -.543E+01 0.770E+03 -.208E-01 0.112E+00 0.435E+00 0.126E-02 0.398E-02 0.573E-01
-.654E+01 -.153E+02 -.755E+03 0.653E+01 0.154E+02 0.755E+03 0.162E-01 -.111E+00 0.469E+00 0.333E-02 -.107E-02 0.576E-01
-.176E+01 -.106E+01 -.788E+03 0.175E+01 0.107E+01 0.788E+03 0.162E-01 -.738E-02 0.364E+00 0.307E-03 0.356E-02 0.591E-01
0.371E+01 -.183E+02 -.771E+03 -.372E+01 0.183E+02 0.771E+03 0.903E-02 0.536E-01 0.257E+00 -.331E-02 -.144E-02 0.585E-01
-.298E+01 0.625E+01 -.784E+03 0.299E+01 -.625E+01 0.784E+03 -.199E-01 0.199E-02 0.374E+00 -.244E-02 0.114E-02 0.581E-01
0.122E+02 0.569E+02 -.242E+04 -.123E+02 -.575E+02 0.242E+04 0.118E+00 0.651E+00 0.179E+01 -.112E-03 -.138E-02 0.211E-01
0.245E+02 0.584E+02 -.261E+04 -.245E+02 -.586E+02 0.261E+04 0.210E-01 0.224E+00 0.941E+00 -.296E-05 0.319E-03 0.199E-01
0.656E+02 0.557E+02 -.250E+04 -.661E+02 -.565E+02 0.250E+04 0.578E+00 0.835E+00 0.226E+01 -.190E-02 -.235E-04 0.189E-01
-.105E+02 0.653E+02 -.258E+04 0.105E+02 -.654E+02 0.258E+04 -.242E-01 0.994E-01 0.865E+00 -.310E-03 0.271E-03 0.200E-01
0.200E+02 -.804E+02 -.246E+04 -.197E+02 0.813E+02 0.246E+04 -.317E+00 -.852E+00 0.213E+01 -.205E-02 -.124E-02 0.205E-01
0.110E+02 -.235E+02 -.262E+04 -.110E+02 0.236E+02 0.262E+04 0.652E-01 -.694E-01 0.857E+00 -.205E-02 -.224E-03 0.199E-01
0.508E+02 -.290E+02 -.257E+04 -.511E+02 0.292E+02 0.257E+04 0.379E+00 -.236E+00 0.119E+01 -.186E-02 -.125E-02 0.180E-01
0.836E+01 0.689E+01 -.264E+04 -.838E+01 -.687E+01 0.264E+04 0.206E-01 -.116E-01 0.946E+00 0.115E-03 -.114E-02 0.187E-01
0.114E+02 0.186E+02 -.264E+04 -.115E+02 -.188E+02 0.264E+04 0.512E-01 0.121E+00 0.937E+00 0.180E-03 0.221E-02 0.204E-01
-.194E+00 0.117E+02 -.262E+04 0.103E+00 -.118E+02 0.261E+04 0.800E-01 0.212E-01 0.972E+00 0.379E-03 0.124E-02 0.178E-01
-.260E+02 0.195E+02 -.263E+04 0.260E+02 -.196E+02 0.263E+04 0.141E-02 0.621E-01 0.919E+00 0.139E-03 0.218E-02 0.203E-01
-.757E+02 0.218E+02 -.252E+04 0.760E+02 -.220E+02 0.252E+04 -.314E+00 0.176E+00 0.832E+00 0.160E-02 -.105E-03 0.198E-01
-.121E+02 -.212E+02 -.263E+04 0.122E+02 0.213E+02 0.263E+04 -.480E-01 -.612E-01 0.922E+00 0.169E-02 0.164E-03 0.206E-01
-.423E+02 -.822E+02 -.247E+04 0.427E+02 0.825E+02 0.247E+04 -.373E+00 -.211E+00 0.379E+00 0.179E-02 -.104E-02 0.220E-01
-.683E+01 -.488E+02 -.262E+04 0.688E+01 0.489E+02 0.262E+04 -.481E-01 -.141E+00 0.904E+00 0.269E-03 0.109E-02 0.217E-01
-.340E+02 -.294E+02 -.261E+04 0.340E+02 0.294E+02 0.261E+04 -.409E-01 -.484E-01 0.941E+00 0.217E-02 -.108E-02 0.180E-01
-.252E+02 0.495E+02 -.260E+03 0.248E+02 -.483E+02 0.260E+03 -.834E+00 0.204E+01 0.624E+00 0.850E-04 -.296E-05 -.993E-03
-.415E+02 -.480E+02 -.256E+03 0.441E+02 0.511E+02 0.252E+03 -.273E+01 -.306E+01 0.493E+01 0.817E-04 -.119E-03 -.105E-02
-.326E+02 0.302E+02 -.310E+03 0.380E+02 -.326E+02 0.312E+03 -.629E+01 0.298E+01 -.225E+01 0.557E-04 -.172E-04 -.125E-02
0.176E+02 -.913E+02 -.327E+03 -.176E+02 0.979E+02 0.329E+03 -.147E-01 -.739E+01 -.222E+01 -.349E-04 -.973E-04 -.132E-02
-.391E+02 -.102E+03 -.171E+04 0.212E+02 0.101E+03 0.173E+04 0.191E+02 -.378E+00 -.244E+02 0.437E-03 -.162E-02 -.628E-02
0.166E+03 -.572E+00 -.182E+04 -.197E+03 -.218E+02 0.180E+04 0.320E+02 0.227E+02 0.182E+02 0.376E-03 -.198E-03 -.829E-02
-.216E+03 0.205E+03 -.162E+04 0.239E+03 -.222E+03 0.161E+04 -.259E+02 0.175E+02 0.107E+02 -.213E-02 0.166E-02 -.811E-02
0.240E+03 -.518E+02 -.162E+04 -.284E+03 0.654E+02 0.162E+04 0.445E+02 -.149E+02 0.631E+01 0.293E-02 -.739E-03 -.868E-02
-.126E+03 -.670E+01 -.170E+04 0.129E+03 0.114E+02 0.172E+04 -.224E+00 -.591E+01 -.141E+02 0.122E-03 -.160E-03 -.984E-02
-----------------------------------------------------------------------------------------------
-.597E+02 -.140E+02 -.123E+01 -.199E-12 0.341E-12 0.157E-10 0.597E+02 0.140E+02 -.115E+01 0.198E-02 -.115E-02 0.237E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00189 6.36654 0.01997 0.003156 -0.003586 -0.004602
9.61855 8.76683 0.01512 0.003500 -0.002653 0.007741
8.23279 6.36721 0.02031 -0.001151 -0.003391 -0.022420
6.84466 8.76744 0.02601 -0.000311 -0.001310 -0.009733
12.38685 3.96488 0.02122 0.005522 -0.001935 -0.004369
11.00402 1.56255 0.03022 0.001489 -0.001393 -0.001811
9.61826 3.96476 0.02308 -0.000870 -0.002965 -0.014717
2.68935 1.56524 0.02152 -0.002674 0.002487 0.002177
15.15971 8.76669 0.03011 0.003355 -0.002555 -0.001155
13.77170 6.36777 0.01658 0.004002 -0.002059 -0.004316
12.38718 8.76599 0.02185 0.003451 -0.000914 0.005207
5.45873 6.36704 0.01627 0.002224 -0.005427 -0.011224
8.23096 1.56217 0.02645 0.001977 0.000935 -0.003266
6.84705 3.96352 0.02015 -0.002602 0.000946 -0.005924
5.45993 1.56339 0.02639 0.002329 -0.001758 -0.004714
4.07325 3.96385 0.01792 0.003596 0.001677 -0.013679
12.38788 7.16167 2.31777 0.003172 -0.002534 -0.003702
11.00440 4.75812 2.31772 -0.000438 -0.000552 -0.016335
9.61918 7.16458 2.31412 -0.001504 -0.002648 -0.008967
13.77374 4.76051 2.30776 0.007471 0.002364 0.003739
11.00406 9.56091 2.32292 0.001118 0.000055 0.002567
4.07893 2.36235 2.32226 -0.005590 -0.000491 -0.019188
8.23568 9.56634 2.31437 -0.003213 -0.000994 -0.001746
12.39409 2.35796 2.32201 0.001456 0.009743 0.003476
8.23308 4.76004 2.31120 -0.004400 0.005506 -0.011253
6.84375 7.16180 2.31191 0.003875 -0.000752 -0.004880
5.45943 4.75864 2.30668 -0.002179 0.009157 -0.001761
15.15995 7.15968 2.31566 0.003660 -0.002514 -0.002556
9.61960 2.35565 2.32090 -0.002675 0.005393 -0.004834
13.77307 9.56095 2.32625 0.005686 0.000710 -0.004778
6.84607 2.35939 2.32230 0.001275 -0.000466 -0.007812
16.54741 9.55643 2.33323 0.001984 -0.002164 -0.002050
5.46282 3.15401 4.57707 -0.008726 0.000834 -0.021797
4.06903 5.55326 4.55323 0.007158 0.007501 0.000767
2.68510 3.15299 4.57530 0.013371 0.007659 0.011169
12.38462 5.55124 4.56977 0.002993 0.003684 -0.011546
6.84581 0.75617 4.58732 0.006026 0.007674 -0.008446
11.00247 7.95752 4.58165 0.002817 0.005114 -0.015489
4.07386 0.75971 4.58319 -0.001438 -0.003376 -0.011926
13.77451 7.96295 4.57649 -0.002705 -0.005970 -0.003407
9.62378 5.55406 4.56452 -0.006358 -0.000056 -0.012235
8.24220 3.15079 4.56880 -0.015304 0.013589 0.010196
6.84734 5.55772 4.55252 -0.001697 -0.010037 0.002045
11.00810 3.14470 4.57780 -0.012163 0.020703 -0.002158
8.23105 7.97431 4.56054 0.007197 -0.014791 -0.004381
1.30153 0.75636 4.58735 0.001108 -0.000852 -0.017246
5.45976 7.95442 4.58720 0.001869 -0.006560 -0.010373
9.61976 0.75278 4.59042 -0.007452 0.006813 -0.008307
6.84720 3.93999 6.83771 -0.001923 0.024185 0.045513
5.45457 1.54273 6.88734 0.015905 0.022029 -0.020056
4.04984 3.94435 6.84654 0.047420 0.003024 -0.014519
8.23192 1.54719 6.88737 0.000685 0.017613 -0.008470
5.45711 6.35427 6.84211 -0.007120 -0.005727 -0.022058
15.15469 8.75500 6.89213 0.002494 0.001228 -0.011163
13.75573 6.36049 6.84231 -0.004240 0.007655 -0.004182
12.38545 8.75518 6.88751 0.001531 0.011859 -0.013164
2.68032 1.54655 6.88738 0.006147 0.001761 -0.018118
12.38045 3.95047 6.87914 -0.010307 0.005132 -0.020474
11.00056 1.54853 6.89410 -0.008229 0.012059 -0.027686
9.62969 3.94852 6.86720 -0.020209 -0.015461 -0.039273
9.61813 8.76001 6.88228 -0.006562 -0.010937 -0.024148
8.24851 6.37695 6.81894 -0.022676 0.020383 -0.082926
6.84729 8.75961 6.88615 -0.000135 -0.011899 -0.026093
11.00387 6.35640 6.88038 -0.009036 -0.008049 -0.040340
8.28134 3.75206 9.42731 -1.159103 3.020857 0.972957
8.15093 5.41252 8.70738 -0.210480 0.020256 0.683943
5.56229 4.83965 9.56152 -0.801065 0.605168 -0.322645
4.71090 6.17639 9.53589 -0.065358 -0.736837 -0.156721
7.72673 4.92511 9.49515 1.082549 -1.580879 -2.608118
4.68412 5.22777 9.24221 0.865944 0.331997 0.515835
8.73197 3.38319 10.80089 -2.866117 0.705947 2.747259
6.30467 4.70376 11.43705 0.757302 -1.297864 0.657980
7.70380 4.31780 11.68833 2.389194 -1.171344 -1.893310
-----------------------------------------------------------------------------------
total drift: -0.000213 0.000012 -0.002843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.5030612416 eV
energy without entropy= -452.5013260603 energy(sigma->0) = -452.50248285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
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 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
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 7.201 7.840
46 0.365 0.273 7.198 7.837
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.214 7.214 7.797
50 0.374 0.213 7.205 7.793
51 0.365 0.212 7.209 7.787
52 0.375 0.214 7.203 7.793
53 0.364 0.215 7.210 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.375 0.216 7.210 7.801
61 0.376 0.216 7.201 7.793
62 0.382 0.226 7.219 7.827
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.793
65 0.839 0.420 0.195 1.453
66 1.151 0.659 0.320 2.130
67 1.115 0.607 0.324 2.047
68 1.155 0.600 0.334 2.089
69 0.153 0.623 0.000 0.776
70 0.148 0.635 0.000 0.783
71 0.157 0.608 0.000 0.765
72 0.156 0.619 0.000 0.775
73 0.537 0.663 0.078 1.278
--------------------------------------------------
tot 29.09 21.04 462.10 512.24
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): 5593.279
User time (sec): 4454.693
System time (sec): 1138.586
Elapsed time (sec): 5595.745
Maximum memory used (kb): 199632.
Average memory used (kb): N/A
Minor page faults: 563285
Major page faults: 5
Voluntary context switches: 2986