iterations/neb1_max2_image03_iter6_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 2024.09.26 16:09:36
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 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 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 2.80
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- 19 2.77 36 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 2.76 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 25 2.78 26 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 22 2.77 27 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 22 2.77
37 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 21 2.77 24 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 2.76 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 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 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 2.78 29 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 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 2.76 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 30 2.77 27 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 2.77 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 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 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 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 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 2.76 46 2.77 39 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 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 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- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 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 47 2.77 38 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 2.76 36 2.76 62 2.76 25 2.76 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 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 2.75 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 0.327 0.158- 46 2.76 24 2.76 35 2.76 29 2.77 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 62 2.76 19 2.76 26 2.76 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 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 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- 42 2.76 40 2.77 44 2.77 32 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 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
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 2.75 57 2.76 35 2.76 55 2.78 50 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 0.235- 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 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 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 52 2.77 61 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 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 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 44 2.79 49 2.79 62 2.80
42 2.80 41 2.80
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 2.13 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.560 0.381 0.323- 69 1.45 71 1.49 66 1.88
66 0.454 0.562 0.300- 69 1.08 65 1.88 62 2.13 49 2.71 60 2.78
67 0.249 0.503 0.329- 70 0.98 68 1.58
68 0.103 0.642 0.328- 70 0.97 67 1.58
69 0.436 0.517 0.330- 66 1.08 65 1.45
70 0.152 0.545 0.319- 68 0.97 67 0.98
71 0.603 0.364 0.373- 65 1.49
72 0.321 0.495 0.393-
73 0.476 0.441 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660785420 0.663088200 0.000691430
0.411009640 0.913077520 0.000513290
0.410998690 0.663160720 0.000723120
0.160801330 0.913138420 0.000901590
0.910768270 0.412948530 0.000738440
0.911162280 0.162742700 0.001042160
0.661071780 0.412942370 0.000809440
0.161076520 0.163009600 0.000738640
0.910819380 0.913058560 0.001032340
0.910548340 0.663208230 0.000575130
0.660788400 0.912980340 0.000744820
0.160780910 0.663148390 0.000570410
0.661060690 0.162691530 0.000911840
0.411190970 0.412800670 0.000697700
0.411048710 0.162829060 0.000915590
0.160968700 0.412833910 0.000637860
0.744396180 0.745898260 0.079777710
0.744804500 0.495560190 0.079783110
0.494545230 0.746187100 0.079656630
0.994416010 0.495798060 0.079425210
0.494657380 0.995778690 0.079946440
0.244903690 0.246041900 0.079958250
0.244663310 0.996361370 0.079652620
0.995126390 0.245566250 0.079921180
0.494756020 0.495718650 0.079561390
0.244323220 0.745901520 0.079567760
0.244659290 0.495577270 0.079383270
0.994507970 0.745702230 0.079696810
0.744992370 0.245336990 0.079884310
0.744381390 0.995774090 0.080071340
0.494635920 0.245751120 0.079943700
0.994842240 0.995345540 0.080300230
0.328576140 0.328537700 0.157628410
0.077791870 0.578366790 0.156731440
0.077953790 0.328368790 0.157483210
0.827985940 0.578152550 0.157313310
0.578084270 0.078738910 0.157916170
0.577998640 0.828767970 0.157723870
0.327889640 0.079142880 0.157775330
0.827741950 0.829384660 0.157529480
0.578822620 0.578464650 0.157139430
0.579428930 0.328095490 0.157241740
0.328167340 0.578922140 0.156678620
0.829251710 0.327433820 0.157574540
0.327094080 0.830599840 0.156983550
0.077998490 0.078813280 0.157921430
0.078197880 0.828530260 0.157889570
0.828499050 0.078404040 0.158018420
0.412347130 0.410315130 0.235273750
0.411640870 0.160587180 0.237085670
0.159701920 0.410791600 0.235664900
0.662007210 0.160992500 0.237011010
0.161251780 0.661974800 0.235479760
0.910969220 0.911858390 0.237234790
0.909513530 0.662453730 0.235511400
0.661219780 0.911844020 0.237084690
0.161206370 0.161104080 0.237089810
0.910976770 0.411443980 0.236807020
0.911602110 0.161271190 0.237325800
0.663270670 0.411322210 0.236231040
0.411347070 0.912393950 0.236919500
0.411950490 0.664494120 0.234616050
0.161439600 0.912366950 0.237050420
0.661494770 0.662037460 0.236873660
0.559666910 0.380867380 0.323369860
0.453699690 0.562292560 0.299685920
0.248969100 0.502979650 0.328775820
0.103226570 0.642391650 0.327872940
0.436335420 0.516673410 0.329971470
0.151707530 0.544849240 0.318756590
0.602693250 0.364230260 0.372667870
0.321004020 0.495434020 0.393479500
0.475948840 0.440668230 0.399619870
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)
0.66078542 0.66308820 0.00069143
0.41100964 0.91307752 0.00051329
0.41099869 0.66316072 0.00072312
0.16080133 0.91313842 0.00090159
0.91076827 0.41294853 0.00073844
0.91116228 0.16274270 0.00104216
0.66107178 0.41294237 0.00080944
0.16107652 0.16300960 0.00073864
0.91081938 0.91305856 0.00103234
0.91054834 0.66320823 0.00057513
0.66078840 0.91298034 0.00074482
0.16078091 0.66314839 0.00057041
0.66106069 0.16269153 0.00091184
0.41119097 0.41280067 0.00069770
0.41104871 0.16282906 0.00091559
0.16096870 0.41283391 0.00063786
0.74439618 0.74589826 0.07977771
0.74480450 0.49556019 0.07978311
0.49454523 0.74618710 0.07965663
0.99441601 0.49579806 0.07942521
0.49465738 0.99577869 0.07994644
0.24490369 0.24604190 0.07995825
0.24466331 0.99636137 0.07965262
0.99512639 0.24556625 0.07992118
0.49475602 0.49571865 0.07956139
0.24432322 0.74590152 0.07956776
0.24465929 0.49557727 0.07938327
0.99450797 0.74570223 0.07969681
0.74499237 0.24533699 0.07988431
0.74438139 0.99577409 0.08007134
0.49463592 0.24575112 0.07994370
0.99484224 0.99534554 0.08030023
0.32857614 0.32853770 0.15762841
0.07779187 0.57836679 0.15673144
0.07795379 0.32836879 0.15748321
0.82798594 0.57815255 0.15731331
0.57808427 0.07873891 0.15791617
0.57799864 0.82876797 0.15772387
0.32788964 0.07914288 0.15777533
0.82774195 0.82938466 0.15752948
0.57882262 0.57846465 0.15713943
0.57942893 0.32809549 0.15724174
0.32816734 0.57892214 0.15667862
0.82925171 0.32743382 0.15757454
0.32709408 0.83059984 0.15698355
0.07799849 0.07881328 0.15792143
0.07819788 0.82853026 0.15788957
0.82849905 0.07840404 0.15801842
0.41234713 0.41031513 0.23527375
0.41164087 0.16058718 0.23708567
0.15970192 0.41079160 0.23566490
0.66200721 0.16099250 0.23701101
0.16125178 0.66197480 0.23547976
0.91096922 0.91185839 0.23723479
0.90951353 0.66245373 0.23551140
0.66121978 0.91184402 0.23708469
0.16120637 0.16110408 0.23708981
0.91097677 0.41144398 0.23680702
0.91160211 0.16127119 0.23732580
0.66327067 0.41132221 0.23623104
0.41134707 0.91239395 0.23691950
0.41195049 0.66449412 0.23461605
0.16143960 0.91236695 0.23705042
0.66149477 0.66203746 0.23687366
0.55966691 0.38086738 0.32336986
0.45369969 0.56229256 0.29968592
0.24896910 0.50297965 0.32877582
0.10322657 0.64239165 0.32787294
0.43633542 0.51667341 0.32997147
0.15170753 0.54484924 0.31875659
0.60269325 0.36423026 0.37266787
0.32100402 0.49543402 0.39347950
0.47594884 0.44066823 0.39961987
position of ions in cartesian coordinates (Angst):
11.00185694 6.36666548 0.02008771
9.61842118 8.76694703 0.01491231
8.23289870 6.36736178 0.02100838
6.84472451 8.76753176 0.02619336
12.38675500 3.96494033 0.02145346
11.00412005 1.56257995 0.03027726
9.61836109 3.96488119 0.02351618
2.68947454 1.56514260 0.02145927
15.15965618 8.76676498 0.02999197
13.77161859 6.36781795 0.01670891
12.38715435 8.76601395 0.02163882
5.45869110 6.36724339 0.01657179
8.23098533 1.56208864 0.02649115
6.84717228 3.96352065 0.02026987
5.45989015 1.56340914 0.02660010
4.07316751 3.96383981 0.01853137
12.38789435 7.16176928 2.31773490
11.00468499 4.75813919 2.31789178
9.61942327 7.16454259 2.31421723
13.77342121 4.76042311 2.30749392
11.00426495 9.56100532 2.32263691
4.07914324 2.36238025 2.32298002
8.23583601 9.56659994 2.31410073
12.39414980 2.35781328 2.32190305
8.23330116 4.75966065 2.31145028
6.84365402 7.16180058 2.31163535
5.45972024 4.75830319 2.30627547
15.15977182 7.15988709 2.31538456
9.61966829 2.35561203 2.32083189
13.77290433 9.56096115 2.32626556
6.84628733 2.35958832 2.32255731
16.54736283 9.55684641 2.33291537
5.46412252 3.15446668 4.57948551
4.06861750 5.55320978 4.55342637
2.68456149 3.15284488 4.57526710
12.38475576 5.55115274 4.57033110
6.84564706 0.75601451 4.58784563
11.00244565 7.95744581 4.58225885
4.07400385 0.75989324 4.58375389
13.77474309 7.96336699 4.57661136
9.62403730 5.55414938 4.56527946
8.24285069 3.15022078 4.56825181
6.84758360 5.55854199 4.55189182
11.00894269 3.14386773 4.57792046
8.23084701 7.97503458 4.56075077
1.30165879 0.75672858 4.58799845
5.45988737 7.95516343 4.58707284
9.62011410 0.75279924 4.59081624
6.84621205 3.93965565 6.83526992
5.45402762 1.54188365 6.88791056
4.04780141 3.94423049 6.84663377
8.23206081 1.54577535 6.88574151
5.45740585 6.35597512 6.84125501
15.15466436 8.75524150 6.89224286
13.75596322 6.36057359 6.84217422
12.38563788 8.75510353 6.88788209
2.68035102 1.54684669 6.88803084
12.38072623 3.95049434 6.87981511
11.00083916 1.54845120 6.89488692
9.63375869 3.94932516 6.86308150
9.61837289 8.76038370 6.88308292
8.25084285 6.38016447 6.81616215
6.84752434 8.76012446 6.88688647
11.00389671 6.35657676 6.88175116
8.31628946 3.65691201 9.39467440
8.14716286 5.39887247 8.70659882
5.54853738 4.82937741 9.55173058
4.70552801 6.16794680 9.52549974
7.70175951 4.96085854 9.58646709
4.70231012 5.23138980 9.26064778
8.70109112 3.49717009 10.82690050
6.30535245 4.75692777 11.43152855
7.71961865 4.23109204 11.60992111
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4221310E+04 (-0.2537726E+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] -14398.177486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742388
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403669.92977728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19691438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00006381
eigenvalues EBANDS = 2480.40481897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.30983395 eV
energy without entropy = 4221.30977014 energy(sigma->0) = 4221.30981268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4322445E+04 (-0.3918976E+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] -14398.177486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742388
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403669.92977728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19691438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00266540
eigenvalues EBANDS = -1842.04236909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13475252 eV
energy without entropy = -101.13741792 energy(sigma->0) = -101.13564099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3235346E+03 (-0.3018891E+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] -14398.177486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742388
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403669.92977728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19691438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01017666
eigenvalues EBANDS = -2165.58443927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.66931145 eV
energy without entropy = -424.67948810 energy(sigma->0) = -424.67270367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8682832E+01 (-0.8574661E+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] -14398.177486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742388
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403669.92977728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19691438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01105848
eigenvalues EBANDS = -2174.26815344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35214379 eV
energy without entropy = -433.36320227 energy(sigma->0) = -433.35582995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2988318E+00 (-0.2981206E+00)
number of electron 674.0000010 magnetization 69.8644555
augmentation part 188.1688209 magnetization 53.6268893
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.177486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98651E+01 rms(broyden)= 0.98647E+01
rms(prec ) = 0.99464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742388
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403669.92977728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19691438
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099717
eigenvalues EBANDS = -2174.56692394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65097561 eV
energy without entropy = -433.66197277 energy(sigma->0) = -433.65464133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.4020388E+02 (-0.1080151E+02)
number of electron 674.0000010 magnetization 67.6862570
augmentation part 200.3070973 magnetization 52.4250878
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.071791 electrons x Angstroem
Tr[quadrupol] -14384.169356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033607 eV
added-field ion interaction 12.204495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79108E+01 rms(broyden)= 0.79096E+01
rms(prec ) = 0.87379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.82319216
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -402799.32868270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36066850
PAW double counting = 51966.90639282 -50258.94846280
entropy T*S EENTRO = 0.01927095
eigenvalues EBANDS = -2931.40794051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.44709509 eV
energy without entropy = -393.46636604 energy(sigma->0) = -393.45351874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.4378437E+03 (-0.4317908E+02)
number of electron 674.0000009 magnetization 66.3598682
augmentation part 181.3674453 magnetization 45.8587757
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -7.043630 electrons x Angstroem
Tr[quadrupol] -14393.889893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.451431 eV
added-field ion interaction -332.392422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15043E+02 rms(broyden)= 0.15042E+02
rms(prec ) = 0.20670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
0.9011 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1019.80845125
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403646.87334138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10036887
PAW double counting = 54897.86222122 -53212.78761811
entropy T*S EENTRO = 0.00272319
eigenvalues EBANDS = -2145.53204435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.29077283 eV
energy without entropy = -831.29349602 energy(sigma->0) = -831.29168056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10015
total energy-change (2. order) : 0.3497139E+03 (-0.1058373E+02)
number of electron 674.0000010 magnetization 62.8015231
augmentation part 194.5210497 magnetization 51.3999457
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.000630 electrons x Angstroem
Tr[quadrupol] -14403.647964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029292 eV
added-field ion interaction 44.234724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86319E+01 rms(broyden)= 0.86316E+01
rms(prec ) = 0.97499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.2971 0.3231 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.85773546
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403517.18880595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.09016768
PAW double counting = 56556.13564259 -54892.54290890
entropy T*S EENTRO = -0.00202270
eigenvalues EBANDS = -2281.05518928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.57691463 eV
energy without entropy = -481.57489192 energy(sigma->0) = -481.57624039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.6656058E+02 (-0.7651734E+01)
number of electron 674.0000010 magnetization 59.4126124
augmentation part 200.0974690 magnetization 49.5761228
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.685789 electrons x Angstroem
Tr[quadrupol] -14378.570148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013759 eV
added-field ion interaction -24.178180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61364E+01 rms(broyden)= 0.61362E+01
rms(prec ) = 0.83732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
1.7955 0.6513 0.3150 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.46036438
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -402746.05513726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37956645
PAW double counting = 59962.70353863 -58336.92006523
entropy T*S EENTRO = -0.00698708
eigenvalues EBANDS = -2885.70607836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01633199 eV
energy without entropy = -415.00934491 energy(sigma->0) = -415.01400297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.5072918E+02 (-0.3189785E+01)
number of electron 674.0000010 magnetization 57.0665411
augmentation part 200.1473886 magnetization 42.2526838
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.492201 electrons x Angstroem
Tr[quadrupol] -14406.219370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065142 eV
added-field ion interaction -39.252552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26181E+01 rms(broyden)= 0.26179E+01
rms(prec ) = 0.32322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
1.9512 0.6539 0.6539 0.3059 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.33460996
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403372.32831208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.61441103
PAW double counting = 61288.31707530 -59663.47538085
entropy T*S EENTRO = -0.01411016
eigenvalues EBANDS = -2197.86391286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.28715319 eV
energy without entropy = -364.27304303 energy(sigma->0) = -364.28244980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.3651305E+01 (-0.1770602E+01)
number of electron 674.0000010 magnetization 55.7793843
augmentation part 201.3673662 magnetization 40.3030423
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.211261 electrons x Angstroem
Tr[quadrupol] -14403.557494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001306 eV
added-field ion interaction 8.078543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25462E+01 rms(broyden)= 0.25453E+01
rms(prec ) = 0.31459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
2.1427 0.5901 0.5901 0.5891 0.2991 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72954058
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403280.09772269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13659467
PAW double counting = 61857.61202912 -60238.41587098
entropy T*S EENTRO = -0.00214426
eigenvalues EBANDS = -2332.02935075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.93845783 eV
energy without entropy = -367.93631357 energy(sigma->0) = -367.93774308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.1473734E+00 (-0.4151632E+00)
number of electron 674.0000010 magnetization 54.6145174
augmentation part 201.1358231 magnetization 38.5670858
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.644379 electrons x Angstroem
Tr[quadrupol] -14400.363542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012147 eV
added-field ion interaction 26.563418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18648E+01 rms(broyden)= 0.18647E+01
rms(prec ) = 0.22383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.1190 0.6431 0.6431 0.1158 0.2932 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.20357444
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403222.59962560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19860371
PAW double counting = 62146.39296908 -60529.64072384
entropy T*S EENTRO = -0.01086431
eigenvalues EBANDS = -2404.75823117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.08583121 eV
energy without entropy = -368.07496691 energy(sigma->0) = -368.08220978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) :-0.7800192E+00 (-0.2292603E+00)
number of electron 674.0000010 magnetization 53.4302659
augmentation part 201.0083245 magnetization 38.3719403
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.587139 electrons x Angstroem
Tr[quadrupol] -14396.203365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010085 eV
added-field ion interaction 17.196582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14989E+01 rms(broyden)= 0.14988E+01
rms(prec ) = 0.16177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.0086 0.7494 0.7494 0.6136 0.6136 0.1158 0.2943 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.83879995
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403164.93584733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62433057
PAW double counting = 62080.78251648 -60462.80904414
entropy T*S EENTRO = -0.01085777
eigenvalues EBANDS = -2453.48421466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.86585044 eV
energy without entropy = -368.85499266 energy(sigma->0) = -368.86223118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3369835E+01 (-0.1499373E+00)
number of electron 674.0000010 magnetization 52.4060026
augmentation part 200.8068316 magnetization 36.5444046
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.470249 electrons x Angstroem
Tr[quadrupol] -14395.464189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006469 eV
added-field ion interaction 12.369955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11458E+01 rms(broyden)= 0.11457E+01
rms(prec ) = 0.11885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.9853 0.8818 0.8818 0.5580 0.5580 0.1158 0.3723 0.3036 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01578924
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403156.72682461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52368083
PAW double counting = 61873.17539283 -60252.16593832
entropy T*S EENTRO = -0.00858742
eigenvalues EBANDS = -2460.17766423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.23568520 eV
energy without entropy = -372.22709778 energy(sigma->0) = -372.23282273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) :-0.3061982E+01 (-0.7884236E-01)
number of electron 674.0000010 magnetization 47.7803902
augmentation part 200.7004139 magnetization 32.1748682
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.477371 electrons x Angstroem
Tr[quadrupol] -14396.044706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006667 eV
added-field ion interaction 26.800261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89871E+00 rms(broyden)= 0.89869E+00
rms(prec ) = 0.92475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
1.9375 1.3473 1.3473 0.5971 0.5971 0.6271 0.1158 0.3019 0.3019 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.44589742
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403166.93455521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.00535649
PAW double counting = 61828.28511505 -60206.39199926
entropy T*S EENTRO = -0.01375672
eigenvalues EBANDS = -2465.82219190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.29766765 eV
energy without entropy = -375.28391093 energy(sigma->0) = -375.29308208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12244
total energy-change (2. order) :-0.1115889E+02 (-0.3729427E+00)
number of electron 674.0000010 magnetization 46.0925574
augmentation part 200.4599972 magnetization 31.2705330
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.533667 electrons x Angstroem
Tr[quadrupol] -14394.215476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008332 eV
added-field ion interaction 33.145308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95784E+00 rms(broyden)= 0.95779E+00
rms(prec ) = 0.10701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
1.9807 1.5350 1.1163 0.8305 0.6294 0.6294 0.1158 0.4216 0.2942 0.2942
0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.78927999
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403155.36719214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.36338271
PAW double counting = 61901.55644334 -60280.10128151
entropy T*S EENTRO = -0.00017252
eigenvalues EBANDS = -2486.82548695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45656060 eV
energy without entropy = -386.45638808 energy(sigma->0) = -386.45650309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.1113876E+01 (-0.8744678E-01)
number of electron 674.0000010 magnetization 44.7034753
augmentation part 200.3295936 magnetization 30.2715253
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.538695 electrons x Angstroem
Tr[quadrupol] -14394.870844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008490 eV
added-field ion interaction 35.064864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74834E+00 rms(broyden)= 0.74832E+00
rms(prec ) = 0.81955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
1.9061 1.9061 0.9926 0.9926 0.6390 0.6390 0.5113 0.1158 0.3039 0.2816
0.2816 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.70867785
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403176.02761884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.14885169
PAW double counting = 61883.49715857 -60261.75771719
entropy T*S EENTRO = -0.00558979
eigenvalues EBANDS = -2469.26266513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57043636 eV
energy without entropy = -387.56484656 energy(sigma->0) = -387.56857309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.2473054E+01 (-0.4323370E-01)
number of electron 674.0000010 magnetization 43.0027297
augmentation part 200.2504061 magnetization 29.0657753
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.507193 electrons x Angstroem
Tr[quadrupol] -14395.895129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007526 eV
added-field ion interaction 33.014338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58748E+00 rms(broyden)= 0.58747E+00
rms(prec ) = 0.61046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.0671 2.0671 1.0305 1.0305 0.6271 0.6271 0.5557 0.5557 0.1158 0.3076
0.3076 0.1970 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.65911564
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403200.00706784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.32994734
PAW double counting = 61812.07960528 -60189.69798024
entropy T*S EENTRO = -0.01567585
eigenvalues EBANDS = -2444.51990084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04349004 eV
energy without entropy = -390.02781419 energy(sigma->0) = -390.03826476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.2658668E+01 (-0.4705840E-01)
number of electron 674.0000010 magnetization 40.3763764
augmentation part 200.2441028 magnetization 27.2049587
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.459629 electrons x Angstroem
Tr[quadrupol] -14396.422839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006180 eV
added-field ion interaction 29.918273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57314E+00 rms(broyden)= 0.57313E+00
rms(prec ) = 0.59153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
2.2105 2.2105 1.1710 1.1710 0.6226 0.6226 0.6778 0.5906 0.1158 0.3229
0.3180 0.2766 0.1961 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.56439653
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403209.70879484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40569025
PAW double counting = 61742.76192903 -60120.09347577
entropy T*S EENTRO = -0.02139040
eigenvalues EBANDS = -2432.73897962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.70215835 eV
energy without entropy = -392.68076795 energy(sigma->0) = -392.69502821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) :-0.2870689E+01 (-0.7038115E-01)
number of electron 674.0000010 magnetization 36.9381583
augmentation part 200.2869434 magnetization 24.7997603
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.413458 electrons x Angstroem
Tr[quadrupol] -14396.841609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005001 eV
added-field ion interaction 25.679281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54559E+00 rms(broyden)= 0.54558E+00
rms(prec ) = 0.56620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
2.4313 2.4313 1.3448 1.3448 0.6257 0.6257 0.6914 0.6914 0.4721 0.1158
0.3076 0.2903 0.2688 0.1965 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.32658365
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403216.44442310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.38470507
PAW double counting = 61677.97819409 -60055.24244304
entropy T*S EENTRO = -0.02179501
eigenvalues EBANDS = -2422.68213534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.57284721 eV
energy without entropy = -395.55105220 energy(sigma->0) = -395.56558221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.3394745E+01 (-0.9605242E-01)
number of electron 674.0000010 magnetization 31.7957083
augmentation part 200.2544944 magnetization 20.8324726
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.340911 electrons x Angstroem
Tr[quadrupol] -14397.592994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003400 eV
added-field ion interaction 20.156355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52349E+00 rms(broyden)= 0.52348E+00
rms(prec ) = 0.55647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
3.4963 2.2287 1.4948 1.4948 0.7716 0.7716 0.6330 0.6330 0.5023 0.1158
0.3891 0.3021 0.3021 0.2505 0.1959 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.80525898
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403231.50169582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.98869733
PAW double counting = 61626.51318116 -60003.62236822
entropy T*S EENTRO = -0.01461696
eigenvalues EBANDS = -2403.26451528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.96759232 eV
energy without entropy = -398.95297536 energy(sigma->0) = -398.96272000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12886
total energy-change (2. order) :-0.4666207E+01 (-0.1737283E+00)
number of electron 674.0000010 magnetization 26.1770981
augmentation part 200.0557974 magnetization 17.0152370
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.161285 electrons x Angstroem
Tr[quadrupol] -14399.721935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction 8.573548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49694E+00 rms(broyden)= 0.49693E+00
rms(prec ) = 0.52977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
4.6690 2.2804 1.5924 1.5924 0.8277 0.8277 0.6311 0.6311 0.5428 0.5428
0.1158 0.3219 0.2957 0.2957 0.2491 0.1969 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22509088
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403274.15893483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62050189
PAW double counting = 61557.01949994 -59933.47232194
entropy T*S EENTRO = -0.01598229
eigenvalues EBANDS = -2350.98011902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63379889 eV
energy without entropy = -403.61781661 energy(sigma->0) = -403.62847146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13161
total energy-change (2. order) :-0.3945284E+01 (-0.1639937E+00)
number of electron 674.0000010 magnetization 21.8766623
augmentation part 199.8948465 magnetization 15.0821853
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.098779 electrons x Angstroem
Tr[quadrupol] -14402.682787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -3.187828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51664E+00 rms(broyden)= 0.51662E+00
rms(prec ) = 0.54025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
5.1011 2.3328 1.6334 1.6334 0.8453 0.8453 0.6283 0.6283 0.5588 0.5588
0.1158 0.3189 0.2947 0.2947 0.2518 0.2006 0.2006 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46419049
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403320.23394341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55300328
PAW double counting = 61462.71092176 -59838.54133024
entropy T*S EENTRO = -0.02777523
eigenvalues EBANDS = -2294.63261638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57908327 eV
energy without entropy = -407.55130804 energy(sigma->0) = -407.56982486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.1547989E+01 (-0.6857863E-01)
number of electron 674.0000010 magnetization 21.1834810
augmentation part 199.8660039 magnetization 16.3808333
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.247622 electrons x Angstroem
Tr[quadrupol] -14404.396135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction -17.595892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52052E+00 rms(broyden)= 0.52051E+00
rms(prec ) = 0.53087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
5.0441 2.3191 1.6181 1.6181 0.8511 0.8511 0.6287 0.6287 0.5616 0.5616
0.1158 0.3240 0.2965 0.2965 0.2520 0.2135 0.1950 0.2028 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.05461761
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403346.24286750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32095198
PAW double counting = 61390.34930140 -59765.94649535
entropy T*S EENTRO = -0.02877403
eigenvalues EBANDS = -2254.76227249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12707191 eV
energy without entropy = -409.09829788 energy(sigma->0) = -409.11748056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.3065862E+00 (-0.3605793E-02)
number of electron 674.0000010 magnetization 22.3363290
augmentation part 199.8626587 magnetization 17.8692526
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.314333 electrons x Angstroem
Tr[quadrupol] -14404.982187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002891 eV
added-field ion interaction -13.895686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50900E+00 rms(broyden)= 0.50900E+00
rms(prec ) = 0.52075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
4.9895 2.2853 1.5964 1.5964 0.7404 0.8728 0.8728 0.6285 0.6285 0.5681
0.5681 0.1158 0.3237 0.3068 0.2872 0.2872 0.2460 0.1957 0.2022 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.75372677
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403348.44382838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03285526
PAW double counting = 61380.66212276 -59756.26572398
entropy T*S EENTRO = -0.02688818
eigenvalues EBANDS = -2256.27438879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43365808 eV
energy without entropy = -409.40676989 energy(sigma->0) = -409.42469535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.2453376E+00 (-0.2809688E-02)
number of electron 674.0000010 magnetization 24.8885904
augmentation part 199.8792285 magnetization 19.7319772
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.288442 electrons x Angstroem
Tr[quadrupol] -14404.565832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction -8.448102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49798E+00 rms(broyden)= 0.49798E+00
rms(prec ) = 0.51839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
5.0087 2.0971 2.2792 1.5956 1.5956 0.8923 0.8923 0.6274 0.6274 0.5950
0.5950 0.4149 0.4149 0.1158 0.2986 0.2877 0.2877 0.2466 0.1965 0.2013
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20176721
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403341.95142645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24864046
PAW double counting = 61397.64197524 -59773.29893758
entropy T*S EENTRO = -0.03000272
eigenvalues EBANDS = -2268.12880308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18832043 eV
energy without entropy = -409.15831772 energy(sigma->0) = -409.17831953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) : 0.4093347E+00 (-0.9574887E-02)
number of electron 674.0000010 magnetization 29.0252566
augmentation part 199.9115526 magnetization 22.2609816
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.243123 electrons x Angstroem
Tr[quadrupol] -14403.544764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001729 eV
added-field ion interaction -4.219221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46460E+00 rms(broyden)= 0.46459E+00
rms(prec ) = 0.50648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
5.6886 4.0292 2.2871 1.6159 1.6159 0.9748 0.9748 0.6281 0.6281 0.6845
0.6845 0.4711 0.4711 0.1158 0.3218 0.3001 0.3001 0.2646 0.2457 0.1964
0.2014 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43135373
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403328.64042255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69615955
PAW double counting = 61425.58344165 -59801.31393554
entropy T*S EENTRO = -0.02653811
eigenvalues EBANDS = -2285.63751095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77898573 eV
energy without entropy = -408.75244762 energy(sigma->0) = -408.77013969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13354
total energy-change (2. order) : 0.3189242E+00 (-0.1937918E-01)
number of electron 674.0000010 magnetization 31.9904937
augmentation part 199.9330272 magnetization 23.1348112
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.227466 electrons x Angstroem
Tr[quadrupol] -14402.772738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -2.590161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48794E+00 rms(broyden)= 0.48792E+00
rms(prec ) = 0.52067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
5.8762 5.8695 2.3163 1.5935 1.5935 1.0363 1.0363 0.6288 0.6288 0.6614
0.6614 0.5603 0.5603 0.1158 0.3485 0.3034 0.2865 0.2865 0.2465 0.1964
0.2011 0.2204 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06062890
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403321.13711643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35158599
PAW double counting = 61457.86858613 -59833.66470592
entropy T*S EENTRO = -0.00975902
eigenvalues EBANDS = -2295.05774769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46006156 eV
energy without entropy = -408.45030253 energy(sigma->0) = -408.45680855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) : 0.3825195E+00 (-0.8319418E-02)
number of electron 674.0000010 magnetization 30.8787889
augmentation part 199.9345668 magnetization 21.1660229
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.207992 electrons x Angstroem
Tr[quadrupol] -14402.377294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction -1.747835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57450E+00 rms(broyden)= 0.57449E+00
rms(prec ) = 0.58642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
5.9721 5.4546 2.3072 1.6009 1.6009 1.0305 1.0305 0.6287 0.6287 0.6676
0.6676 0.5495 0.5495 0.1158 0.3485 0.3030 0.2867 0.2867 0.2466 0.1964
0.2012 0.2215 0.1644 0.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90320337
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403318.47432987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99765336
PAW double counting = 61475.33724046 -59851.14041678
entropy T*S EENTRO = -0.01070151
eigenvalues EBANDS = -2298.81865757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07754207 eV
energy without entropy = -408.06684055 energy(sigma->0) = -408.07397490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.4027162E+00 (-0.1005548E-02)
number of electron 674.0000010 magnetization 19.5371972
augmentation part 199.9308671 magnetization 10.1067055
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.226334 electrons x Angstroem
Tr[quadrupol] -14402.709139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001499 eV
added-field ion interaction -1.901971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54281E+00 rms(broyden)= 0.54281E+00
rms(prec ) = 0.55751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
9.7822 1.9285 1.9285 2.1823 1.7276 1.7276 1.0410 1.0410 0.6288 0.6288
0.6628 0.6628 0.6033 0.6033 0.1158 0.3710 0.3087 0.2957 0.2957 0.2561
0.2451 0.1963 0.2009 0.2009 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74883348
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403321.67042003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53261010
PAW double counting = 61467.38176197 -59843.17046682
entropy T*S EENTRO = -0.01156160
eigenvalues EBANDS = -2295.41948182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48025824 eV
energy without entropy = -408.46869664 energy(sigma->0) = -408.47640438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16201
total energy-change (2. order) :-0.1201787E+01 (-0.7989816E-01)
number of electron 674.0000010 magnetization 14.1121665
augmentation part 199.8998770 magnetization 9.1742136
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.497196 electrons x Angstroem
Tr[quadrupol] -14407.243453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007232 eV
added-field ion interaction -7.145017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53524E+00 rms(broyden)= 0.53521E+00
rms(prec ) = 0.54068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
12.6339 2.2709 2.2709 2.1046 1.8340 1.8340 1.0497 1.0497 0.6286 0.6286
0.7226 0.7226 0.5754 0.5754 0.1158 0.3890 0.3890 0.3039 0.2974 0.2974
0.2559 0.2446 0.2014 0.1963 0.1940 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50005511
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403369.60912882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98675871
PAW double counting = 61390.42153232 -59766.36628115
entropy T*S EENTRO = -0.03168026
eigenvalues EBANDS = -2241.71176753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68204514 eV
energy without entropy = -409.65036488 energy(sigma->0) = -409.67148506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14230
total energy-change (2. order) :-0.1081423E+01 (-0.1467935E-01)
number of electron 674.0000010 magnetization 7.3917433
augmentation part 199.8795684 magnetization 4.8983804
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.567394 electrons x Angstroem
Tr[quadrupol] -14407.512524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009418 eV
added-field ion interaction -31.854263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56107E+00 rms(broyden)= 0.56105E+00
rms(prec ) = 0.57937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
15.0792 2.3478 2.3478 2.1192 1.8661 1.8661 1.0619 1.0619 0.6284 0.6284
0.7106 0.7106 0.5970 0.5970 0.4001 0.4001 0.1158 0.3276 0.3047 0.3047
0.2781 0.2496 0.2462 0.2013 0.1965 0.1949 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.78862261
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403369.49107669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70035967
PAW double counting = 61390.92652212 -59767.32101892
entropy T*S EENTRO = -0.00701331
eigenvalues EBANDS = -2216.48832985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76346790 eV
energy without entropy = -410.75645458 energy(sigma->0) = -410.76113013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14156
total energy-change (2. order) :-0.7531437E+00 (-0.1556998E-01)
number of electron 674.0000010 magnetization 5.5891184
augmentation part 199.8995264 magnetization 4.4510659
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.682350 electrons x Angstroem
Tr[quadrupol] -14409.331312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013621 eV
added-field ion interaction -26.092829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35663E+00 rms(broyden)= 0.35662E+00
rms(prec ) = 0.39761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
15.4312 2.3478 2.3478 2.1193 1.8646 1.8646 1.0640 1.0640 0.6284 0.6284
0.7083 0.7083 0.6074 0.6074 0.3872 0.3872 0.1158 0.3155 0.3106 0.3106
0.2698 0.2446 0.2446 0.2011 0.1958 0.1977 0.1645 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54585368
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403372.02426005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82948039
PAW double counting = 61357.32983883 -59733.91046463
entropy T*S EENTRO = 0.01760842
eigenvalues EBANDS = -2219.43313469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51661158 eV
energy without entropy = -411.53422000 energy(sigma->0) = -411.52248106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2088137E+00 (-0.1944691E-02)
number of electron 674.0000010 magnetization 5.8695526
augmentation part 199.9193894 magnetization 4.9388433
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.697563 electrons x Angstroem
Tr[quadrupol] -14410.009412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014235 eV
added-field ion interaction -20.430744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26614E+00 rms(broyden)= 0.26614E+00
rms(prec ) = 0.29305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
15.3730 2.3862 2.3862 2.0698 1.8798 1.8798 1.0584 1.0584 0.6283 0.6283
0.6913 0.6913 0.6231 0.6231 0.4270 0.4270 0.1158 0.3975 0.3975 0.3043
0.3001 0.3001 0.2641 0.2448 0.2448 0.1645 0.2013 0.1964 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.20732406
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403371.21386833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56542240
PAW double counting = 61345.37040735 -59722.02174425
entropy T*S EENTRO = 0.01138143
eigenvalues EBANDS = -2225.77281443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72542529 eV
energy without entropy = -411.73680672 energy(sigma->0) = -411.72921910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.9394311E-01 (-0.5831730E-03)
number of electron 674.0000010 magnetization 6.1509163
augmentation part 199.9371798 magnetization 5.2153723
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.674096 electrons x Angstroem
Tr[quadrupol] -14409.855579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013294 eV
added-field ion interaction -17.732193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25736E+00 rms(broyden)= 0.25736E+00
rms(prec ) = 0.27829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
16.7174 2.5276 2.5276 2.0281 2.0281 1.8087 1.0311 1.0311 0.9152 0.9152
0.6286 0.6286 0.6717 0.6717 0.5986 0.5986 0.4452 0.4299 0.1158 0.3316
0.3017 0.2948 0.2948 0.2537 0.2451 0.2014 0.1964 0.1946 0.1646 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.90681664
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403365.09006261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43846005
PAW double counting = 61353.03247632 -59729.81971532
entropy T*S EENTRO = 0.01178693
eigenvalues EBANDS = -2234.42759689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81936840 eV
energy without entropy = -411.83115533 energy(sigma->0) = -411.82329738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12189
total energy-change (2. order) :-0.2912713E+00 (-0.2407812E-02)
number of electron 674.0000010 magnetization 3.4837984
augmentation part 199.9952417 magnetization 2.5703109
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.585253 electrons x Angstroem
Tr[quadrupol] -14408.175000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010021 eV
added-field ion interaction -32.856891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24448E+00 rms(broyden)= 0.24447E+00
rms(prec ) = 0.26876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
19.9906 2.2481 2.2481 2.2692 2.2692 1.6412 1.3650 1.3650 0.9894 0.9894
0.6293 0.6293 0.6181 0.6181 0.5503 0.5503 0.5227 0.5227 0.1158 0.3602
0.3056 0.2930 0.2909 0.2909 0.2530 0.2450 0.2014 0.1964 0.1943 0.1645
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.78539174
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403336.15398849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96333327
PAW double counting = 61392.49873629 -59769.95217141
entropy T*S EENTRO = 0.01259809
eigenvalues EBANDS = -2247.39300566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11063970 eV
energy without entropy = -412.12323779 energy(sigma->0) = -412.11483906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13041
total energy-change (2. order) :-0.3696014E+00 (-0.3630834E-02)
number of electron 674.0000010 magnetization 2.2208349
augmentation part 200.0508705 magnetization 1.7318683
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.578698 electrons x Angstroem
Tr[quadrupol] -14408.488850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009797 eV
added-field ion interaction -22.129191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13354E+00 rms(broyden)= 0.13353E+00
rms(prec ) = 0.15066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
21.4236 2.1510 2.1510 2.3634 2.3634 1.5410 1.5410 1.5824 1.0628 1.0628
0.6294 0.6294 0.6134 0.6134 0.6331 0.5259 0.5259 0.5120 0.4398 0.1158
0.3573 0.3045 0.2965 0.2965 0.2674 0.2513 0.2455 0.2014 0.1964 0.1943
0.1645 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.51331521
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403314.08736466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39139010
PAW double counting = 61391.03767587 -59768.91026499
entropy T*S EENTRO = 0.00195315
eigenvalues EBANDS = -2279.55541226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48024110 eV
energy without entropy = -412.48219424 energy(sigma->0) = -412.48089214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12291
total energy-change (2. order) :-0.3258007E+00 (-0.2139577E-02)
number of electron 674.0000010 magnetization 1.6150354
augmentation part 200.0793823 magnetization 1.4004688
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.537010 electrons x Angstroem
Tr[quadrupol] -14407.865331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008437 eV
added-field ion interaction -30.148492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12960E+00 rms(broyden)= 0.12959E+00
rms(prec ) = 0.15093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
21.8163 2.4933 2.4933 2.0911 2.0911 1.6337 1.6337 1.5110 1.1048 1.1048
0.6291 0.6291 0.6633 0.6633 0.6257 0.5327 0.5327 0.4968 0.4968 0.1158
0.3608 0.3231 0.3017 0.2917 0.2917 0.2523 0.2523 0.2434 0.2014 0.1964
0.1944 0.1645 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.49537493
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403297.22481750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95798102
PAW double counting = 61381.57816079 -59759.57657864
entropy T*S EENTRO = 0.00001983
eigenvalues EBANDS = -2288.16464875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80604184 eV
energy without entropy = -412.80606168 energy(sigma->0) = -412.80604846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.1166245E+00 (-0.1184385E-02)
number of electron 674.0000010 magnetization 1.4659452
augmentation part 200.0933160 magnetization 1.3802861
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.476418 electrons x Angstroem
Tr[quadrupol] -14406.927655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006640 eV
added-field ion interaction -31.011126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10555E+00 rms(broyden)= 0.10555E+00
rms(prec ) = 0.12820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
21.9880 2.6205 2.6205 2.0648 2.0648 1.6992 1.6992 1.4934 1.1021 1.1021
0.6288 0.6288 0.6970 0.6970 0.6118 0.5472 0.5472 0.5004 0.5004 0.4193
0.1158 0.3702 0.3060 0.3060 0.2925 0.2925 0.2545 0.2428 0.2428 0.2014
0.1964 0.1943 0.1645 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.63453786
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403276.60748226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73238417
PAW double counting = 61387.24470467 -59765.41119094
entropy T*S EENTRO = -0.00153846
eigenvalues EBANDS = -2307.64254786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92266634 eV
energy without entropy = -412.92112788 energy(sigma->0) = -412.92215352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.9956238E-01 (-0.6016330E-03)
number of electron 674.0000010 magnetization 1.3425237
augmentation part 200.1034650 magnetization 1.2910439
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.437106 electrons x Angstroem
Tr[quadrupol] -14406.252347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005590 eV
added-field ion interaction -28.452214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85135E-01 rms(broyden)= 0.85134E-01
rms(prec ) = 0.10005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
22.2103 2.7806 2.7806 2.0554 2.0554 1.7305 1.7305 1.5367 1.0704 1.0704
0.8112 0.8112 0.6289 0.6289 0.6233 0.5849 0.5849 0.5388 0.5162 0.5162
0.1158 0.3675 0.3166 0.3079 0.2934 0.2934 0.2592 0.2497 0.2459 0.2014
0.1964 0.1943 0.1645 0.1708 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.19449957
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403259.28014665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55379796
PAW double counting = 61392.40034506 -59770.66482336
entropy T*S EENTRO = -0.00141932
eigenvalues EBANDS = -2327.35294846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02222872 eV
energy without entropy = -413.02080940 energy(sigma->0) = -413.02175561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.1382165E+00 (-0.1111091E-02)
number of electron 674.0000010 magnetization 1.2370419
augmentation part 200.1162353 magnetization 1.2173166
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.373765 electrons x Angstroem
Tr[quadrupol] -14405.073580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -24.329181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64442E-01 rms(broyden)= 0.64440E-01
rms(prec ) = 0.70362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
22.4099 2.8091 2.8091 2.0585 2.0585 1.6725 1.6725 1.6500 0.9982 0.9982
0.9337 0.9337 0.6290 0.6290 0.7202 0.6192 0.6192 0.4942 0.4942 0.5213
0.1158 0.4009 0.3562 0.3262 0.3016 0.2923 0.2923 0.2543 0.2479 0.2451
0.2014 0.1964 0.1944 0.1645 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.31903515
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403229.61407347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30036946
PAW double counting = 61396.69911470 -59775.04316929
entropy T*S EENTRO = -0.00193206
eigenvalues EBANDS = -2360.94825618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16044523 eV
energy without entropy = -413.15851316 energy(sigma->0) = -413.15980120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.8176834E-01 (-0.7323962E-03)
number of electron 674.0000010 magnetization 0.9395158
augmentation part 200.1228865 magnetization 0.9339423
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.325038 electrons x Angstroem
Tr[quadrupol] -14404.183938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003091 eV
added-field ion interaction -20.187642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59531E-01 rms(broyden)= 0.59530E-01
rms(prec ) = 0.65266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
22.6238 2.9153 2.9153 2.0686 2.0686 2.0592 1.5494 1.5494 1.4555 1.0445
1.0445 0.7608 0.7608 0.6290 0.6290 0.6266 0.6266 0.5204 0.5204 0.5337
0.5337 0.1158 0.3616 0.3616 0.3055 0.2957 0.2957 0.2812 0.2548 0.2454
0.2454 0.2014 0.1964 0.1943 0.1645 0.1711 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.46157077
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403206.28177545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14040297
PAW double counting = 61396.23173076 -59774.56646183
entropy T*S EENTRO = -0.00162093
eigenvalues EBANDS = -2388.35452633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24221357 eV
energy without entropy = -413.24059264 energy(sigma->0) = -413.24167326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.9592475E-01 (-0.9531551E-03)
number of electron 674.0000010 magnetization 0.6270513
augmentation part 200.1295304 magnetization 0.6408914
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.265505 electrons x Angstroem
Tr[quadrupol] -14403.113469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002062 eV
added-field ion interaction -15.697959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57008E-01 rms(broyden)= 0.57007E-01
rms(prec ) = 0.66042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
22.6972 2.9292 2.9292 2.6930 2.0791 2.0791 1.5778 1.5778 1.5706 1.0730
1.0730 0.7849 0.7849 0.6290 0.6290 0.6154 0.6154 0.5661 0.5661 0.5147
0.5147 0.4938 0.1158 0.3673 0.3262 0.3040 0.2947 0.2947 0.2785 0.2538
0.2448 0.2448 0.2014 0.1964 0.1943 0.1645 0.1711 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95228232
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403180.18372653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96451373
PAW double counting = 61396.25062299 -59774.55332529
entropy T*S EENTRO = -0.00168094
eigenvalues EBANDS = -2418.89529107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33813831 eV
energy without entropy = -413.33645738 energy(sigma->0) = -413.33757800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.7899617E-01 (-0.1046008E-02)
number of electron 674.0000010 magnetization 0.4768788
augmentation part 200.1379550 magnetization 0.5032181
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.207353 electrons x Angstroem
Tr[quadrupol] -14401.930627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001258 eV
added-field ion interaction -11.022438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42134E-01 rms(broyden)= 0.42133E-01
rms(prec ) = 0.48453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
22.5717 4.8161 2.6538 2.6538 2.0864 2.0864 1.7103 1.6348 1.6348 1.1130
1.1130 0.8562 0.8562 0.6290 0.6290 0.7031 0.6173 0.6173 0.5883 0.5883
0.5046 0.5046 0.1158 0.3778 0.3679 0.3137 0.3026 0.2947 0.2947 0.2721
0.2531 0.2445 0.2445 0.2014 0.1964 0.1943 0.1645 0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62860799
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403152.41298780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80691421
PAW double counting = 61398.40671607 -59776.68369885
entropy T*S EENTRO = -0.00190207
eigenvalues EBANDS = -2451.28925050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41713449 eV
energy without entropy = -413.41523242 energy(sigma->0) = -413.41650046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.1071579E+00 (-0.1344660E-02)
number of electron 674.0000010 magnetization 0.3382349
augmentation part 200.1443312 magnetization 0.3245340
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152102 electrons x Angstroem
Tr[quadrupol] -14400.451511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction -5.816339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42292E-01
rms(prec ) = 0.48526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
22.4881 6.6129 2.6460 2.6460 2.0880 2.0880 1.7738 1.6525 1.6525 1.0770
1.0770 0.9900 0.9900 0.6290 0.6290 0.7287 0.6424 0.6424 0.5798 0.5798
0.5004 0.5004 0.5327 0.1158 0.3719 0.3589 0.3089 0.3025 0.2933 0.2933
0.2693 0.2536 0.2445 0.2445 0.2014 0.1964 0.1943 0.1645 0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83528772
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403120.27221685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63644932
PAW double counting = 61406.70276982 -59784.94492264
entropy T*S EENTRO = -0.00212384
eigenvalues EBANDS = -2488.60800236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52429234 eV
energy without entropy = -413.52216850 energy(sigma->0) = -413.52358440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.5600741E-01 (-0.4353583E-03)
number of electron 674.0000010 magnetization 0.0899011
augmentation part 200.1422137 magnetization 0.0701372
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.143718 electrons x Angstroem
Tr[quadrupol] -14399.955120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction -4.638114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35816E-01 rms(broyden)= 0.35816E-01
rms(prec ) = 0.43628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
22.5608 8.0396 2.6977 2.6977 2.0862 2.0862 1.8514 1.6316 1.6316 1.2796
1.0561 1.0561 0.9063 0.6290 0.6290 0.7629 0.6685 0.6685 0.6036 0.6036
0.5614 0.5012 0.5012 0.1158 0.3946 0.3641 0.3205 0.3035 0.2953 0.2953
0.2905 0.2690 0.2531 0.2443 0.2443 0.2014 0.1964 0.1943 0.1645 0.1711
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01358539
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403110.47496016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58070893
PAW double counting = 61410.08104348 -59788.28731832
entropy T*S EENTRO = -0.00203727
eigenvalues EBANDS = -2499.61978827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58029975 eV
energy without entropy = -413.57826247 energy(sigma->0) = -413.57962066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10946
total energy-change (2. order) :-0.5402353E-01 (-0.1970363E-03)
number of electron 674.0000010 magnetization -0.0417939
augmentation part 200.1390329 magnetization -0.0307485
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.152144 electrons x Angstroem
Tr[quadrupol] -14399.876093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction -4.456096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22793E-01 rms(broyden)= 0.22793E-01
rms(prec ) = 0.26426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
22.6271 8.7226 2.7415 2.7415 2.0852 2.0852 1.8641 1.6235 1.6235 1.4685
1.0690 1.0690 0.8817 0.8817 0.6290 0.6290 0.6816 0.6816 0.6137 0.6137
0.5417 0.5417 0.5000 0.5000 0.1158 0.3691 0.3691 0.3072 0.3072 0.2941
0.2941 0.2760 0.2569 0.2537 0.2443 0.2443 0.2014 0.1964 0.1943 0.1645
0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19553040
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403109.28195157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54289082
PAW double counting = 61410.06068678 -59788.23423428
entropy T*S EENTRO = -0.00182256
eigenvalues EBANDS = -2501.04388935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63432328 eV
energy without entropy = -413.63250072 energy(sigma->0) = -413.63371576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.2610713E-01 (-0.7651105E-04)
number of electron 674.0000010 magnetization -0.0686212
augmentation part 200.1375092 magnetization -0.0339929
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.162969 electrons x Angstroem
Tr[quadrupol] -14399.923310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction -4.773169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17981E-01 rms(broyden)= 0.17980E-01
rms(prec ) = 0.19442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
22.5998 9.4723 2.7939 2.7939 2.0861 2.0861 1.9658 1.6476 1.6476 1.4393
1.1573 1.1029 1.1029 0.8200 0.6290 0.6290 0.7096 0.7096 0.6141 0.6141
0.5758 0.5758 0.5000 0.5000 0.4371 0.1158 0.3663 0.3470 0.3138 0.3018
0.2942 0.2942 0.2707 0.2546 0.2506 0.2444 0.2444 0.2014 0.1964 0.1943
0.1645 0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87835795
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403111.03827814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53092741
PAW double counting = 61409.46280307 -59787.62747242
entropy T*S EENTRO = -0.00171211
eigenvalues EBANDS = -2498.99352264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66043041 eV
energy without entropy = -413.65871829 energy(sigma->0) = -413.65985970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.3206776E-01 (-0.8158573E-04)
number of electron 674.0000010 magnetization -0.0211346
augmentation part 200.1352891 magnetization 0.0174012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.175787 electrons x Angstroem
Tr[quadrupol] -14399.939767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction -5.148584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12474E-01 rms(broyden)= 0.12474E-01
rms(prec ) = 0.13772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
22.6510 10.6155 2.9411 2.9411 2.0861 2.0861 2.1321 1.6545 1.6545 1.4786
1.4786 1.0867 1.0867 0.8646 0.8646 0.6290 0.6290 0.6455 0.6455 0.6251
0.6251 0.5739 0.5739 0.5003 0.5003 0.1158 0.3795 0.3634 0.3268 0.3038
0.3038 0.2943 0.2943 0.2706 0.2536 0.2470 0.2445 0.2445 0.2014 0.1964
0.1943 0.1645 0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50281594
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403112.86282400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51514592
PAW double counting = 61410.22232414 -59788.39071978
entropy T*S EENTRO = -0.00168026
eigenvalues EBANDS = -2496.80602661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69249817 eV
energy without entropy = -413.69081791 energy(sigma->0) = -413.69193808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.4737174E-01 (-0.6060389E-04)
number of electron 674.0000010 magnetization -0.0186009
augmentation part 200.1321865 magnetization 0.0031910
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.190640 electrons x Angstroem
Tr[quadrupol] -14399.943043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -5.583596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10509E-01 rms(broyden)= 0.10509E-01
rms(prec ) = 0.13432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
22.9393 10.4354 2.7451 1.8523 1.8523 2.1758 2.1758 1.6668 1.6668 1.0835
0.9566 0.9566 0.8002 0.8002 0.5958 0.5958 0.5836 0.5836 0.6128 0.5361
0.5361 0.4676 0.3706 0.3706 0.1316 0.3212 0.3077 0.2946 0.2946 0.1664
0.1709 0.1867 0.1936 0.2018 0.1968 0.2694 0.2512 0.2432 0.2481 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06764417
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403114.91128259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48590765
PAW double counting = 61411.42976953 -59789.60603238
entropy T*S EENTRO = -0.00171441
eigenvalues EBANDS = -2494.33262835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73986991 eV
energy without entropy = -413.73815550 energy(sigma->0) = -413.73929844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.8433176E-02 (-0.2435043E-04)
number of electron 674.0000010 magnetization 0.0008071
augmentation part 200.1287318 magnetization 0.0159500
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.206115 electrons x Angstroem
Tr[quadrupol] -14399.642742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction -14.646412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70108E-02 rms(broyden)= 0.70101E-02
rms(prec ) = 0.90931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
22.8144 10.9919 2.7766 2.2863 2.2863 1.8460 1.8460 1.6733 1.6733 1.1201
1.1201 0.8701 0.8701 0.8569 0.6180 0.6180 0.6522 0.6522 0.6028 0.5375
0.5375 0.5284 0.1311 0.3792 0.3722 0.3431 0.1664 0.1709 0.1870 0.1939
0.2018 0.1970 0.3172 0.2974 0.2974 0.2941 0.2693 0.2513 0.2431 0.2476
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00464891
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403119.72354219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49999936
PAW double counting = 61410.25510874 -59788.41735825
entropy T*S EENTRO = -0.00170456
eigenvalues EBANDS = -2480.49392156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74830309 eV
energy without entropy = -413.74659853 energy(sigma->0) = -413.74773490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9570
total energy-change (2. order) :-0.1782734E-01 (-0.1139128E-04)
number of electron 674.0000010 magnetization 0.0118001
augmentation part 200.1268019 magnetization 0.0198478
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.218239 electrons x Angstroem
Tr[quadrupol] -14399.456720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -20.065950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86741E-02 rms(broyden)= 0.86738E-02
rms(prec ) = 0.12344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
22.6894 11.3519 2.8527 2.3436 2.3436 1.8523 1.8523 1.6575 1.6575 1.2349
1.2349 0.9395 0.9395 0.8241 0.6489 0.6489 0.6846 0.6846 0.6047 0.5465
0.5465 0.5020 0.4781 0.1277 0.3793 0.3624 0.3340 0.1709 0.1664 0.1833
0.1936 0.1964 0.2019 0.3149 0.2965 0.2965 0.2845 0.2683 0.2520 0.2431
0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58495998
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403121.82890002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49017910
PAW double counting = 61409.69882422 -59787.86566193
entropy T*S EENTRO = -0.00175557
eigenvalues EBANDS = -2472.97224268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76613042 eV
energy without entropy = -413.76437485 energy(sigma->0) = -413.76554523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9341
total energy-change (2. order) :-0.1111736E-01 (-0.8592155E-05)
number of electron 674.0000010 magnetization 0.0117033
augmentation part 200.1255458 magnetization 0.0154947
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.227923 electrons x Angstroem
Tr[quadrupol] -14399.408863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001520 eV
added-field ion interaction -22.996432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66769E-02 rms(broyden)= 0.66767E-02
rms(prec ) = 0.96917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
22.6366 11.6594 3.1328 1.8602 1.8602 2.3584 2.3584 1.6381 1.6381 1.5152
1.3534 0.9865 0.9865 0.8256 0.6513 0.6513 0.7297 0.7297 0.5885 0.5885
0.5476 0.5476 0.5112 0.1276 0.3877 0.3615 0.3546 0.1664 0.1709 0.1828
0.1937 0.1965 0.2018 0.3199 0.3126 0.2944 0.2921 0.2750 0.2664 0.2523
0.2433 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65435166
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403123.83761828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48538992
PAW double counting = 61408.63139480 -59786.79842239
entropy T*S EENTRO = -0.00175434
eigenvalues EBANDS = -2468.03905563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77724778 eV
energy without entropy = -413.77549344 energy(sigma->0) = -413.77666300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8600
total energy-change (2. order) :-0.5499112E-02 (-0.5188890E-05)
number of electron 674.0000010 magnetization -0.0013220
augmentation part 200.1255466 magnetization 0.0004572
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.234307 electrons x Angstroem
Tr[quadrupol] -14399.419306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -24.339712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34010E-02 rms(broyden)= 0.34005E-02
rms(prec ) = 0.45064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
22.7506 11.8252 3.5956 2.3583 2.3583 1.8463 1.8463 1.8754 1.6582 1.6582
1.2947 0.9814 0.9814 0.8100 0.7611 0.7611 0.6415 0.6415 0.6138 0.6138
0.5373 0.5373 0.5491 0.5000 0.1147 0.3828 0.3648 0.3531 0.1664 0.1709
0.1767 0.1939 0.1965 0.2016 0.3194 0.3013 0.2938 0.2916 0.2690 0.2523
0.2523 0.2431 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.31098531
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403125.26518430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48299885
PAW double counting = 61407.16985922 -59785.33363738
entropy T*S EENTRO = -0.00172158
eigenvalues EBANDS = -2465.27451350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78274690 eV
energy without entropy = -413.78102532 energy(sigma->0) = -413.78217304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7579
total energy-change (2. order) :-0.2175519E-02 (-0.2614790E-05)
number of electron 674.0000010 magnetization 0.0038360
augmentation part 200.1261219 magnetization 0.0069430
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.239008 electrons x Angstroem
Tr[quadrupol] -14399.455867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001671 eV
added-field ion interaction -24.828020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24489E-02 rms(broyden)= 0.24486E-02
rms(prec ) = 0.29058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
17.0707 11.7442 3.6054 2.6028 1.7699 1.7699 1.6547 1.6547 1.5033 1.1870
1.1870 0.9068 0.9068 0.5944 0.5944 0.6599 0.6599 0.6243 0.5524 0.1270
0.4350 0.4050 0.4050 0.3712 0.3453 0.3453 0.1664 0.1708 0.1850 0.1936
0.2019 0.3186 0.2938 0.2970 0.2686 0.2514 0.2404 0.2425 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.82261253
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403126.29027136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48238016
PAW double counting = 61405.99162917 -59784.15435805
entropy T*S EENTRO = -0.00172144
eigenvalues EBANDS = -2463.76365989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78492241 eV
energy without entropy = -413.78320097 energy(sigma->0) = -413.78434860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6427
total energy-change (2. order) :-0.3235226E-03 (-0.1161672E-05)
number of electron 674.0000010 magnetization -0.0034760
augmentation part 200.1269851 magnetization -0.0016061
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.240531 electrons x Angstroem
Tr[quadrupol] -14399.464126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -24.986231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27692E-02 rms(broyden)= 0.27690E-02
rms(prec ) = 0.38397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
17.0860 11.8267 4.1956 2.6708 1.7668 1.7668 1.6857 1.6857 1.3565 1.2067
1.2067 1.0528 1.0528 0.6167 0.6167 0.6699 0.6699 0.6317 0.5716 0.5716
0.4580 0.1193 0.4223 0.3733 0.3733 0.3439 0.1664 0.1708 0.1808 0.1935
0.2021 0.3209 0.3075 0.2950 0.2849 0.2679 0.2377 0.2512 0.2426 0.2463
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66438020
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403126.50839451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48276019
PAW double counting = 61405.68550305 -59783.84923076
entropy T*S EENTRO = -0.00171413
eigenvalues EBANDS = -2463.38701644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78524594 eV
energy without entropy = -413.78353180 energy(sigma->0) = -413.78467456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6533
total energy-change (2. order) :-0.8647450E-03 (-0.8046517E-06)
number of electron 674.0000010 magnetization -0.0093675
augmentation part 200.1268708 magnetization -0.0061067
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.243751 electrons x Angstroem
Tr[quadrupol] -14399.538451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001738 eV
added-field ion interaction -24.593428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15548E-02 rms(broyden)= 0.15545E-02
rms(prec ) = 0.20287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
17.3614 11.8757 4.6318 2.7373 1.7672 1.7672 1.7477 1.6280 1.4202 1.4202
1.1814 1.1814 0.9086 0.7606 0.6057 0.6057 0.6858 0.6858 0.6321 0.5308
0.5308 0.1185 0.4180 0.4180 0.3613 0.3613 0.3492 0.1709 0.1664 0.1806
0.1936 0.2020 0.3204 0.3061 0.2969 0.2791 0.2680 0.2372 0.2514 0.2425
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.05713753
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403127.48003363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48424244
PAW double counting = 61405.12843807 -59783.29144126
entropy T*S EENTRO = -0.00170890
eigenvalues EBANDS = -2462.81121141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78611068 eV
energy without entropy = -413.78440178 energy(sigma->0) = -413.78554105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) :-0.5816392E-03 (-0.5260927E-06)
number of electron 674.0000010 magnetization -0.0180950
augmentation part 200.1267712 magnetization -0.0139663
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.246125 electrons x Angstroem
Tr[quadrupol] -14399.604947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction -24.098616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10063E-02 rms(broyden)= 0.10057E-02
rms(prec ) = 0.10952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
17.5246 11.8786 4.9885 2.7868 1.7641 1.7641 1.7772 1.6232 1.6232 1.4203
1.4203 0.9937 0.9937 0.8954 0.6094 0.6094 0.6754 0.6754 0.6384 0.6151
0.5678 0.1100 0.4288 0.4288 0.3921 0.3696 0.3494 0.1664 0.1709 0.1766
0.1937 0.2015 0.3268 0.3141 0.3037 0.2957 0.2777 0.2672 0.2369 0.2518
0.2422 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.55191577
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403128.23256196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48548068
PAW double counting = 61404.92835916 -59783.09154170
entropy T*S EENTRO = -0.00170435
eigenvalues EBANDS = -2462.55510640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78669232 eV
energy without entropy = -413.78498798 energy(sigma->0) = -413.78612421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6227
total energy-change (2. order) :-0.3636939E-03 (-0.3396239E-06)
number of electron 674.0000010 magnetization -0.0151914
augmentation part 200.1268111 magnetization -0.0100098
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.248099 electrons x Angstroem
Tr[quadrupol] -14399.663953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction -23.551678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11385E-02 rms(broyden)= 0.11380E-02
rms(prec ) = 0.12173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
17.5645 11.9530 5.1405 2.7806 1.7992 1.7992 1.7323 1.7323 1.5301 1.5301
1.5676 1.0725 1.0725 0.7975 0.7975 0.5930 0.5930 0.6864 0.6864 0.6399
0.5574 0.5574 0.1098 0.4199 0.4199 0.3709 0.3709 0.3477 0.1663 0.1709
0.1766 0.1938 0.2015 0.3241 0.3143 0.3029 0.2949 0.2672 0.2369 0.2517
0.2424 0.2457 0.2457 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.09882528
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403128.81135147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48617822
PAW double counting = 61404.96037349 -59783.12457870
entropy T*S EENTRO = -0.00170595
eigenvalues EBANDS = -2462.52326336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78705602 eV
energy without entropy = -413.78535006 energy(sigma->0) = -413.78648736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4714
total energy-change (2. order) :-0.1816086E-03 (-0.2031243E-06)
number of electron 674.0000010 magnetization -0.0030198
augmentation part 200.1268252 magnetization 0.0012379
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.249046 electrons x Angstroem
Tr[quadrupol] -14399.712132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001815 eV
added-field ion interaction -22.898491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90187E-03 rms(broyden)= 0.90129E-03
rms(prec ) = 0.10082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
13.2935 10.6585 5.2441 2.2382 2.2382 1.7407 1.7407 1.8375 1.6314 1.1961
0.9290 0.9290 0.8690 0.6628 0.6628 0.6771 0.6771 0.6586 0.5587 0.5253
0.1099 0.4146 0.3984 0.3735 0.1663 0.1709 0.1775 0.1939 0.3363 0.3363
0.3172 0.3073 0.2961 0.2784 0.2728 0.2612 0.2406 0.2406 0.2431 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75199828
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403129.12556973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48652189
PAW double counting = 61405.04367225 -59783.20836965
entropy T*S EENTRO = -0.00170680
eigenvalues EBANDS = -2462.86225034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78723762 eV
energy without entropy = -413.78553083 energy(sigma->0) = -413.78666869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6439
total energy-change (2. order) :-0.1762909E-03 (-0.4116565E-06)
number of electron 674.0000010 magnetization -0.0028978
augmentation part 200.1268086 magnetization -0.0013205
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.246998 electrons x Angstroem
Tr[quadrupol] -14400.357832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001785 eV
added-field ion interaction -10.182056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20359E-02 rms(broyden)= 0.20355E-02
rms(prec ) = 0.29975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
13.1775 10.6287 5.3720 1.7580 1.7580 2.2591 2.2591 1.8901 1.8901 1.2016
0.9338 0.9338 0.8569 0.6364 0.6364 0.7011 0.7011 0.6574 0.0423 0.5615
0.5615 0.5563 0.3994 0.3779 0.3779 0.1644 0.1663 0.1711 0.1938 0.3327
0.3239 0.3165 0.3074 0.2961 0.2760 0.2705 0.2611 0.2394 0.2394 0.2468
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46846260
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403129.36432849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48683698
PAW double counting = 61405.14496584 -59783.30982605
entropy T*S EENTRO = -0.00170345
eigenvalues EBANDS = -2475.34028783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78741391 eV
energy without entropy = -413.78571047 energy(sigma->0) = -413.78684610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) :-0.1895464E-04 (-0.6472288E-07)
number of electron 674.0000010 magnetization -0.0022644
augmentation part 200.1268104 magnetization -0.0009607
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.246532 electrons x Angstroem
Tr[quadrupol] -14400.700712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001778 eV
added-field ion interaction -3.542815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20400E-02 rms(broyden)= 0.20397E-02
rms(prec ) = 0.30485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
13.1723 10.6110 5.3935 1.7502 1.7502 2.1737 2.1737 2.1429 1.9719 1.1984
0.9409 0.9409 0.8091 0.8091 0.8481 0.5957 0.5957 0.6564 0.0481 0.6104
0.5955 0.5555 0.4230 0.4230 0.3947 0.3733 0.1712 0.1656 0.1664 0.1939
0.3215 0.3215 0.3183 0.3065 0.2961 0.2758 0.2696 0.2578 0.2383 0.2383
0.2425 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10771081
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403129.50222234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48712330
PAW double counting = 61405.14074984 -59783.30563978
entropy T*S EENTRO = -0.00170335
eigenvalues EBANDS = -2481.84191782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78743287 eV
energy without entropy = -413.78572952 energy(sigma->0) = -413.78686509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.3633315E-05 (-0.7648025E-08)
number of electron 674.0000010 magnetization -0.0022644
augmentation part 200.1268104 magnetization -0.0009607
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.246602 electrons x Angstroem
Tr[quadrupol] -14400.851270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001779 eV
added-field ion interaction -0.600758 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04976677
Ewald energy TEWEN = 353170.17783316
-Hartree energ DENC = -403129.53164046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48722554
PAW double counting = 61405.14539443 -59783.31030845
entropy T*S EENTRO = -0.00170508
eigenvalues EBANDS = -2484.75463573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78743650 eV
energy without entropy = -413.78573143 energy(sigma->0) = -413.78686814
--------------------------------------------------------------------------------------------------------
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 -73.8010 2 -73.7896 3 -73.7959 4 -73.8031 5 -73.8017
6 -73.8035 7 -73.8004 8 -73.8046 9 -73.8072 10 -73.7908
11 -73.7993 12 -73.7878 13 -73.8033 14 -73.7964 15 -73.8059
16 -73.7964 17 -74.3121 18 -74.3260 19 -74.3085 20 -74.3140
21 -74.3082 22 -74.3235 23 -74.3097 24 -74.3327 25 -74.3171
26 -74.3125 27 -74.3156 28 -74.3104 29 -74.3258 30 -74.3182
31 -74.3177 32 -74.3254 33 -74.3343 34 -74.3097 35 -74.3418
36 -74.3163 37 -74.3077 38 -74.3016 39 -74.3128 40 -74.3131
41 -74.3178 42 -74.3159 43 -74.3198 44 -74.3152 45 -74.3051
46 -74.3160 47 -74.3393 48 -74.3048 49 -73.8123 50 -73.7794
51 -73.8315 52 -73.7994 53 -73.8472 54 -73.7754 55 -73.8144
56 -73.8036 57 -73.7972 58 -73.7993 59 -73.7967 60 -73.8148
61 -73.8108 62 -73.8550 63 -73.7839 64 -73.7993 65 -38.0118
66 -38.1475 67 -39.2905 68 -39.8906 69 -75.3602 70 -76.0249
71 -77.5069 72 -76.6936 73 -95.2010
E-fermi : -0.1487 XC(G=0): -5.1521 alpha+bet : -5.3847
Fermi energy: -0.1486505000
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6708 1.00000
2 -21.1726 1.00000
3 -20.5050 1.00000
4 -18.4796 1.00000
5 -11.3628 1.00000
6 -9.7478 1.00000
7 -8.5790 1.00000
8 -8.4962 1.00000
9 -8.3663 1.00000
10 -7.9097 1.00000
11 -7.9094 1.00000
12 -7.9082 1.00000
13 -7.9046 1.00000
14 -7.9037 1.00000
15 -7.8994 1.00000
16 -7.5754 1.00000
17 -7.2647 1.00000
18 -7.2223 1.00000
19 -7.0642 1.00000
20 -6.9782 1.00000
21 -6.9769 1.00000
22 -6.9738 1.00000
23 -6.8357 1.00000
24 -6.8346 1.00000
25 -6.8340 1.00000
26 -6.8282 1.00000
27 -6.8203 1.00000
28 -6.8158 1.00000
29 -6.8152 1.00000
30 -6.8126 1.00000
31 -6.8124 1.00000
32 -6.3743 1.00000
33 -6.3727 1.00000
34 -6.3708 1.00000
35 -6.0854 1.00000
36 -6.0793 1.00000
37 -6.0737 1.00000
38 -6.0724 1.00000
39 -6.0706 1.00000
40 -6.0675 1.00000
41 -6.0651 1.00000
42 -6.0624 1.00000
43 -6.0613 1.00000
44 -6.0599 1.00000
45 -6.0577 1.00000
46 -6.0552 1.00000
47 -6.0550 1.00000
48 -6.0494 1.00000
49 -6.0484 1.00000
50 -5.9752 1.00000
51 -5.9668 1.00000
52 -5.9649 1.00000
53 -5.9104 1.00000
54 -5.9041 1.00000
55 -5.9035 1.00000
56 -5.9005 1.00000
57 -5.8995 1.00000
58 -5.8951 1.00000
59 -5.7569 1.00000
60 -5.7244 1.00000
61 -5.7147 1.00000
62 -5.7077 1.00000
63 -5.7071 1.00000
64 -5.7007 1.00000
65 -5.5889 1.00000
66 -5.5882 1.00000
67 -5.5810 1.00000
68 -5.5790 1.00000
69 -5.5778 1.00000
70 -5.5751 1.00000
71 -5.5600 1.00000
72 -5.2436 1.00000
73 -5.2368 1.00000
74 -5.2351 1.00000
75 -5.2320 1.00000
76 -5.2299 1.00000
77 -5.2293 1.00000
78 -5.1700 1.00000
79 -5.1498 1.00000
80 -5.1366 1.00000
81 -5.0920 1.00000
82 -5.0814 1.00000
83 -5.0800 1.00000
84 -5.0723 1.00000
85 -5.0681 1.00000
86 -5.0646 1.00000
87 -5.0373 1.00000
88 -5.0329 1.00000
89 -5.0305 1.00000
90 -5.0265 1.00000
91 -5.0264 1.00000
92 -5.0254 1.00000
93 -4.8499 1.00000
94 -4.7368 1.00000
95 -4.6375 1.00000
96 -4.6319 1.00000
97 -4.6192 1.00000
98 -4.6153 1.00000
99 -4.6113 1.00000
100 -4.5920 1.00000
101 -4.5728 1.00000
102 -4.5668 1.00000
103 -4.5662 1.00000
104 -4.5612 1.00000
105 -4.5601 1.00000
106 -4.5580 1.00000
107 -4.5545 1.00000
108 -4.5540 1.00000
109 -4.5522 1.00000
110 -4.5482 1.00000
111 -4.5358 1.00000
112 -4.4858 1.00000
113 -4.4332 1.00000
114 -4.4262 1.00000
115 -4.4251 1.00000
116 -4.4239 1.00000
117 -4.4205 1.00000
118 -4.4096 1.00000
119 -4.2956 1.00000
120 -4.1613 1.00000
121 -4.1440 1.00000
122 -4.1421 1.00000
123 -4.1379 1.00000
124 -4.1271 1.00000
125 -4.1257 1.00000
126 -4.1193 1.00000
127 -4.1180 1.00000
128 -4.1060 1.00000
129 -4.0512 1.00000
130 -4.0506 1.00000
131 -4.0440 1.00000
132 -4.0085 1.00000
133 -3.9886 1.00000
134 -3.9830 1.00000
135 -3.9774 1.00000
136 -3.9761 1.00000
137 -3.9670 1.00000
138 -3.9647 1.00000
139 -3.8478 1.00000
140 -3.8368 1.00000
141 -3.8345 1.00000
142 -3.8324 1.00000
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146 -3.8122 1.00000
147 -3.8106 1.00000
148 -3.7010 1.00000
149 -3.6995 1.00000
150 -3.6107 1.00000
151 -3.6036 1.00000
152 -3.6023 1.00000
153 -3.5953 1.00000
154 -3.5920 1.00000
155 -3.5885 1.00000
156 -3.5181 1.00000
157 -3.5082 1.00000
158 -3.4989 1.00000
159 -3.4761 1.00000
160 -3.3921 1.00000
161 -3.3497 1.00000
162 -3.3472 1.00000
163 -3.3446 1.00000
164 -3.3383 1.00000
165 -3.3349 1.00000
166 -3.3289 1.00000
167 -3.2462 1.00000
168 -3.2414 1.00000
169 -3.2393 1.00000
170 -3.2360 1.00000
171 -3.2245 1.00000
172 -3.2240 1.00000
173 -3.2119 1.00000
174 -3.1785 1.00000
175 -3.1734 1.00000
176 -3.1693 1.00000
177 -3.1617 1.00000
178 -3.1591 1.00000
179 -3.1542 1.00000
180 -3.1496 1.00000
181 -3.1474 1.00000
182 -3.1461 1.00000
183 -3.1407 1.00000
184 -3.1367 1.00000
185 -3.1352 1.00000
186 -3.1345 1.00000
187 -3.1314 1.00000
188 -3.1299 1.00000
189 -3.1246 1.00000
190 -3.1220 1.00000
191 -3.1159 1.00000
192 -3.1145 1.00000
193 -3.1041 1.00000
194 -3.0701 1.00000
195 -3.0158 1.00000
196 -3.0083 1.00000
197 -3.0037 1.00000
198 -3.0018 1.00000
199 -2.9938 1.00000
200 -2.9844 1.00000
201 -2.9531 1.00000
202 -2.9456 1.00000
203 -2.9348 1.00000
204 -2.9298 1.00000
205 -2.9278 1.00000
206 -2.8845 1.00000
207 -2.8747 1.00000
208 -2.8551 1.00000
209 -2.8509 1.00000
210 -2.8427 1.00000
211 -2.8252 1.00000
212 -2.8189 1.00000
213 -2.8130 1.00000
214 -2.8071 1.00000
215 -2.6729 1.00000
216 -2.6216 1.00000
217 -2.4486 1.00000
218 -2.4443 1.00000
219 -2.4368 1.00000
220 -2.4324 1.00000
221 -2.4305 1.00000
222 -2.4261 1.00000
223 -2.3938 1.00000
224 -2.3817 1.00000
225 -2.3757 1.00000
226 -2.3739 1.00000
227 -2.3722 1.00000
228 -2.3649 1.00000
229 -2.3250 1.00000
230 -2.3154 1.00000
231 -2.3140 1.00000
232 -2.3070 1.00000
233 -2.2566 1.00000
234 -2.2407 1.00000
235 -2.2268 1.00000
236 -2.1736 1.00000
237 -2.1688 1.00000
238 -2.1673 1.00000
239 -2.1615 1.00000
240 -2.1604 1.00000
241 -2.1546 1.00000
242 -2.0837 1.00000
243 -2.0790 1.00000
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spin component 2
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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) -37.75102
E6 (eV) : -19.9698
E8 (eV) : -17.7812
% E8 : 47.10
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 388780.29595387971.52911************ -527.94392 -164.09150 17.29017
Hartree399049.24861398436.95124************ -325.43980 -153.97416 58.44123
E(xc) -2989.49001 -2990.24175 -3008.21937 -0.84760 -0.15239 -0.15093
Local ************************805756.30939 832.00517 321.11609 -87.35772
n-local 308.08292 308.87566 244.11785 -0.53111 1.82204 -1.03340
augment 3335.65509 3335.94562 3450.77129 0.84925 -0.78787 0.35377
Kinetic 9851.42878 9849.94599 10170.14111 23.09285 -6.33754 13.49610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68949 -39.56248 -26.63654 -0.00595 -0.00426 -0.01345
-------------------------------------------------------------------------------------
Total -69.95201 -68.57132 1.50902 1.17888 -2.40958 1.02578
in kB -36.23913 -35.52385 0.78176 0.61073 -1.24830 0.53141
external pressure = -23.66 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
-----------------------------------------------------------------------------------------------
-.597E+00 0.345E+00 0.287E+04 0.584E+00 -.309E+00 -.287E+04 0.150E-01 -.416E-01 -.101E+01 0.130E-02 0.228E-02 0.342E-01
0.249E+00 -.901E+00 0.287E+04 -.240E+00 0.901E+00 -.287E+04 -.661E-02 -.349E-03 -.986E+00 0.328E-02 -.282E-02 0.338E-01
0.196E+00 -.387E+00 0.287E+04 -.176E+00 0.398E+00 -.287E+04 -.260E-01 -.173E-01 -.104E+01 0.438E-02 0.148E-02 0.326E-01
0.102E+01 -.180E+01 0.287E+04 -.101E+01 0.180E+01 -.287E+04 -.965E-02 -.277E-02 -.103E+01 0.185E-02 -.467E-03 0.333E-01
0.514E+00 0.176E+01 0.287E+04 -.526E+00 -.174E+01 -.287E+04 0.193E-01 -.256E-01 -.104E+01 -.110E-02 0.370E-02 0.334E-01
0.376E+00 0.877E+00 0.287E+04 -.372E+00 -.865E+00 -.286E+04 -.578E-02 -.133E-01 -.110E+01 0.143E-03 0.858E-03 0.330E-01
-.640E+00 0.227E+01 0.287E+04 0.641E+00 -.224E+01 -.287E+04 -.554E-02 -.378E-01 -.106E+01 0.233E-02 0.315E-02 0.324E-01
0.117E+01 0.479E-01 0.287E+04 -.116E+01 -.579E-01 -.287E+04 -.849E-02 0.158E-01 -.105E+01 0.675E-03 -.761E-03 0.331E-01
-.266E+00 -.195E+01 0.287E+04 0.261E+00 0.195E+01 -.286E+04 0.103E-01 -.470E-02 -.102E+01 -.330E-02 -.155E-02 0.326E-01
-.148E+00 -.729E+00 0.287E+04 0.126E+00 0.752E+00 -.287E+04 0.304E-01 -.265E-01 -.102E+01 -.427E-02 0.192E-02 0.328E-01
-.123E+01 -.104E+01 0.287E+04 0.121E+01 0.104E+01 -.287E+04 0.226E-01 0.518E-02 -.988E+00 -.182E-02 -.377E-02 0.330E-01
0.407E+00 -.106E+01 0.288E+04 -.411E+00 0.109E+01 -.288E+04 0.707E-02 -.359E-01 -.103E+01 -.141E-02 0.102E-02 0.314E-01
-.117E+01 0.785E+00 0.287E+04 0.117E+01 -.803E+00 -.287E+04 -.101E-03 0.221E-01 -.106E+01 -.756E-03 -.228E-02 0.315E-01
-.526E+00 0.143E+01 0.287E+04 0.534E+00 -.142E+01 -.287E+04 -.115E-01 -.157E-01 -.104E+01 0.105E-02 0.248E-03 0.306E-01
-.411E+00 0.588E+00 0.287E+04 0.415E+00 -.596E+00 -.287E+04 -.110E-02 0.111E-01 -.991E+00 -.667E-04 -.392E-02 0.322E-01
0.745E+00 0.979E+00 0.287E+04 -.748E+00 -.966E+00 -.287E+04 0.904E-02 -.135E-01 -.104E+01 -.228E-02 0.877E-03 0.315E-01
0.360E+00 -.207E+01 0.106E+04 -.365E+00 0.208E+01 -.106E+04 0.973E-02 -.188E-01 -.366E+00 -.282E-02 -.277E-03 0.106E+00
-.187E+01 0.336E+00 0.107E+04 0.187E+01 -.299E+00 -.107E+04 -.624E-02 -.390E-01 -.430E+00 0.138E-02 0.333E-02 0.108E+00
-.246E+01 -.288E+01 0.107E+04 0.247E+01 0.291E+01 -.107E+04 -.152E-01 -.252E-01 -.370E+00 0.300E-02 0.133E-02 0.108E+00
0.323E+01 0.680E+00 0.107E+04 -.322E+01 -.643E+00 -.107E+04 0.538E-02 -.340E-01 -.314E+00 -.404E-02 0.172E-02 0.108E+00
-.352E-01 0.119E+01 0.106E+04 0.397E-01 -.120E+01 -.106E+04 -.695E-02 0.731E-02 -.373E+00 -.139E-02 -.477E-02 0.108E+00
0.283E+01 0.405E+01 0.106E+04 -.276E+01 -.404E+01 -.106E+04 -.698E-01 -.499E-02 -.431E+00 -.224E-02 -.269E-02 0.110E+00
0.220E+00 -.177E+01 0.106E+04 -.192E+00 0.178E+01 -.106E+04 -.317E-01 -.143E-01 -.357E+00 0.179E-02 -.167E-02 0.111E+00
0.741E+00 0.240E+01 0.106E+04 -.670E+00 -.238E+01 -.106E+04 -.668E-01 -.502E-02 -.450E+00 0.161E-05 0.565E-03 0.111E+00
-.328E+01 0.217E+00 0.108E+04 0.326E+01 -.179E+00 -.108E+04 0.145E-01 -.283E-01 -.386E+00 0.393E-02 0.303E-02 0.108E+00
-.532E+00 -.549E+01 0.107E+04 0.526E+00 0.548E+01 -.107E+04 0.868E-02 0.108E-01 -.334E+00 0.281E-02 0.263E-02 0.110E+00
0.191E+01 0.780E+00 0.108E+04 -.191E+01 -.788E+00 -.108E+04 -.513E-02 0.186E-01 -.304E+00 -.127E-02 0.105E-02 0.109E+00
0.243E+01 -.461E+01 0.107E+04 -.244E+01 0.460E+01 -.107E+04 0.187E-01 0.469E-02 -.343E+00 -.301E-02 0.119E-02 0.108E+00
-.274E+01 0.369E+01 0.106E+04 0.271E+01 -.369E+01 -.106E+04 0.258E-01 0.768E-02 -.401E+00 0.273E-02 0.702E-03 0.110E+00
-.102E+00 0.482E+00 0.106E+04 0.746E-01 -.500E+00 -.106E+04 0.367E-01 0.236E-01 -.419E+00 -.170E-02 -.350E-02 0.108E+00
-.356E+00 0.545E+01 0.106E+04 0.310E+00 -.546E+01 -.106E+04 0.414E-01 0.431E-02 -.412E+00 -.519E-03 -.249E-02 0.108E+00
-.292E-01 -.247E+01 0.105E+04 0.264E-01 0.238E+01 -.105E+04 0.550E-02 0.819E-01 -.492E+00 0.131E-02 -.136E-03 0.111E+00
0.965E+01 0.169E+02 -.751E+03 -.961E+01 -.169E+02 0.751E+03 -.759E-01 -.104E-01 0.202E+00 -.199E-02 -.102E-02 0.111E+00
0.137E+02 -.523E+01 -.734E+03 -.137E+02 0.522E+01 0.734E+03 0.363E-01 0.186E-01 0.369E+00 -.120E-02 0.112E-02 0.111E+00
0.846E+01 0.911E+01 -.768E+03 -.848E+01 -.910E+01 0.768E+03 0.445E-01 0.169E-02 0.376E+00 -.226E-02 -.202E-02 0.110E+00
0.241E+01 -.428E+01 -.767E+03 -.243E+01 0.425E+01 0.766E+03 0.251E-01 0.362E-01 0.415E+00 -.177E-02 0.148E-03 0.107E+00
0.250E+01 0.134E+02 -.781E+03 -.248E+01 -.134E+02 0.780E+03 -.107E-01 0.218E-01 0.359E+00 -.159E-02 -.260E-02 0.108E+00
-.398E+01 -.557E+01 -.783E+03 0.398E+01 0.557E+01 0.782E+03 0.393E-02 0.874E-02 0.403E+00 -.211E-02 -.711E-03 0.106E+00
0.226E+01 0.604E+01 -.783E+03 -.226E+01 -.606E+01 0.783E+03 0.102E-02 0.217E-01 0.384E+00 -.282E-02 -.256E-02 0.109E+00
0.693E+01 -.578E+01 -.774E+03 -.691E+01 0.585E+01 0.774E+03 -.232E-01 -.764E-01 0.411E+00 -.690E-03 -.622E-03 0.108E+00
-.150E+02 -.745E+01 -.746E+03 0.150E+02 0.743E+01 0.746E+03 -.118E-01 0.269E-01 0.335E+00 0.147E-02 0.255E-02 0.108E+00
-.773E+01 0.135E+02 -.743E+03 0.781E+01 -.135E+02 0.742E+03 -.992E-01 0.387E-01 0.431E+00 0.224E-02 0.798E-03 0.110E+00
-.190E+01 -.790E+01 -.719E+03 0.189E+01 0.790E+01 0.718E+03 0.504E-02 -.233E-01 0.290E+00 0.149E-02 0.352E-02 0.112E+00
-.895E+01 0.514E+01 -.770E+03 0.895E+01 -.523E+01 0.770E+03 -.184E-01 0.115E+00 0.416E+00 0.205E-02 -.234E-03 0.109E+00
-.653E+01 -.151E+02 -.755E+03 0.652E+01 0.152E+02 0.754E+03 0.198E-01 -.987E-01 0.441E+00 0.717E-03 0.157E-02 0.109E+00
-.183E+01 -.859E+00 -.788E+03 0.182E+01 0.869E+00 0.788E+03 0.177E-01 -.140E-01 0.359E+00 0.120E-02 -.815E-03 0.110E+00
0.376E+01 -.179E+02 -.771E+03 -.377E+01 0.178E+02 0.771E+03 0.775E-02 0.497E-01 0.252E+00 0.211E-02 0.179E-02 0.111E+00
-.283E+01 0.617E+01 -.784E+03 0.284E+01 -.617E+01 0.784E+03 -.166E-01 0.479E-03 0.362E+00 0.321E-02 -.906E-03 0.109E+00
0.882E+01 0.548E+02 -.242E+04 -.894E+01 -.554E+02 0.242E+04 0.156E+00 0.627E+00 0.176E+01 -.601E-03 0.207E-02 0.377E-01
0.236E+02 0.572E+02 -.261E+04 -.236E+02 -.575E+02 0.261E+04 0.318E-01 0.241E+00 0.937E+00 -.275E-02 -.375E-05 0.350E-01
0.642E+02 0.545E+02 -.251E+04 -.648E+02 -.553E+02 0.250E+04 0.611E+00 0.835E+00 0.227E+01 -.814E-03 -.470E-03 0.369E-01
-.105E+02 0.629E+02 -.258E+04 0.106E+02 -.630E+02 0.258E+04 -.217E-01 0.146E+00 0.807E+00 0.172E-02 -.775E-04 0.356E-01
0.194E+02 -.783E+02 -.246E+04 -.191E+02 0.791E+02 0.246E+04 -.285E+00 -.870E+00 0.216E+01 0.117E-02 0.160E-02 0.369E-01
0.111E+02 -.237E+02 -.262E+04 -.112E+02 0.238E+02 0.262E+04 0.688E-01 -.704E-01 0.854E+00 0.279E-02 -.650E-03 0.346E-01
0.501E+02 -.286E+02 -.257E+04 -.505E+02 0.288E+02 0.257E+04 0.379E+00 -.236E+00 0.120E+01 0.905E-03 -.232E-03 0.367E-01
0.806E+01 0.671E+01 -.264E+04 -.808E+01 -.669E+01 0.264E+04 0.198E-01 -.997E-02 0.940E+00 -.454E-03 -.110E-02 0.345E-01
0.114E+02 0.184E+02 -.264E+04 -.114E+02 -.185E+02 0.264E+04 0.492E-01 0.118E+00 0.935E+00 -.148E-02 -.101E-02 0.339E-01
-.155E+00 0.116E+02 -.262E+04 0.721E-01 -.117E+02 0.262E+04 0.818E-01 0.211E-01 0.961E+00 0.167E-03 -.197E-02 0.342E-01
-.250E+02 0.190E+02 -.263E+04 0.250E+02 -.191E+02 0.263E+04 -.200E-02 0.661E-01 0.894E+00 0.251E-02 -.862E-03 0.338E-01
-.712E+02 0.214E+02 -.252E+04 0.715E+02 -.216E+02 0.252E+04 -.400E+00 0.179E+00 0.801E+00 0.122E-02 0.366E-03 0.355E-01
-.123E+02 -.213E+02 -.263E+04 0.124E+02 0.213E+02 0.263E+04 -.484E-01 -.591E-01 0.928E+00 -.284E-02 -.138E-03 0.333E-01
-.409E+02 -.775E+02 -.247E+04 0.413E+02 0.776E+02 0.247E+04 -.393E+00 -.233E+00 0.429E+00 -.900E-03 0.214E-02 0.368E-01
-.655E+01 -.486E+02 -.262E+04 0.660E+01 0.488E+02 0.262E+04 -.480E-01 -.149E+00 0.918E+00 0.499E-03 0.235E-03 0.335E-01
-.338E+02 -.289E+02 -.261E+04 0.338E+02 0.289E+02 0.261E+04 -.386E-01 -.490E-01 0.949E+00 -.119E-02 0.163E-04 0.340E-01
-.221E+02 0.461E+02 -.256E+03 0.214E+02 -.441E+02 0.257E+03 -.473E+00 0.125E+01 0.752E+00 -.289E-04 0.218E-03 -.297E-02
-.387E+02 -.398E+02 -.257E+03 0.400E+02 0.415E+02 0.255E+03 -.210E+01 -.192E+01 0.402E+01 -.116E-03 0.132E-03 -.246E-02
-.345E+02 0.347E+02 -.309E+03 0.418E+02 -.379E+02 0.311E+03 -.698E+01 0.356E+01 -.237E+01 -.323E-03 0.245E-03 -.310E-02
0.200E+02 -.941E+02 -.325E+03 -.201E+02 0.102E+03 0.328E+03 0.209E+00 -.801E+01 -.218E+01 -.941E-06 -.228E-03 -.304E-02
-.440E+02 -.120E+03 -.168E+04 0.295E+02 0.118E+03 0.169E+04 0.161E+02 0.647E+00 -.220E+02 -.407E-03 0.312E-03 -.181E-01
0.171E+03 -.972E+00 -.181E+04 -.203E+03 -.217E+02 0.179E+04 0.319E+02 0.225E+02 0.171E+02 0.916E-04 0.577E-03 -.182E-01
-.259E+03 0.217E+03 -.160E+04 0.294E+03 -.239E+03 0.158E+04 -.346E+02 0.192E+02 0.162E+02 -.169E-03 0.482E-03 -.183E-01
0.236E+03 -.665E+02 -.164E+04 -.273E+03 0.821E+02 0.164E+04 0.389E+02 -.178E+02 0.244E+01 -.182E-03 0.491E-03 -.188E-01
-.622E+02 0.259E+01 -.174E+04 0.663E+02 0.514E+00 0.176E+04 -.644E+01 -.573E-01 -.133E+02 0.179E-04 0.462E-03 -.186E-01
-----------------------------------------------------------------------------------------------
-.366E+02 -.198E+02 -.589E+01 -.284E-13 -.156E-12 -.230E-10 0.366E+02 0.198E+02 0.141E+01 -.112E-02 0.257E-02 0.447E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00186 6.36667 0.02009 0.003080 -0.003131 -0.005355
9.61842 8.76695 0.01491 0.005791 -0.003562 0.004227
8.23290 6.36736 0.02101 -0.001569 -0.004605 -0.025956
6.84472 8.76753 0.02619 -0.000490 -0.002199 -0.011435
12.38676 3.96494 0.02145 0.005718 -0.001816 -0.008385
11.00412 1.56258 0.03028 -0.000916 -0.000394 -0.003833
9.61836 3.96488 0.02352 -0.001299 -0.003789 -0.017068
2.68947 1.56514 0.02146 -0.000912 0.005047 0.004021
15.15966 8.76676 0.02999 0.002758 -0.002200 -0.002704
13.77162 6.36782 0.01671 0.004012 -0.001759 -0.006173
12.38715 8.76601 0.02164 0.002594 -0.000940 0.004292
5.45869 6.36724 0.01657 0.002008 -0.006233 -0.014675
8.23099 1.56209 0.02649 0.000876 0.001962 -0.003680
6.84717 3.96352 0.02027 -0.002521 -0.000284 -0.007886
5.45989 1.56341 0.02660 0.002750 -0.000214 -0.005235
4.07317 3.96384 0.01853 0.004219 -0.000179 -0.017720
12.38789 7.16177 2.31773 0.001902 -0.002377 0.000580
11.00468 4.75814 2.31789 -0.004437 0.001373 -0.009463
9.61942 7.16454 2.31422 -0.004516 0.002996 -0.005191
13.77342 4.76042 2.30749 0.013818 0.004137 0.010777
11.00426 9.56101 2.32264 -0.003921 -0.002099 0.007805
4.07914 2.36238 2.32298 -0.000203 0.002775 -0.014584
8.23584 9.56660 2.31410 -0.001407 -0.003384 0.003163
12.39415 2.35781 2.32190 0.004637 0.008729 0.005045
8.23330 4.75966 2.31145 -0.003970 0.012174 -0.013926
6.84365 7.16180 2.31164 0.005409 0.002506 0.000405
5.45972 4.75830 2.30628 -0.006480 0.012110 0.010572
15.15977 7.15989 2.31538 0.006937 -0.005279 0.002628
9.61967 2.35561 2.32083 -0.000165 0.003740 -0.001182
13.77290 9.56096 2.32627 0.007121 0.001397 -0.002757
6.84629 2.35959 2.32256 -0.004960 -0.003826 -0.008331
16.54736 9.55685 2.33292 0.004056 -0.007188 0.002813
5.46412 3.15447 4.57949 -0.036573 -0.007322 -0.068224
4.06862 5.55321 4.55343 0.016463 0.006488 -0.008052
2.68456 3.15284 4.57527 0.028049 0.010253 0.011745
12.38476 5.55115 4.57033 -0.000056 0.005844 -0.016228
6.84565 0.75601 4.58785 0.005841 0.007296 -0.016956
11.00245 7.95745 4.58226 0.003709 0.005741 -0.020199
4.07400 0.75989 4.58375 -0.000357 -0.001906 -0.015984
13.77474 7.96337 4.57661 -0.003916 -0.009486 -0.006449
9.62404 5.55415 4.56528 -0.001697 0.001328 -0.032633
8.24285 3.15022 4.56825 -0.017811 0.020114 0.010009
6.84758 5.55854 4.55189 -0.001068 -0.018775 0.007196
11.00894 3.14387 4.57792 -0.018054 0.027928 -0.010277
8.23085 7.97503 4.56075 0.008917 -0.011606 -0.017264
1.30166 0.75673 4.58800 0.002696 -0.004885 -0.021870
5.45989 7.95516 4.58707 -0.000706 -0.011039 -0.013457
9.62011 0.75280 4.59082 -0.007957 0.004699 -0.016377
6.84621 3.93966 6.83527 0.031229 0.022975 0.066132
5.45403 1.54188 6.88791 0.020197 0.031636 -0.014580
4.04780 3.94423 6.84663 0.068237 0.025015 0.020332
8.23206 1.54578 6.88574 -0.000838 0.048405 0.042219
5.45741 6.35598 6.84126 -0.006325 -0.033805 0.004998
15.15466 8.75524 6.89224 0.005818 -0.000416 -0.008360
13.75596 6.36057 6.84217 -0.000880 0.006644 0.006371
12.38564 8.75510 6.88788 -0.001255 0.007260 -0.011988
2.68035 1.54685 6.88803 0.004763 -0.002362 -0.015883
12.38073 3.95049 6.87982 -0.001970 0.005299 -0.019557
11.00084 1.54845 6.89489 -0.003535 0.007709 -0.027134
9.63376 3.94933 6.86308 -0.115401 -0.017570 0.108351
9.61837 8.76038 6.88308 -0.002146 -0.002501 -0.026678
8.25084 6.38016 6.81616 -0.065019 -0.111937 0.126152
6.84752 8.76012 6.88689 -0.002489 -0.006666 -0.030379
11.00390 6.35658 6.88175 0.008756 0.001707 -0.044208
8.31629 3.65691 9.39467 -1.239047 3.216383 0.939045
8.14716 5.39887 8.70660 -0.775057 -0.278594 1.824351
5.54854 4.82938 9.55173 0.286149 0.384420 0.195492
4.70553 6.16795 9.52550 0.136527 -0.018328 0.180863
7.70176 4.96086 9.58647 1.557129 -0.708620 -5.132367
4.70231 5.23139 9.26065 -0.479281 -0.131351 -0.401051
8.70109 3.49717 10.82690 0.798239 -3.307755 -0.204143
6.30535 4.75693 11.43153 2.113806 -2.209896 0.647604
7.71962 4.23109 11.60992 -2.355008 3.044193 2.138647
-----------------------------------------------------------------------------------
total drift: -0.000305 0.000010 -0.007454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.5384568466 eV
energy without entropy= -451.5367517687 energy(sigma->0) = -451.53788849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 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 7.202 7.792
16 0.375 0.214 7.203 7.792
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 0.273 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.197 7.837
43 0.367 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 0.274 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.837
49 0.369 0.214 7.215 7.798
50 0.375 0.213 7.205 7.793
51 0.365 0.212 7.208 7.786
52 0.375 0.215 7.203 7.793
53 0.364 0.215 7.209 7.788
54 0.375 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.791
60 0.375 0.217 7.207 7.800
61 0.376 0.216 7.201 7.793
62 0.382 0.227 7.214 7.823
63 0.375 0.214 7.204 7.792
64 0.375 0.215 7.203 7.793
65 0.740 0.296 0.134 1.170
66 1.076 0.574 0.270 1.921
67 1.153 0.655 0.352 2.160
68 1.179 0.630 0.352 2.161
69 0.155 0.617 0.000 0.772
70 0.147 0.641 0.000 0.788
71 0.156 0.627 0.000 0.783
72 0.157 0.614 0.000 0.771
73 0.530 0.668 0.104 1.302
--------------------------------------------------
tot 28.98 20.94 462.06 511.97
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5648.780
User time (sec): 4475.923
System time (sec): 1172.857
Elapsed time (sec): 5651.508
Maximum memory used (kb): 213700.
Average memory used (kb): N/A
Minor page faults: 463380
Major page faults: 8
Voluntary context switches: 3707