./iterations/neb1_max2_image05_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.28 09:52:09
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 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 9 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80
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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 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 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 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 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78
62 2.79 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.73 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 66 2.77 64 2.77 52 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.235- 66 2.25 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.05
66 0.461 0.551 0.304- 69 1.04 65 2.00 62 2.25 49 2.73 60 2.77
67 0.244 0.508 0.331- 70 0.99 68 1.55
68 0.103 0.647 0.330- 70 0.97 67 1.55
69 0.419 0.562 0.336- 66 1.04
70 0.152 0.555 0.316- 68 0.97 67 0.99
71 0.605 0.342 0.363- 65 0.97
72 0.336 0.466 0.392-
73 0.461 0.478 0.386- 65 2.05
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660725580 0.663016250 0.000713240
0.410958430 0.913065460 0.000576500
0.410912940 0.663111090 0.000770120
0.160743170 0.913077300 0.001010710
0.910670510 0.412902630 0.000735960
0.911048870 0.162708630 0.001080860
0.660967860 0.412919010 0.000848490
0.160912470 0.162959090 0.000672130
0.910798330 0.913030710 0.001170150
0.910498650 0.663201540 0.000614210
0.660680340 0.913003430 0.000818900
0.160770160 0.663090680 0.000648620
0.660950490 0.162747130 0.000950590
0.411095100 0.412824810 0.000768080
0.411000540 0.162795670 0.000868670
0.160879470 0.412854430 0.000554760
0.744310440 0.745791530 0.079788860
0.744606210 0.495428300 0.079839980
0.494360550 0.746119940 0.079713730
0.994329820 0.495709110 0.079395140
0.494502330 0.995696280 0.079992670
0.244621120 0.245756680 0.079731420
0.244561280 0.996135880 0.079711020
0.994915590 0.245302310 0.079901870
0.494522620 0.495739950 0.079693610
0.244250880 0.745754080 0.079783560
0.244463800 0.495553460 0.079454620
0.994572800 0.745527940 0.079853700
0.744949850 0.245179450 0.079963510
0.744367550 0.995645030 0.080126130
0.494572170 0.245577360 0.079930720
0.994941620 0.994885620 0.080476710
0.328416390 0.328049930 0.157338100
0.077823660 0.578065120 0.156770780
0.077638030 0.328049870 0.157260240
0.827832250 0.577938570 0.157246940
0.578131320 0.078601160 0.157879030
0.577944650 0.828509400 0.157696410
0.327775640 0.078812280 0.157685470
0.827680420 0.829055980 0.157586460
0.578529970 0.578170640 0.157277450
0.579215780 0.328005990 0.157403380
0.327999120 0.578384320 0.157011070
0.828556840 0.327507040 0.157717630
0.327338880 0.829809900 0.157187050
0.077886070 0.078271700 0.157900850
0.078555030 0.827438620 0.158313620
0.828437120 0.078060090 0.158074490
0.413012550 0.409570750 0.235704020
0.411686530 0.160467190 0.236945100
0.160470610 0.409293460 0.235197870
0.661817330 0.160840480 0.237189940
0.161625540 0.660127720 0.236323390
0.910881020 0.911407500 0.237310640
0.909346500 0.661848610 0.235466530
0.661063070 0.911536140 0.237043350
0.161169820 0.160538670 0.236937220
0.910712000 0.411014490 0.236714280
0.911333690 0.160993830 0.237304450
0.662067150 0.410977070 0.236974830
0.411315170 0.911636840 0.236845870
0.412115740 0.662357090 0.235473280
0.161578480 0.911661930 0.237091000
0.661309930 0.661530100 0.236781900
0.577254430 0.361981950 0.331227850
0.460830460 0.550821130 0.303685920
0.244111880 0.507674390 0.330996480
0.103307220 0.646833760 0.330416380
0.419235880 0.562445680 0.336464120
0.151626880 0.555011530 0.316122400
0.604909020 0.341604030 0.363069820
0.336214120 0.465901810 0.392013710
0.460946390 0.478401920 0.385972860
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66072558 0.66301625 0.00071324
0.41095843 0.91306546 0.00057650
0.41091294 0.66311109 0.00077012
0.16074317 0.91307730 0.00101071
0.91067051 0.41290263 0.00073596
0.91104887 0.16270863 0.00108086
0.66096786 0.41291901 0.00084849
0.16091247 0.16295909 0.00067213
0.91079833 0.91303071 0.00117015
0.91049865 0.66320154 0.00061421
0.66068034 0.91300343 0.00081890
0.16077016 0.66309068 0.00064862
0.66095049 0.16274713 0.00095059
0.41109510 0.41282481 0.00076808
0.41100054 0.16279567 0.00086867
0.16087947 0.41285443 0.00055476
0.74431044 0.74579153 0.07978886
0.74460621 0.49542830 0.07983998
0.49436055 0.74611994 0.07971373
0.99432982 0.49570911 0.07939514
0.49450233 0.99569628 0.07999267
0.24462112 0.24575668 0.07973142
0.24456128 0.99613588 0.07971102
0.99491559 0.24530231 0.07990187
0.49452262 0.49573995 0.07969361
0.24425088 0.74575408 0.07978356
0.24446380 0.49555346 0.07945462
0.99457280 0.74552794 0.07985370
0.74494985 0.24517945 0.07996351
0.74436755 0.99564503 0.08012613
0.49457217 0.24557736 0.07993072
0.99494162 0.99488562 0.08047671
0.32841639 0.32804993 0.15733810
0.07782366 0.57806512 0.15677078
0.07763803 0.32804987 0.15726024
0.82783225 0.57793857 0.15724694
0.57813132 0.07860116 0.15787903
0.57794465 0.82850940 0.15769641
0.32777564 0.07881228 0.15768547
0.82768042 0.82905598 0.15758646
0.57852997 0.57817064 0.15727745
0.57921578 0.32800599 0.15740338
0.32799912 0.57838432 0.15701107
0.82855684 0.32750704 0.15771763
0.32733888 0.82980990 0.15718705
0.07788607 0.07827170 0.15790085
0.07855503 0.82743862 0.15831362
0.82843712 0.07806009 0.15807449
0.41301255 0.40957075 0.23570402
0.41168653 0.16046719 0.23694510
0.16047061 0.40929346 0.23519787
0.66181733 0.16084048 0.23718994
0.16162554 0.66012772 0.23632339
0.91088102 0.91140750 0.23731064
0.90934650 0.66184861 0.23546653
0.66106307 0.91153614 0.23704335
0.16116982 0.16053867 0.23693722
0.91071200 0.41101449 0.23671428
0.91133369 0.16099383 0.23730445
0.66206715 0.41097707 0.23697483
0.41131517 0.91163684 0.23684587
0.41211574 0.66235709 0.23547328
0.16157848 0.91166193 0.23709100
0.66130993 0.66153010 0.23678190
0.57725443 0.36198195 0.33122785
0.46083046 0.55082113 0.30368592
0.24411188 0.50767439 0.33099648
0.10330722 0.64683376 0.33041638
0.41923588 0.56244568 0.33646412
0.15162688 0.55501153 0.31612240
0.60490902 0.34160403 0.36306982
0.33621412 0.46590181 0.39201371
0.46094639 0.47840192 0.38597286
position of ions in cartesian coordinates (Angst):
11.00079443 6.36597456 0.02072134
9.61778635 8.76683111 0.01674872
8.23167270 6.36688517 0.02237384
6.84374072 8.76694480 0.02936356
12.38541648 3.96449957 0.02138141
11.00267364 1.56225281 0.03140159
9.61707926 3.96465684 0.02465068
2.68737568 1.56465761 0.01952700
15.15926812 8.76649746 0.03399568
13.77103033 6.36775363 0.01784428
12.38608404 8.76623553 0.02379102
5.45825187 6.36668920 0.01884398
8.23007162 1.56262247 0.02761693
6.84624306 3.96375238 0.02231458
5.45917090 1.56308853 0.02523696
4.07229189 3.96403678 0.01611712
12.38635186 7.16074441 2.31805886
11.00175523 4.75687278 2.31954402
9.61700324 7.16389765 2.31587615
13.77197228 4.75956899 2.30662035
11.00208886 9.56021393 2.32398003
4.07442923 2.35964167 2.31639009
8.23345462 9.56443476 2.31579742
12.39034933 2.35527902 2.32134208
8.23083139 4.75986510 2.31529162
6.84203451 7.16038483 2.31790488
5.45742075 4.75807451 2.30834838
15.15952412 7.15821354 2.31994262
9.61832339 2.35409938 2.32313287
13.77203517 9.55972185 2.32785737
6.84461718 2.35791992 2.32218024
16.54591478 9.55243035 2.33804256
5.45964735 3.14978329 4.57105136
4.06729756 5.55031320 4.55456935
2.67929271 3.14978272 4.56878934
12.38186539 5.54909813 4.56840294
6.84540497 0.75469189 4.58676668
11.00041347 7.95496304 4.58146113
4.07090721 0.75671896 4.58114330
13.77223862 7.96021105 4.57826682
9.61916270 5.55132636 4.56928933
8.23999123 3.14936140 4.57294790
6.84273704 5.55337801 4.56155035
11.00164443 3.14457072 4.58207762
8.22918191 7.96744984 4.56666299
1.29741016 0.75152856 4.58740061
5.45779547 7.94468190 4.59939257
9.61752066 0.74949678 4.59244527
6.84946292 3.93250840 6.84777038
5.45386859 1.54073154 6.88382675
4.04801884 3.92984599 6.83306551
8.22911277 1.54431570 6.89093994
5.45131036 6.33824023 6.86576458
15.15118671 8.75091215 6.89444657
13.75075666 6.35476342 6.84087073
12.38219348 8.75214729 6.88668115
2.67681142 1.54141786 6.88359782
12.37540967 3.94637053 6.87712087
10.99632550 1.54578809 6.89426674
9.61850194 3.94601124 6.88469048
9.61382201 8.75311417 6.88094388
8.24082827 6.35964561 6.84106683
6.84515568 8.75335507 6.88806550
10.99903466 6.35170524 6.87908540
8.40658994 3.47558281 9.62296808
8.16262953 5.28872905 8.82280858
5.52071081 4.87445406 9.61624623
4.73104666 6.21059779 9.59939292
7.76591473 5.40034259 9.77509436
4.75774999 5.32896332 9.18411832
8.60022962 3.27992348 10.54805413
6.31027486 4.47337312 11.38894395
7.76246264 4.59339338 11.21344269
--------------------------------------------------------------------------------------------------------
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 4611 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225291E+04 (-0.2538868E+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] -14340.444358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741188
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404383.47704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85075447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00085162
eigenvalues EBANDS = 2473.01452370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.29103629 eV
energy without entropy = 4225.29188791 energy(sigma->0) = 4225.29132017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4330095E+04 (-0.3929942E+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] -14340.444358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741188
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404383.47704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85075447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00175451
eigenvalues EBANDS = -1857.07969154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.80408183 eV
energy without entropy = -104.80232733 energy(sigma->0) = -104.80349700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3214994E+03 (-0.3012583E+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] -14340.444358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741188
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404383.47704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85075447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00603240
eigenvalues EBANDS = -2178.58687635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.30347974 eV
energy without entropy = -426.30951214 energy(sigma->0) = -426.30549054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8505118E+01 (-0.8397780E+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] -14340.444358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741188
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404383.47704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85075447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00931704
eigenvalues EBANDS = -2187.09527916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80859792 eV
energy without entropy = -434.81791495 energy(sigma->0) = -434.81170359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2824102E+00 (-0.2816464E+00)
number of electron 674.0000010 magnetization 69.7806327
augmentation part 188.6936056 magnetization 54.6687576
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.444358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98929E+01 rms(broyden)= 0.98924E+01
rms(prec ) = 0.99616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741188
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404383.47704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85075447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00937601
eigenvalues EBANDS = -2187.37774835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09100813 eV
energy without entropy = -435.10038414 energy(sigma->0) = -435.09413347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.5748702E+02 (-0.1154242E+02)
number of electron 674.0000010 magnetization 66.5698705
augmentation part 198.5611570 magnetization 48.0155673
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.176068 electrons x Angstroem
Tr[quadrupol] -14331.022159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction 1.499386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67928E+01 rms(broyden)= 0.67927E+01
rms(prec ) = 0.70178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15080598
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403648.12741920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43066296
PAW double counting = 52020.36191032 -50311.53431876
entropy T*S EENTRO = 0.00130196
eigenvalues EBANDS = -2785.28124766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60398440 eV
energy without entropy = -377.60528636 energy(sigma->0) = -377.60441838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) :-0.1570067E+03 (-0.1906281E+02)
number of electron 674.0000010 magnetization 63.8738102
augmentation part 193.0813734 magnetization 51.3012029
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.571824 electrons x Angstroem
Tr[quadrupol] -14351.194701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.193505 eV
added-field ion interaction -44.921651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96429E+01 rms(broyden)= 0.96427E+01
rms(prec ) = 0.11350E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
1.3759 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.53717165
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404416.55961021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63641260
PAW double counting = 56946.93723574 -55282.62845549
entropy T*S EENTRO = -0.00311384
eigenvalues EBANDS = -2068.92466593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.61070549 eV
energy without entropy = -534.60759165 energy(sigma->0) = -534.60966754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.6366730E+02 (-0.8973823E+01)
number of electron 674.0000010 magnetization 62.4218443
augmentation part 198.9459729 magnetization 49.3095101
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.674649 electrons x Angstroem
Tr[quadrupol] -14346.680357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209287 eV
added-field ion interaction 78.638397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74367E+01 rms(broyden)= 0.74361E+01
rms(prec ) = 0.93919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
1.6286 0.4654 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.08143765
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403938.67427231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28182992
PAW double counting = 59875.09401836 -58244.02134288
entropy T*S EENTRO = -0.00354042
eigenvalues EBANDS = -2577.09585665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.94340633 eV
energy without entropy = -470.93986591 energy(sigma->0) = -470.94222619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.4190125E+02 (-0.4253773E+01)
number of electron 674.0000010 magnetization 60.2596675
augmentation part 200.9462559 magnetization 50.2730348
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.821838 electrons x Angstroem
Tr[quadrupol] -14334.875150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.097102 eV
added-field ion interaction -48.128861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60140E+01 rms(broyden)= 0.60134E+01
rms(prec ) = 0.83687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
1.9806 0.7277 0.3073 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.42636431
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403723.64152687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.78105192
PAW double counting = 60867.11457414 -59246.87900593
entropy T*S EENTRO = 0.00582094
eigenvalues EBANDS = -2614.24375017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.04215166 eV
energy without entropy = -429.04797260 energy(sigma->0) = -429.04409198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.2748671E+02 (-0.4539142E+01)
number of electron 674.0000010 magnetization 57.9990461
augmentation part 200.8750237 magnetization 40.6405329
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.161605 electrons x Angstroem
Tr[quadrupol] -14348.351613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039475 eV
added-field ion interaction 34.152810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46967E+01 rms(broyden)= 0.46964E+01
rms(prec ) = 0.57053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.2247 0.8076 0.3558 0.2619 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.76566212
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403976.89888148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38764734
PAW double counting = 61686.74771020 -60072.53342316
entropy T*S EENTRO = 0.00546609
eigenvalues EBANDS = -2409.42394140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55544029 eV
energy without entropy = -401.56090638 energy(sigma->0) = -401.55726232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9614
total energy-change (2. order) : 0.2230611E+02 (-0.7897548E+00)
number of electron 674.0000010 magnetization 56.9939450
augmentation part 200.7901784 magnetization 41.9964319
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.205161 electrons x Angstroem
Tr[quadrupol] -14347.521228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction 2.359264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30317E+01 rms(broyden)= 0.30317E+01
rms(prec ) = 0.34956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
1.9315 0.8191 0.8191 0.2827 0.2827 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01036004
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404037.09570336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88663548
PAW double counting = 62291.67775754 -60681.01780677
entropy T*S EENTRO = 0.01299534
eigenvalues EBANDS = -2293.11788893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.24933066 eV
energy without entropy = -379.26232601 energy(sigma->0) = -379.25366245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.3924646E+01 (-0.5491977E+00)
number of electron 674.0000010 magnetization 55.9066052
augmentation part 201.0150223 magnetization 40.4301808
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.266809 electrons x Angstroem
Tr[quadrupol] -14345.116685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002083 eV
added-field ion interaction 6.252442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23559E+01 rms(broyden)= 0.23558E+01
rms(prec ) = 0.28900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.8548 0.9001 0.9001 0.3963 0.2672 0.2672 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90268684
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403975.15908099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38939529
PAW double counting = 61691.67642463 -60072.37978223
entropy T*S EENTRO = -0.00535375
eigenvalues EBANDS = -2365.14329403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.32468425 eV
energy without entropy = -375.31933050 energy(sigma->0) = -375.32289966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.8247663E+00 (-0.2777589E+00)
number of electron 674.0000010 magnetization 54.6056758
augmentation part 200.8482065 magnetization 38.5668294
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.077401 electrons x Angstroem
Tr[quadrupol] -14343.754224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 1.351954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14540E+01 rms(broyden)= 0.14539E+01
rms(prec ) = 0.15703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
1.9533 0.9185 0.9185 0.6112 0.2742 0.2742 0.1130 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00410597
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403958.60190879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27320209
PAW double counting = 61629.77937217 -60008.61465578
entropy T*S EENTRO = -0.00142776
eigenvalues EBANDS = -2375.73292587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49991797 eV
energy without entropy = -374.49849021 energy(sigma->0) = -374.49944205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.2337029E+01 (-0.1287242E+00)
number of electron 674.0000010 magnetization 53.2958560
augmentation part 200.8478017 magnetization 37.1415393
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.194746 electrons x Angstroem
Tr[quadrupol] -14343.398503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction -2.239501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12374E+01 rms(broyden)= 0.12373E+01
rms(prec ) = 0.13780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
1.9826 0.9327 0.9327 0.5724 0.1130 0.2996 0.2996 0.2349 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41171704
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403960.47107480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89436032
PAW double counting = 61784.74722193 -60164.74054485
entropy T*S EENTRO = -0.01511354
eigenvalues EBANDS = -2369.05783262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.83694652 eV
energy without entropy = -376.82183298 energy(sigma->0) = -376.83190868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4616233E+01 (-0.1018807E+00)
number of electron 674.0000010 magnetization 50.8694810
augmentation part 200.7878089 magnetization 34.6366376
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.226669 electrons x Angstroem
Tr[quadrupol] -14343.731579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction -1.930299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.13261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.0190 1.0374 1.0374 0.6275 0.6275 0.4957 0.2745 0.2745 0.1130 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72052483
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403971.94201223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.80756378
PAW double counting = 61828.48601198 -60208.53626802
entropy T*S EENTRO = -0.00007939
eigenvalues EBANDS = -2359.38324065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.45317971 eV
energy without entropy = -381.45310032 energy(sigma->0) = -381.45315324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.6009293E+01 (-0.2653205E+00)
number of electron 674.0000010 magnetization 47.7401164
augmentation part 200.5336180 magnetization 32.3763298
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.050480 electrons x Angstroem
Tr[quadrupol] -14344.503421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -0.279268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11113E+01 rms(broyden)= 0.11113E+01
rms(prec ) = 0.11724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.1665 1.3788 1.3788 0.9778 0.5521 0.5521 0.2780 0.2780 0.1130 0.2285
0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37298483
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404000.84110244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.14158929
PAW double counting = 61833.17080213 -60212.66206050
entropy T*S EENTRO = 0.00021183
eigenvalues EBANDS = -2335.03921805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.46247292 eV
energy without entropy = -387.46268475 energy(sigma->0) = -387.46254353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.5286036E+01 (-0.1747495E+00)
number of electron 674.0000010 magnetization 46.1163304
augmentation part 200.3418711 magnetization 31.2921528
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.088781 electrons x Angstroem
Tr[quadrupol] -14345.015921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction 1.285827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94970E+00 rms(broyden)= 0.94968E+00
rms(prec ) = 0.10287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.2182 1.4318 1.4318 1.0140 0.5015 0.5015 0.5112 0.1130 0.2757 0.2757
0.2006 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93792390
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404025.45153123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.86042902
PAW double counting = 61842.81759392 -60221.90250954
entropy T*S EENTRO = -0.00453030
eigenvalues EBANDS = -2314.40020440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74850864 eV
energy without entropy = -392.74397833 energy(sigma->0) = -392.74699853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.1272310E+01 (-0.4547762E-01)
number of electron 674.0000010 magnetization 43.5841126
augmentation part 200.2802334 magnetization 29.0830573
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.052299 electrons x Angstroem
Tr[quadrupol] -14344.905723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.069543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80657E+00 rms(broyden)= 0.80656E+00
rms(prec ) = 0.84451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.1590 1.6127 1.1723 1.1723 0.6686 0.6686 0.5835 0.1130 0.2759 0.2759
0.3017 0.2222 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72179033
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404024.77971733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.34080753
PAW double counting = 61791.12078058 -60169.46029197
entropy T*S EENTRO = -0.00207672
eigenvalues EBANDS = -2316.35643062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02081822 eV
energy without entropy = -394.01874150 energy(sigma->0) = -394.02012598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.3111136E+01 (-0.8407106E-01)
number of electron 674.0000010 magnetization 41.9573327
augmentation part 200.2326421 magnetization 28.2197563
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.007008 electrons x Angstroem
Tr[quadrupol] -14344.461051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.101492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69249E+00 rms(broyden)= 0.69248E+00
rms(prec ) = 0.75396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.1490 2.1490 1.0013 1.0013 0.7754 0.7754 0.4951 0.4375 0.1130 0.2783
0.2783 0.2474 0.2011 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75381791
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404018.62705217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.53228053
PAW double counting = 61660.20207281 -60036.83294934
entropy T*S EENTRO = -0.00129328
eigenvalues EBANDS = -2324.55315107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13195463 eV
energy without entropy = -397.13066134 energy(sigma->0) = -397.13152353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2030185E+01 (-0.3438705E-01)
number of electron 674.0000010 magnetization 41.5683655
augmentation part 200.2066549 magnetization 28.4206387
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.020872 electrons x Angstroem
Tr[quadrupol] -14344.414028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.115472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62133E+00 rms(broyden)= 0.62133E+00
rms(prec ) = 0.66832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.1565 2.1565 0.9956 0.9956 0.8010 0.8010 0.4456 0.4456 0.2819 0.2819
0.1130 0.2381 0.2381 0.2064 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76778636
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404016.98837900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06582224
PAW double counting = 61593.12519624 -59968.86350459
entropy T*S EENTRO = -0.01094402
eigenvalues EBANDS = -2327.65243729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.16214007 eV
energy without entropy = -399.15119605 energy(sigma->0) = -399.15849206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.4713112E+00 (-0.4899016E-02)
number of electron 674.0000010 magnetization 39.3369451
augmentation part 200.1973347 magnetization 26.3617278
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005035 electrons x Angstroem
Tr[quadrupol] -14344.452692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.163060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60935E+00 rms(broyden)= 0.60935E+00
rms(prec ) = 0.65598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
2.2343 2.2343 1.0102 1.0102 0.9665 0.9665 0.5570 0.5570 0.5621 0.1130
0.3298 0.2767 0.2767 0.2414 0.2007 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81538633
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404017.10242579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.67591021
PAW double counting = 61588.99051687 -59964.66816033
entropy T*S EENTRO = -0.01365332
eigenvalues EBANDS = -2327.72534520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.63345124 eV
energy without entropy = -399.61979791 energy(sigma->0) = -399.62890013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12158
total energy-change (2. order) :-0.1697580E+01 (-0.3745587E-01)
number of electron 674.0000010 magnetization 34.7537295
augmentation part 200.1904153 magnetization 22.7922456
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.021807 electrons x Angstroem
Tr[quadrupol] -14344.761575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.031553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57924E+00 rms(broyden)= 0.57924E+00
rms(prec ) = 0.60325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
3.0425 2.0933 1.3733 1.3733 0.9135 0.9135 0.6590 0.6027 0.6027 0.3839
0.1130 0.2773 0.2773 0.2699 0.2366 0.2000 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68386593
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404019.23569184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.35837629
PAW double counting = 61589.31974161 -59965.05507537
entropy T*S EENTRO = -0.02223015
eigenvalues EBANDS = -2326.77433770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.33103123 eV
energy without entropy = -401.30880108 energy(sigma->0) = -401.32362118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14020
total energy-change (2. order) :-0.3216777E+01 (-0.1244270E+00)
number of electron 674.0000010 magnetization 29.7630465
augmentation part 200.1585132 magnetization 19.5651980
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.051053 electrons x Angstroem
Tr[quadrupol] -14345.167851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.414966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51285E+00 rms(broyden)= 0.51283E+00
rms(prec ) = 0.52700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
4.2797 2.0749 1.4789 1.4789 0.8863 0.8863 0.7154 0.6427 0.6427 0.4716
0.1130 0.2769 0.2769 0.3178 0.2642 0.2318 0.2009 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06721721
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404019.73521268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82721990
PAW double counting = 61567.28560664 -59943.01517023
entropy T*S EENTRO = -0.01319975
eigenvalues EBANDS = -2328.35858941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.54780833 eV
energy without entropy = -404.53460858 energy(sigma->0) = -404.54340841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14227
total energy-change (2. order) :-0.3618425E+01 (-0.1293804E+00)
number of electron 674.0000010 magnetization 25.2534983
augmentation part 200.0515592 magnetization 16.8301952
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.028307 electrons x Angstroem
Tr[quadrupol] -14345.287818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.339030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55160E+00 rms(broyden)= 0.55158E+00
rms(prec ) = 0.59178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
6.0460 2.0541 1.5610 1.5610 0.9140 0.9140 0.6672 0.6672 0.6931 0.4702
0.4702 0.1130 0.2773 0.2773 0.3110 0.2443 0.2163 0.1999 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99133409
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404013.36091879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90602804
PAW double counting = 61510.83183632 -59886.37487077
entropy T*S EENTRO = -0.01897904
eigenvalues EBANDS = -2334.53498281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.16623296 eV
energy without entropy = -408.14725392 energy(sigma->0) = -408.15990661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13769
total energy-change (2. order) :-0.2433658E+01 (-0.8338452E-01)
number of electron 674.0000010 magnetization 22.2559396
augmentation part 200.0128833 magnetization 15.7211118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.006866 electrons x Angstroem
Tr[quadrupol] -14345.307159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.263310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56700E+00 rms(broyden)= 0.56699E+00
rms(prec ) = 0.61127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
7.0459 2.0314 1.6027 1.6027 0.9785 0.9785 0.6612 0.6612 0.6402 0.5113
0.5113 0.1130 0.3244 0.2775 0.2775 0.2519 0.2255 0.2001 0.2065 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91563602
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404001.27299177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75203419
PAW double counting = 61461.95335286 -59837.60434860
entropy T*S EENTRO = -0.02860536
eigenvalues EBANDS = -2345.70928828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59989096 eV
energy without entropy = -410.57128559 energy(sigma->0) = -410.59035583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12086
total energy-change (2. order) :-0.1177268E+01 (-0.2834269E-01)
number of electron 674.0000010 magnetization 22.6633039
augmentation part 200.0122677 magnetization 17.6554893
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003625 electrons x Angstroem
Tr[quadrupol] -14345.295458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.128201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56437E+00 rms(broyden)= 0.56436E+00
rms(prec ) = 0.59568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
6.9065 2.0602 1.5611 1.5611 0.9186 0.9186 0.6634 0.6634 0.3515 0.6832
0.5592 0.5592 0.1130 0.2772 0.2772 0.3238 0.2559 0.2319 0.2095 0.2004
0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52412553
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403990.27051228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54739680
PAW double counting = 61440.31422339 -59816.27807024
entropy T*S EENTRO = -0.02774312
eigenvalues EBANDS = -2355.98089890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77715885 eV
energy without entropy = -411.74941572 energy(sigma->0) = -411.76791114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.2256833E+00 (-0.1228843E-02)
number of electron 674.0000010 magnetization 24.7647092
augmentation part 200.0148725 magnetization 19.4983232
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.000765 electrons x Angstroem
Tr[quadrupol] -14345.294162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.027067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55163E+00 rms(broyden)= 0.55163E+00
rms(prec ) = 0.58240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
6.8487 2.0862 1.2788 1.5190 1.5190 0.8850 0.8850 0.7633 0.6581 0.6581
0.6015 0.6015 0.1130 0.3549 0.2770 0.2770 0.3137 0.2544 0.2358 0.2102
0.2006 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62526012
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403991.98066908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33485937
PAW double counting = 61440.52754658 -59816.41392699
entropy T*S EENTRO = -0.02904378
eigenvalues EBANDS = -2354.46118831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00284210 eV
energy without entropy = -411.97379832 energy(sigma->0) = -411.99316084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) : 0.3578579E+00 (-0.6343808E-02)
number of electron 674.0000010 magnetization 26.4600111
augmentation part 200.0186100 magnetization 19.9024707
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.018658 electrons x Angstroem
Tr[quadrupol] -14345.359024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.604246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51461E+00 rms(broyden)= 0.51461E+00
rms(prec ) = 0.53728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
6.7535 2.3454 2.0896 1.4946 1.4946 0.9024 0.9024 0.6802 0.6802 0.7022
0.6531 0.6531 0.4165 0.1130 0.2771 0.2771 0.3318 0.2875 0.2529 0.2318
0.2006 0.2096 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25656308
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403998.60590963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80494013
PAW double counting = 61438.96786981 -59814.64969593
entropy T*S EENTRO = -0.02723276
eigenvalues EBANDS = -2348.78583890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64498422 eV
energy without entropy = -411.61775146 energy(sigma->0) = -411.63590663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) : 0.2361130E-01 (-0.3172391E-02)
number of electron 674.0000010 magnetization 31.2660010
augmentation part 200.0196987 magnetization 23.7874860
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.024041 electrons x Angstroem
Tr[quadrupol] -14345.408090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.778562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50092E+00 rms(broyden)= 0.50092E+00
rms(prec ) = 0.52235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
6.5526 4.3843 2.0854 1.4473 1.4473 0.9945 0.9945 0.7536 0.7536 0.6751
0.6751 0.6023 0.5091 0.1130 0.3641 0.2771 0.2771 0.3084 0.2538 0.2336
0.2099 0.2005 0.1846 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43087256
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404001.97440812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93678717
PAW double counting = 61446.61462000 -59822.38707863
entropy T*S EENTRO = -0.02115096
eigenvalues EBANDS = -2345.61533492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62137292 eV
energy without entropy = -411.60022195 energy(sigma->0) = -411.61432259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12923
total energy-change (2. order) : 0.3369675E+00 (-0.1223274E-01)
number of electron 674.0000010 magnetization 30.7115912
augmentation part 200.0056171 magnetization 21.3576153
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.023609 electrons x Angstroem
Tr[quadrupol] -14345.532419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.905442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56498E+00 rms(broyden)= 0.56497E+00
rms(prec ) = 0.58066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
6.6646 3.8442 2.0882 1.4487 1.4487 0.9871 0.9871 0.7563 0.7563 0.6870
0.6870 0.5964 0.5303 0.1130 0.3626 0.2771 0.2771 0.3083 0.2538 0.2339
0.2100 0.2005 0.1843 0.1867 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55775291
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404009.69742608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63456933
PAW double counting = 61482.14216940 -59858.40111724
entropy T*S EENTRO = -0.00822575
eigenvalues EBANDS = -2337.90644800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28440544 eV
energy without entropy = -411.27617969 energy(sigma->0) = -411.28166353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) :-0.9348149E-01 (-0.4442135E-03)
number of electron 674.0000010 magnetization 20.9043969
augmentation part 200.0054229 magnetization 11.7090197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.029769 electrons x Angstroem
Tr[quadrupol] -14345.524374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.964066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55057E+00 rms(broyden)= 0.55057E+00
rms(prec ) = 0.56602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
8.1978 1.9875 1.9875 2.0952 1.4806 1.4806 1.0538 1.0538 0.8170 0.8170
0.6767 0.6767 0.5597 0.5597 0.1130 0.3912 0.2771 0.2771 0.3297 0.3004
0.2538 0.2345 0.2100 0.2006 0.1844 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61636737
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -404008.38660734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50747178
PAW double counting = 61476.69372669 -59852.89563022
entropy T*S EENTRO = -0.00790713
eigenvalues EBANDS = -2339.29962808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37788693 eV
energy without entropy = -411.36997981 energy(sigma->0) = -411.37525122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16257
total energy-change (2. order) :-0.1310863E+01 (-0.5567259E-01)
number of electron 674.0000010 magnetization 9.1262848
augmentation part 199.9986420 magnetization 4.0784827
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.014641 electrons x Angstroem
Tr[quadrupol] -14344.854360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.517835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56754E+00 rms(broyden)= 0.56752E+00
rms(prec ) = 0.59806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
13.5299 2.3287 2.3287 2.1971 1.4904 1.4904 1.1754 1.1754 0.7764 0.7764
0.6863 0.6863 0.5992 0.5992 0.5370 0.1130 0.3593 0.2771 0.2771 0.3140
0.2729 0.2546 0.2338 0.2099 0.2006 0.1843 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17015546
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403971.55082119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82831361
PAW double counting = 61386.94286597 -59763.13892344
entropy T*S EENTRO = -0.02829244
eigenvalues EBANDS = -2375.30636779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68874984 eV
energy without entropy = -412.66045739 energy(sigma->0) = -412.67931902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16964
total energy-change (2. order) : 0.1244906E-01 (-0.5457446E-01)
number of electron 674.0000010 magnetization 5.0406815
augmentation part 200.0520675 magnetization 3.6890298
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.037495 electrons x Angstroem
Tr[quadrupol] -14343.908419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.543047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42963E+00 rms(broyden)= 0.42960E+00
rms(prec ) = 0.45379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
15.4434 2.3102 2.3102 2.2145 1.4929 1.4929 1.1852 1.1852 0.7343 0.7343
0.6754 0.6754 0.6212 0.6212 0.5451 0.1130 0.3557 0.2771 0.2771 0.3195
0.2809 0.2609 0.2345 0.2345 0.2006 0.2102 0.1841 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19533293
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403922.57559303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53933074
PAW double counting = 61279.13175019 -59655.52039779
entropy T*S EENTRO = 0.01693128
eigenvalues EBANDS = -2423.85797509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67630078 eV
energy without entropy = -412.69323206 energy(sigma->0) = -412.68194454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14551
total energy-change (2. order) :-0.1006420E+01 (-0.8771509E-02)
number of electron 674.0000010 magnetization 5.9895803
augmentation part 200.0875467 magnetization 5.1972242
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.050061 electrons x Angstroem
Tr[quadrupol] -14343.517045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.023762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32254E+00 rms(broyden)= 0.32253E+00
rms(prec ) = 0.33933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
15.0081 2.3045 2.3045 2.1604 1.5191 1.5191 1.1818 1.1818 0.7219 0.7219
0.6501 0.6501 0.6240 0.6240 0.5128 0.3973 0.3973 0.1130 0.3509 0.2771
0.2771 0.3108 0.2634 0.2562 0.2338 0.2099 0.2006 0.1843 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67601595
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403904.05254536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42455587
PAW double counting = 61257.60181527 -59634.12421727
entropy T*S EENTRO = 0.00644733
eigenvalues EBANDS = -2442.60911267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68272089 eV
energy without entropy = -413.68916821 energy(sigma->0) = -413.68487000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.1180502E+00 (-0.7179489E-03)
number of electron 674.0000010 magnetization 6.7484134
augmentation part 200.0888194 magnetization 5.8290785
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.050983 electrons x Angstroem
Tr[quadrupol] -14343.537325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.194734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29323E+00 rms(broyden)= 0.29323E+00
rms(prec ) = 0.30671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
16.0478 2.3904 2.3904 1.9971 1.5751 1.5751 1.2396 1.2396 0.8522 0.8522
0.6569 0.6569 0.6792 0.6792 0.6198 0.6198 0.5218 0.1130 0.3586 0.2771
0.2771 0.3118 0.2793 0.2547 0.2006 0.2100 0.2328 0.2309 0.1842 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84698484
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403904.22271377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28324449
PAW double counting = 61289.92721761 -59666.69721466
entropy T*S EENTRO = 0.00816707
eigenvalues EBANDS = -2442.34077662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80077104 eV
energy without entropy = -413.80893811 energy(sigma->0) = -413.80349340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.3824629E+00 (-0.2182319E-02)
number of electron 674.0000010 magnetization 3.7492850
augmentation part 200.1131867 magnetization 2.8181614
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.064649 electrons x Angstroem
Tr[quadrupol] -14343.358277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 1.514998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28731E+00 rms(broyden)= 0.28731E+00
rms(prec ) = 0.29997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
19.3264 2.2570 2.2570 1.8293 1.8293 1.7795 1.3123 1.3123 0.9504 0.9504
0.6769 0.6769 0.6870 0.6870 0.6105 0.6105 0.5624 0.1130 0.3694 0.2771
0.2771 0.3300 0.3024 0.2586 0.2504 0.2343 0.2100 0.2006 0.1840 0.1811
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16720282
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403895.71780091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76517576
PAW double counting = 61354.87117156 -59732.39528904
entropy T*S EENTRO = 0.01182160
eigenvalues EBANDS = -2450.27983572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18323394 eV
energy without entropy = -414.19505553 energy(sigma->0) = -414.18717447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13421
total energy-change (2. order) :-0.4938095E+00 (-0.4961004E-02)
number of electron 674.0000010 magnetization 1.4712075
augmentation part 200.1825637 magnetization 1.0360139
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.092261 electrons x Angstroem
Tr[quadrupol] -14342.739303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 1.611501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15389E+00 rms(broyden)= 0.15389E+00
rms(prec ) = 0.16067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
20.9179 2.1517 2.1517 2.0421 2.0421 1.6692 1.3858 1.3858 1.0279 1.0279
0.7568 0.7568 0.6591 0.6591 0.6616 0.5878 0.5878 0.4721 0.1130 0.3593
0.2771 0.2771 0.3108 0.2882 0.2526 0.2526 0.2340 0.2100 0.2006 0.1843
0.1810 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26357876
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403868.73856147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99671951
PAW double counting = 61378.38938229 -59756.69734393
entropy T*S EENTRO = 0.00120750
eigenvalues EBANDS = -2476.28634611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67704346 eV
energy without entropy = -414.67825096 energy(sigma->0) = -414.67744596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) :-0.5684874E+00 (-0.3088392E-02)
number of electron 674.0000010 magnetization 1.6205219
augmentation part 200.2187203 magnetization 1.6241990
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.107422 electrons x Angstroem
Tr[quadrupol] -14342.158122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 0.914802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11488E+00 rms(broyden)= 0.11488E+00
rms(prec ) = 0.12018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
20.9954 2.1416 2.1416 2.2697 2.2697 1.4369 1.4369 1.5256 1.0867 1.0867
0.8049 0.8049 0.6521 0.6521 0.7144 0.5936 0.5936 0.4887 0.1130 0.3586
0.3586 0.2771 0.2771 0.3172 0.2882 0.2545 0.2487 0.2341 0.2100 0.2006
0.1842 0.1810 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56679119
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403847.00422517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28223644
PAW double counting = 61377.69346807 -59756.27000177
entropy T*S EENTRO = -0.00090761
eigenvalues EBANDS = -2496.90721196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24553082 eV
energy without entropy = -415.24462322 energy(sigma->0) = -415.24522829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.6329858E+00 (-0.2829524E-02)
number of electron 674.0000010 magnetization 1.5299867
augmentation part 200.2198950 magnetization 1.5028157
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.142973 electrons x Angstroem
Tr[quadrupol] -14341.879826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 5.909917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79010E-01 rms(broyden)= 0.79007E-01
rms(prec ) = 0.93255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
21.8392 2.5037 2.5037 2.0413 2.0413 1.4497 1.4497 1.2652 1.1833 1.1833
0.8753 0.8753 0.6572 0.6572 0.6601 0.6601 0.6723 0.5643 0.5643 0.1130
0.3645 0.2771 0.2771 0.3385 0.3073 0.2786 0.2524 0.2481 0.2340 0.2100
0.2006 0.1842 0.1810 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.56164633
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403831.94402253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60016840
PAW double counting = 61405.57118879 -59784.33053666
entropy T*S EENTRO = -0.00185093
eigenvalues EBANDS = -2516.72943004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87851664 eV
energy without entropy = -415.87666571 energy(sigma->0) = -415.87789967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.1932326E+00 (-0.2129964E-02)
number of electron 674.0000010 magnetization 1.0117141
augmentation part 200.2194586 magnetization 0.9821958
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.159415 electrons x Angstroem
Tr[quadrupol] -14341.505237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 8.967727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77422E-01 rms(broyden)= 0.77420E-01
rms(prec ) = 0.85950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
22.4471 2.5381 2.5381 2.0271 2.0271 1.3480 1.3480 1.4391 1.4391 0.9416
0.9416 0.9972 0.7284 0.7284 0.6647 0.6647 0.6118 0.5759 0.5759 0.1130
0.3998 0.3824 0.2771 0.2771 0.3227 0.3040 0.2750 0.2535 0.2470 0.2341
0.2100 0.2006 0.1842 0.1810 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.61931081
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403817.60073419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39532685
PAW double counting = 61416.24011418 -59794.99529078
entropy T*S EENTRO = -0.00168519
eigenvalues EBANDS = -2534.12311088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07174920 eV
energy without entropy = -416.07006402 energy(sigma->0) = -416.07118747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.3063410E-01 (-0.1148024E-02)
number of electron 674.0000010 magnetization 0.8022426
augmentation part 200.2245037 magnetization 0.8515499
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.160901 electrons x Angstroem
Tr[quadrupol] -14341.108182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction 9.531434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71536E-01 rms(broyden)= 0.71535E-01
rms(prec ) = 0.75374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.7129 2.5801 2.5801 2.0301 2.0301 2.0253 1.3391 1.3391 1.2934 1.0020
1.0020 0.9220 0.7816 0.7816 0.6513 0.6513 0.6580 0.5757 0.5757 0.4866
0.1130 0.3742 0.2771 0.2771 0.3372 0.3082 0.2809 0.2569 0.2341 0.2479
0.2479 0.2100 0.2006 0.1842 0.1810 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18300359
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403805.10626128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35238834
PAW double counting = 61411.72693146 -59790.38334531
entropy T*S EENTRO = -0.00127224
eigenvalues EBANDS = -2547.26814787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10238330 eV
energy without entropy = -416.10111107 energy(sigma->0) = -416.10195923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.9281294E-01 (-0.6485998E-03)
number of electron 674.0000010 magnetization 0.8537721
augmentation part 200.2255104 magnetization 0.9204738
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.158523 electrons x Angstroem
Tr[quadrupol] -14340.844209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction 9.390569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68417E-01 rms(broyden)= 0.68416E-01
rms(prec ) = 0.72296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
22.7735 2.7797 2.7797 2.2551 2.0371 2.0371 1.3611 1.3611 1.2904 1.0472
1.0472 0.8149 0.8149 0.7613 0.7613 0.6508 0.6508 0.5910 0.5910 0.5103
0.1130 0.3852 0.3629 0.2771 0.2771 0.3177 0.3037 0.2765 0.2528 0.2476
0.2341 0.2100 0.2006 0.1810 0.1843 0.1709 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04216136
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403797.32835045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26383542
PAW double counting = 61403.64766744 -59782.15985733
entropy T*S EENTRO = -0.00082988
eigenvalues EBANDS = -2555.05414280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19519624 eV
energy without entropy = -416.19436637 energy(sigma->0) = -416.19491962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.7677631E-01 (-0.1005107E-02)
number of electron 674.0000010 magnetization 0.8513513
augmentation part 200.2230043 magnetization 0.8746221
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.154462 electrons x Angstroem
Tr[quadrupol] -14340.495287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 9.149994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60642E-01 rms(broyden)= 0.60641E-01
rms(prec ) = 0.66026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
22.7779 2.9140 2.9140 2.4027 2.0483 2.0483 1.5478 1.4139 1.4139 1.0727
1.0727 0.8529 0.8529 0.7726 0.7726 0.6569 0.6569 0.6045 0.6045 0.5827
0.4915 0.1130 0.3698 0.3477 0.2771 0.2771 0.3111 0.2925 0.2719 0.2527
0.2470 0.2341 0.2100 0.2006 0.1842 0.1810 0.1710 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80162276
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403787.49580831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19567483
PAW double counting = 61398.66182240 -59777.01412204
entropy T*S EENTRO = -0.00029601
eigenvalues EBANDS = -2564.81518619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27197256 eV
energy without entropy = -416.27167654 energy(sigma->0) = -416.27187388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) :-0.6756616E-01 (-0.1406389E-02)
number of electron 674.0000010 magnetization 0.7167226
augmentation part 200.2182210 magnetization 0.6891281
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.147927 electrons x Angstroem
Tr[quadrupol] -14340.012339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000640 eV
added-field ion interaction 8.762890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55509E-01 rms(broyden)= 0.55508E-01
rms(prec ) = 0.60555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
22.8619 4.7138 2.0374 2.0374 2.2274 2.2274 2.0362 1.3949 1.3949 1.0228
1.0228 0.9311 0.9311 0.8334 0.8334 0.6581 0.6581 0.6793 0.5921 0.5921
0.5013 0.1130 0.3686 0.3686 0.2771 0.2771 0.3279 0.3041 0.2784 0.2341
0.2608 0.2534 0.2472 0.2100 0.2006 0.1842 0.1810 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41457681
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403774.04543348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12276376
PAW double counting = 61397.08492476 -59775.32673267
entropy T*S EENTRO = 0.00004677
eigenvalues EBANDS = -2577.98400466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33953871 eV
energy without entropy = -416.33958549 energy(sigma->0) = -416.33955430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.8858984E-01 (-0.7808911E-03)
number of electron 674.0000010 magnetization 0.6503090
augmentation part 200.2162416 magnetization 0.5992236
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.139045 electrons x Angstroem
Tr[quadrupol] -14339.557329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction 7.406997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38723E-01 rms(broyden)= 0.38722E-01
rms(prec ) = 0.42009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
23.0071 5.2491 2.4312 2.4312 2.0234 2.0234 1.9607 1.3603 1.3603 1.0114
1.0114 0.9711 0.9711 0.8146 0.8146 0.8439 0.6559 0.6559 0.5857 0.5857
0.4698 0.4537 0.1130 0.3858 0.3626 0.2771 0.2771 0.3103 0.3008 0.2794
0.2341 0.2542 0.2487 0.2487 0.2100 0.2006 0.1842 0.1810 0.1709 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05875871
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403761.94854277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00056079
PAW double counting = 61396.64328928 -59774.86838887
entropy T*S EENTRO = -0.00044466
eigenvalues EBANDS = -2588.70768103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42812856 eV
energy without entropy = -416.42768389 energy(sigma->0) = -416.42798034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.7718815E-01 (-0.2053896E-03)
number of electron 674.0000010 magnetization 0.5725209
augmentation part 200.2165872 magnetization 0.5096469
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.132955 electrons x Angstroem
Tr[quadrupol] -14339.412332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction 6.685864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31213E-01 rms(broyden)= 0.31212E-01
rms(prec ) = 0.33802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
23.0965 5.9549 2.5174 2.5174 2.0214 2.0214 1.9092 1.3536 1.3536 1.1209
1.1209 0.9983 0.9983 0.8089 0.8089 0.8735 0.6555 0.6555 0.5926 0.5926
0.5594 0.5594 0.4459 0.1130 0.3793 0.3512 0.2771 0.2771 0.3094 0.3017
0.2764 0.2341 0.2524 0.2476 0.2476 0.2100 0.2006 0.1842 0.1810 0.1709
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.33767410
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.77772622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89911865
PAW double counting = 61394.96515747 -59773.19392685
entropy T*S EENTRO = -0.00053452
eigenvalues EBANDS = -2592.12939934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50531671 eV
energy without entropy = -416.50478219 energy(sigma->0) = -416.50513854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.5639017E-01 (-0.1844351E-03)
number of electron 674.0000010 magnetization 0.2957768
augmentation part 200.2166917 magnetization 0.2272690
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.123004 electrons x Angstroem
Tr[quadrupol] -14339.301240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction 5.818461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28738E-01 rms(broyden)= 0.28738E-01
rms(prec ) = 0.31202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
23.1487 8.0026 2.4587 2.4587 2.0224 2.0224 1.7824 1.7824 1.3617 1.3617
1.4532 1.0150 1.0150 0.8226 0.8226 0.7626 0.7626 0.6566 0.6566 0.6118
0.5926 0.5926 0.4723 0.1130 0.3921 0.3636 0.2771 0.2771 0.3324 0.3003
0.3003 0.2748 0.2006 0.2100 0.2341 0.2533 0.2458 0.2458 0.1842 0.1810
0.1709 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.47034561
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403755.22688295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82840847
PAW double counting = 61396.40814391 -59774.64015943
entropy T*S EENTRO = -0.00069544
eigenvalues EBANDS = -2593.79518704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56170688 eV
energy without entropy = -416.56101144 energy(sigma->0) = -416.56147507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.1398382E+00 (-0.3123858E-03)
number of electron 674.0000010 magnetization 0.0892379
augmentation part 200.2147095 magnetization 0.0473161
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.107385 electrons x Angstroem
Tr[quadrupol] -14339.128955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction 4.759248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17984E-01 rms(broyden)= 0.17984E-01
rms(prec ) = 0.21607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
23.4019 9.7440 2.5556 2.5556 2.0204 2.0204 1.9275 1.9275 1.3664 1.3664
1.3903 1.0210 1.0210 0.8267 0.8267 0.8085 0.8085 0.6558 0.6558 0.6353
0.5866 0.5866 0.5191 0.5026 0.1130 0.3869 0.3626 0.2771 0.2771 0.3235
0.3032 0.2978 0.2741 0.2006 0.2100 0.2341 0.2529 0.2459 0.2459 0.1842
0.1810 0.1709 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41123805
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403751.81814018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69422847
PAW double counting = 61400.28645376 -59778.49861604
entropy T*S EENTRO = -0.00069013
eigenvalues EBANDS = -2596.17033901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70154509 eV
energy without entropy = -416.70085495 energy(sigma->0) = -416.70131504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.6517052E-01 (-0.7228630E-04)
number of electron 674.0000010 magnetization 0.0003709
augmentation part 200.2183463 magnetization -0.0077293
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.100573 electrons x Angstroem
Tr[quadrupol] -14339.071359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 4.157266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11812E-01 rms(broyden)= 0.11812E-01
rms(prec ) = 0.13772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
23.4931 10.2922 2.6184 2.6184 2.0224 2.0224 2.1076 1.5328 1.5328 1.3715
1.3715 1.0185 1.0185 0.8664 0.8664 0.8143 0.8143 0.6556 0.6556 0.7049
0.5877 0.5877 0.5708 0.4967 0.1130 0.3776 0.3776 0.2771 0.2771 0.3462
0.3190 0.3085 0.2909 0.2730 0.2006 0.2100 0.2341 0.2531 0.2458 0.2458
0.1842 0.1810 0.1709 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80929732
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403750.59293133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62622274
PAW double counting = 61400.96101245 -59779.19470940
entropy T*S EENTRO = -0.00070788
eigenvalues EBANDS = -2596.76921950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76671561 eV
energy without entropy = -416.76600772 energy(sigma->0) = -416.76647965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.1436382E-01 (-0.2226654E-04)
number of electron 674.0000010 magnetization -0.0543599
augmentation part 200.2206521 magnetization -0.0462879
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.095708 electrons x Angstroem
Tr[quadrupol] -14339.067161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 3.670611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85313E-02 rms(broyden)= 0.85310E-02
rms(prec ) = 0.95630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
23.5946 10.4619 2.7113 1.8082 1.8082 1.8581 1.8581 1.3315 1.3315 1.3333
1.3333 0.7937 0.7937 0.7843 0.7843 0.5874 0.5874 0.5247 0.5247 0.5381
0.4490 0.4007 0.3646 0.3424 0.3072 0.3018 0.3018 0.1671 0.1709 0.1765
0.1947 0.1947 0.1841 0.2120 0.2787 0.2743 0.2558 0.2543 0.2424 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32267037
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403750.78134475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60959019
PAW double counting = 61400.77629149 -59779.03241705
entropy T*S EENTRO = -0.00071338
eigenvalues EBANDS = -2596.06947629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78107942 eV
energy without entropy = -416.78036604 energy(sigma->0) = -416.78084163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.2972555E-02 (-0.1513518E-04)
number of electron 674.0000010 magnetization 0.0031692
augmentation part 200.2222960 magnetization 0.0231625
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.089414 electrons x Angstroem
Tr[quadrupol] -14339.107696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 3.429215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73619E-02 rms(broyden)= 0.73615E-02
rms(prec ) = 0.83467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
23.2852 11.0248 2.7201 1.8341 1.8341 2.1986 1.3548 1.3548 1.4539 1.4539
1.4760 0.8522 0.8522 0.7821 0.7821 0.5512 0.5512 0.5783 0.5783 0.5219
0.5219 0.4737 0.3926 0.3639 0.1669 0.1699 0.1711 0.1834 0.1914 0.1914
0.2121 0.3231 0.3021 0.3021 0.3050 0.2740 0.2406 0.2446 0.2546 0.2546
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08130849
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403752.13042866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60750050
PAW double counting = 61401.02022302 -59779.30617989
entropy T*S EENTRO = -0.00074574
eigenvalues EBANDS = -2594.45004970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78405198 eV
energy without entropy = -416.78330624 energy(sigma->0) = -416.78380340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) :-0.3622575E-02 (-0.9032296E-05)
number of electron 674.0000010 magnetization 0.0229475
augmentation part 200.2205251 magnetization 0.0290330
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.084454 electrons x Angstroem
Tr[quadrupol] -14339.121384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 2.987033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48361E-02 rms(broyden)= 0.48358E-02
rms(prec ) = 0.62986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
23.1883 11.4970 2.7669 2.1637 1.8323 1.8323 1.6372 1.6372 1.3325 1.3325
1.1072 1.1072 0.9518 0.7889 0.7889 0.7578 0.5349 0.5349 0.5813 0.5665
0.5665 0.4960 0.3963 0.3636 0.3598 0.3196 0.3012 0.3012 0.3049 0.1670
0.1708 0.1741 0.1865 0.1855 0.1969 0.2113 0.2791 0.2551 0.2538 0.2403
0.2475 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63915189
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403753.30434905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61150130
PAW double counting = 61401.31470224 -59779.60493574
entropy T*S EENTRO = -0.00080436
eigenvalues EBANDS = -2592.83726083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78767455 eV
energy without entropy = -416.78687019 energy(sigma->0) = -416.78740643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8746
total energy-change (2. order) :-0.3116410E-02 (-0.6163886E-05)
number of electron 674.0000010 magnetization 0.0140870
augmentation part 200.2188634 magnetization 0.0126948
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.081197 electrons x Angstroem
Tr[quadrupol] -14339.144726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 2.871841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30401E-02 rms(broyden)= 0.30398E-02
rms(prec ) = 0.34274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
23.1942 11.6586 2.8281 1.8476 1.8476 2.0650 2.0650 1.5852 1.2979 1.2979
1.3073 1.3073 0.8652 0.8652 0.7825 0.7825 0.6090 0.6090 0.5635 0.5635
0.5328 0.5328 0.4387 0.3960 0.3628 0.1522 0.3384 0.1676 0.1709 0.1830
0.1830 0.2013 0.2084 0.3033 0.3033 0.3057 0.3056 0.2760 0.2391 0.2522
0.2469 0.2469 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52397529
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403754.36192695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61584497
PAW double counting = 61400.43292958 -59778.71875136
entropy T*S EENTRO = -0.00079130
eigenvalues EBANDS = -2591.67639119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79079096 eV
energy without entropy = -416.78999966 energy(sigma->0) = -416.79052720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8072
total energy-change (2. order) :-0.1787008E-02 (-0.3722711E-05)
number of electron 674.0000010 magnetization 0.0058200
augmentation part 200.2182538 magnetization 0.0050322
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077017 electrons x Angstroem
Tr[quadrupol] -14339.157747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.494201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23574E-02 rms(broyden)= 0.23571E-02
rms(prec ) = 0.27716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
23.1931 11.7900 2.9866 2.3755 2.3755 1.8396 1.8396 1.3589 1.3589 1.4102
1.4102 1.2708 0.8953 0.8953 0.7762 0.7762 0.6577 0.6577 0.5473 0.5473
0.5652 0.5652 0.4872 0.3969 0.3776 0.3578 0.1646 0.1687 0.1710 0.1839
0.1839 0.1976 0.2103 0.3244 0.3037 0.3037 0.3084 0.2997 0.2747 0.2524
0.2524 0.2409 0.2466 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14635410
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403755.38269690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61952205
PAW double counting = 61399.36401068 -59777.64863461
entropy T*S EENTRO = -0.00080862
eigenvalues EBANDS = -2590.28464466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79257797 eV
energy without entropy = -416.79176935 energy(sigma->0) = -416.79230843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7571
total energy-change (2. order) :-0.1256937E-02 (-0.2635403E-05)
number of electron 674.0000010 magnetization 0.0172719
augmentation part 200.2180687 magnetization 0.0180266
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.073078 electrons x Angstroem
Tr[quadrupol] -14339.168539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 2.148591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23394E-02 rms(broyden)= 0.23391E-02
rms(prec ) = 0.30064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
16.1034 11.6421 2.7003 2.1631 2.1631 1.7163 1.7163 1.6171 1.6171 0.9510
0.9510 0.9076 0.9076 0.7165 0.6526 0.6526 0.5564 0.5564 0.5014 0.4604
0.4604 0.1233 0.4181 0.3948 0.3622 0.3351 0.1673 0.1710 0.1821 0.1838
0.2106 0.3071 0.2312 0.2970 0.2894 0.2782 0.2631 0.2443 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80076222
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403756.29923383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62215444
PAW double counting = 61398.31098538 -59776.59591480
entropy T*S EENTRO = -0.00081158
eigenvalues EBANDS = -2589.02609673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79383491 eV
energy without entropy = -416.79302333 energy(sigma->0) = -416.79356438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6924
total energy-change (2. order) :-0.7280115E-03 (-0.1505119E-05)
number of electron 674.0000010 magnetization 0.0118287
augmentation part 200.2178532 magnetization 0.0103051
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.071017 electrons x Angstroem
Tr[quadrupol] -14339.171072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 1.876099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13922E-02 rms(broyden)= 0.13917E-02
rms(prec ) = 0.15831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
16.7156 11.8303 2.6772 2.3865 2.2484 1.7357 1.7357 1.7088 1.7088 0.9428
0.9428 0.9577 0.9577 0.7862 0.6692 0.6692 0.5206 0.5206 0.5549 0.4838
0.4838 0.4514 0.1173 0.4149 0.3701 0.1673 0.1709 0.1825 0.1832 0.3356
0.3305 0.2110 0.3074 0.2298 0.2909 0.2787 0.2787 0.2633 0.2446 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52827904
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403756.88100895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62394573
PAW double counting = 61397.98932117 -59776.27486816
entropy T*S EENTRO = -0.00080659
eigenvalues EBANDS = -2588.17374515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79456292 eV
energy without entropy = -416.79375633 energy(sigma->0) = -416.79429406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6721
total energy-change (2. order) :-0.7555976E-03 (-0.8274128E-06)
number of electron 674.0000010 magnetization -0.0062854
augmentation part 200.2180179 magnetization -0.0071341
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.069546 electrons x Angstroem
Tr[quadrupol] -14339.163952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 1.629754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92978E-03 rms(broyden)= 0.92911E-03
rms(prec ) = 0.10501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
16.7768 11.8760 2.6897 2.6897 2.1849 1.6981 1.6981 1.6779 1.6779 1.3551
0.9517 0.9517 0.8208 0.8208 0.6970 0.6521 0.6521 0.5811 0.5811 0.4785
0.4785 0.4515 0.1199 0.4215 0.3713 0.3713 0.3358 0.1673 0.1709 0.1826
0.1826 0.2113 0.3096 0.3027 0.2298 0.2870 0.2784 0.2635 0.2672 0.2445
0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28193930
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.10926953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62387441
PAW double counting = 61397.60047597 -59775.88664187
entropy T*S EENTRO = -0.00079714
eigenvalues EBANDS = -2587.69921966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79531852 eV
energy without entropy = -416.79452138 energy(sigma->0) = -416.79505281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6444
total energy-change (2. order) :-0.5388405E-03 (-0.4081389E-06)
number of electron 674.0000010 magnetization -0.0126091
augmentation part 200.2181556 magnetization -0.0098793
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.068533 electrons x Angstroem
Tr[quadrupol] -14339.134331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 0.992584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10759E-02 rms(broyden)= 0.10753E-02
rms(prec ) = 0.13168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
16.6896 11.8994 2.9630 2.6945 2.1402 1.7408 1.7408 1.7005 1.7005 1.5482
0.9484 0.9484 0.8952 0.8952 0.7208 0.6550 0.6550 0.5527 0.5527 0.5511
0.4977 0.4977 0.1053 0.4438 0.4147 0.3712 0.3522 0.3377 0.1673 0.1709
0.1825 0.1827 0.2116 0.3079 0.2994 0.2278 0.2853 0.2781 0.2633 0.2572
0.2442 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64477331
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.26084562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62385364
PAW double counting = 61397.43691010 -59775.72320538
entropy T*S EENTRO = -0.00079601
eigenvalues EBANDS = -2586.91086740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79585736 eV
energy without entropy = -416.79506135 energy(sigma->0) = -416.79559202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4955
total energy-change (2. order) :-0.3931401E-03 (-0.2599703E-06)
number of electron 674.0000010 magnetization -0.0067101
augmentation part 200.2181122 magnetization -0.0027969
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.067939 electrons x Angstroem
Tr[quadrupol] -14339.115289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 0.578560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97968E-03 rms(broyden)= 0.97907E-03
rms(prec ) = 0.10953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
16.7800 11.9308 3.3400 2.6828 1.6870 1.6870 2.0818 1.7065 1.7065 1.6977
0.9858 0.9858 1.0153 1.0153 0.7478 0.6594 0.6594 0.6970 0.5526 0.5526
0.4832 0.4832 0.1097 0.4485 0.4224 0.3715 0.3697 0.3380 0.1673 0.1709
0.1828 0.1828 0.2114 0.3130 0.3065 0.2271 0.2851 0.2851 0.2778 0.2633
0.2526 0.2441 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23075189
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.43538070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62424014
PAW double counting = 61397.46996329 -59775.75664169
entropy T*S EENTRO = -0.00079428
eigenvalues EBANDS = -2586.32270915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79625050 eV
energy without entropy = -416.79545622 energy(sigma->0) = -416.79598574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5572
total energy-change (2. order) :-0.2228591E-03 (-0.3350400E-06)
number of electron 674.0000010 magnetization -0.0033770
augmentation part 200.2179639 magnetization -0.0009883
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.065652 electrons x Angstroem
Tr[quadrupol] -14339.246889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 3.105571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15222E-02 rms(broyden)= 0.15218E-02
rms(prec ) = 0.21977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
10.8268 10.8268 3.3588 2.6054 2.1254 1.7679 1.7679 1.3651 1.3651 1.0044
1.0044 0.8414 0.8414 0.8268 0.6570 0.6570 0.5797 0.5797 0.5348 0.5348
0.0473 0.4655 0.4257 0.3839 0.1673 0.1709 0.1809 0.1839 0.3417 0.3335
0.3335 0.3096 0.2888 0.2888 0.2334 0.2665 0.2540 0.2422 0.2469 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75777207
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.64829292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62508059
PAW double counting = 61397.57850901 -59775.86586838
entropy T*S EENTRO = -0.00080292
eigenvalues EBANDS = -2588.63719080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79647336 eV
energy without entropy = -416.79567043 energy(sigma->0) = -416.79620572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3661
total energy-change (2. order) : 0.7290040E-04 (-0.7539793E-07)
number of electron 674.0000010 magnetization -0.0036262
augmentation part 200.2179021 magnetization -0.0017283
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.064503 electrons x Angstroem
Tr[quadrupol] -14339.309137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 4.205948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17769E-02 rms(broyden)= 0.17766E-02
rms(prec ) = 0.26037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
10.9599 10.9599 3.4183 2.6056 2.1519 1.7676 1.7676 1.3454 1.3454 1.0915
1.0915 0.8314 0.8314 0.8516 0.0066 0.6980 0.6980 0.5890 0.5890 0.5617
0.5617 0.5257 0.4304 0.3847 0.1671 0.1709 0.1809 0.1830 0.3397 0.3397
0.3394 0.3134 0.2940 0.2916 0.2276 0.2676 0.2389 0.2541 0.2522 0.2444
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85815375
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.77780597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62562163
PAW double counting = 61397.53410764 -59775.82213540
entropy T*S EENTRO = -0.00080525
eigenvalues EBANDS = -2589.60785685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79640046 eV
energy without entropy = -416.79559521 energy(sigma->0) = -416.79613204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3218
total energy-change (2. order) :-0.8979114E-06 (-0.3556980E-07)
number of electron 674.0000010 magnetization -0.0036262
augmentation part 200.2179021 magnetization -0.0017283
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.063891 electrons x Angstroem
Tr[quadrupol] -14339.337998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 4.737909 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39011690
Ewald energy TEWEN = 353894.44368668
-Hartree energ DENC = -403757.77423566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62560812
PAW double counting = 61397.54265810 -59775.83068313
entropy T*S EENTRO = -0.00080787
eigenvalues EBANDS = -2590.14337781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79640136 eV
energy without entropy = -416.79559349 energy(sigma->0) = -416.79613207
--------------------------------------------------------------------------------------------------------
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 -73.9544 2 -73.9446 3 -73.9489 4 -73.9597 5 -73.9526
6 -73.9567 7 -73.9523 8 -73.9540 9 -73.9649 10 -73.9440
11 -73.9549 12 -73.9422 13 -73.9607 14 -73.9554 15 -73.9593
16 -73.9480 17 -74.4689 18 -74.4811 19 -74.4628 20 -74.4680
21 -74.4676 22 -74.4758 23 -74.4604 24 -74.4820 25 -74.4692
26 -74.4675 27 -74.4736 28 -74.4679 29 -74.4804 30 -74.4767
31 -74.4768 32 -74.4760 33 -74.4831 34 -74.4664 35 -74.4947
36 -74.4729 37 -74.4681 38 -74.4597 39 -74.4714 40 -74.4729
41 -74.4657 42 -74.4646 43 -74.4712 44 -74.4640 45 -74.4532
46 -74.4703 47 -74.4992 48 -74.4617 49 -73.9538 50 -73.9462
51 -73.9900 52 -73.9602 53 -74.0369 54 -73.9224 55 -73.9674
56 -73.9584 57 -73.9584 58 -73.9524 59 -73.9528 60 -73.9601
61 -73.9623 62 -73.9937 63 -73.9338 64 -73.9602 65 -40.5826
66 -39.6134 67 -39.5654 68 -40.1475 69 -76.4208 70 -76.4196
71 -76.5442 72 -75.9387 73 -94.9331
E-fermi : -0.3044 XC(G=0): -5.1148 alpha+bet : -5.3768
Fermi energy: -0.3044414159
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1516 1.00000
2 -20.9445 1.00000
3 -20.7850 1.00000
4 -20.0848 1.00000
5 -12.4058 1.00000
6 -9.9009 1.00000
7 -9.4854 1.00000
8 -8.6723 1.00000
9 -8.5382 1.00000
10 -8.0646 1.00000
11 -8.0605 1.00000
12 -8.0595 1.00000
13 -8.0583 1.00000
14 -8.0564 1.00000
15 -8.0522 1.00000
16 -7.4453 1.00000
17 -7.3804 1.00000
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20 -7.1270 1.00000
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22 -6.9942 1.00000
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27 -6.9674 1.00000
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35 -6.2633 1.00000
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55 -6.0558 1.00000
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60 -5.9216 1.00000
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62 -5.8616 1.00000
63 -5.8592 1.00000
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65 -5.8506 1.00000
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84 -5.2231 1.00000
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86 -5.2203 1.00000
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204 -3.0861 1.00000
205 -3.0788 1.00000
206 -3.0372 1.00000
207 -3.0274 1.00000
208 -3.0055 1.00000
209 -3.0020 1.00000
210 -2.9931 1.00000
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274 -1.6250 1.00000
275 -1.5807 1.00000
276 -1.5729 1.00000
277 -1.5715 1.00000
278 -1.5687 1.00000
279 -1.5615 1.00000
280 -1.5355 1.00000
281 -1.5271 1.00000
282 -1.5190 1.00000
283 -1.5178 1.00000
284 -1.5116 1.00000
285 -1.5023 1.00000
286 -1.4918 1.00000
287 -1.4789 1.00000
288 -1.3844 1.00000
289 -1.3653 1.00000
290 -1.3647 1.00000
291 -1.3579 1.00000
292 -1.3541 1.00000
293 -1.3481 1.00000
294 -1.3416 1.00000
295 -1.2500 1.00000
296 -1.2458 1.00000
297 -1.2410 1.00000
298 -1.0743 1.00000
299 -1.0573 1.00000
300 -1.0415 1.00000
301 -0.8460 1.00000
302 -0.8401 1.00000
303 -0.8372 1.00000
304 -0.8362 1.00000
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| |
| 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) -37.71811
E6 (eV) : -19.9444
E8 (eV) : -17.7737
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389371.72093388830.64814************ -349.80936 -211.98428 -29.25239
Hartree399610.10154399197.24659************ -241.20167 -169.72107 12.13738
E(xc) -2990.95870 -2991.28882 -3009.16349 -0.43579 -0.20259 -0.21868
Local ************************807208.27004 569.69415 379.65410 11.23222
n-local 307.32863 300.47971 239.27254 0.81517 2.14328 1.13772
augment 3336.35654 3338.74759 3449.66638 0.88219 -1.17750 -0.53402
Kinetic 9868.53190 9875.67379 10137.87096 20.33900 1.65525 6.33694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69348 -39.62211 -26.78043 0.02498 0.01645 -0.01769
-------------------------------------------------------------------------------------
Total -68.49312 -66.48463 -3.63885 0.30868 0.38365 0.82147
in kB -35.48334 -34.44283 -1.88513 0.15991 0.19875 0.42557
external pressure = -23.94 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+00 0.254E+00 0.287E+04 0.409E+00 -.219E+00 -.287E+04 0.127E-01 -.364E-01 -.103E+01 0.450E-03 -.194E-02 -.529E-01
0.546E+00 -.330E+00 0.288E+04 -.530E+00 0.331E+00 -.287E+04 -.129E-01 0.656E-03 -.988E+00 -.141E-02 -.291E-02 -.535E-01
0.361E+00 -.560E+00 0.287E+04 -.324E+00 0.572E+00 -.287E+04 -.341E-01 -.125E-01 -.103E+01 -.376E-02 -.194E-02 -.524E-01
0.138E+01 -.133E+01 0.287E+04 -.136E+01 0.135E+01 -.287E+04 -.121E-01 -.124E-01 -.102E+01 -.239E-02 -.549E-02 -.539E-01
0.937E+00 0.146E+01 0.287E+04 -.950E+00 -.144E+01 -.287E+04 0.149E-01 -.272E-01 -.104E+01 0.284E-02 0.313E-02 -.533E-01
0.853E+00 0.149E+01 0.287E+04 -.840E+00 -.146E+01 -.287E+04 -.132E-01 -.345E-01 -.108E+01 0.883E-03 0.346E-04 -.551E-01
-.401E+00 0.215E+01 0.287E+04 0.417E+00 -.212E+01 -.287E+04 -.156E-01 -.377E-01 -.105E+01 -.126E-02 0.361E-02 -.540E-01
0.162E+01 0.647E+00 0.287E+04 -.161E+01 -.649E+00 -.287E+04 -.102E-01 0.169E-02 -.103E+01 0.235E-03 0.296E-02 -.542E-01
-.351E+00 -.184E+01 0.287E+04 0.350E+00 0.185E+01 -.287E+04 0.329E-02 -.684E-02 -.102E+01 0.229E-02 -.674E-02 -.549E-01
-.287E+00 -.135E+01 0.288E+04 0.251E+00 0.137E+01 -.287E+04 0.360E-01 -.144E-01 -.103E+01 0.444E-02 -.251E-02 -.519E-01
-.167E+01 -.757E+00 0.287E+04 0.165E+01 0.755E+00 -.287E+04 0.267E-01 0.597E-02 -.991E+00 0.151E-02 -.388E-02 -.543E-01
0.240E+00 -.176E+01 0.288E+04 -.238E+00 0.178E+01 -.288E+04 0.155E-02 -.211E-01 -.102E+01 -.114E-02 -.211E-02 -.518E-01
-.162E+01 0.110E+01 0.287E+04 0.162E+01 -.110E+01 -.287E+04 0.492E-02 0.360E-02 -.107E+01 -.239E-03 0.193E-02 -.554E-01
-.917E+00 0.111E+01 0.288E+04 0.931E+00 -.110E+01 -.287E+04 -.120E-01 -.209E-01 -.105E+01 -.298E-02 0.566E-02 -.527E-01
-.835E+00 0.777E+00 0.287E+04 0.835E+00 -.787E+00 -.287E+04 0.262E-02 0.504E-02 -.993E+00 -.873E-03 0.441E-02 -.545E-01
0.520E+00 0.452E+00 0.288E+04 -.529E+00 -.440E+00 -.288E+04 0.101E-01 -.162E-01 -.104E+01 0.140E-02 0.571E-02 -.524E-01
0.394E+00 -.193E+01 0.106E+04 -.402E+00 0.195E+01 -.106E+04 0.909E-02 -.209E-01 -.372E+00 0.165E-02 -.352E-02 -.175E+00
-.166E+01 0.486E+00 0.107E+04 0.167E+01 -.465E+00 -.107E+04 -.266E-02 -.278E-01 -.430E+00 0.105E-02 0.261E-02 -.177E+00
-.234E+01 -.231E+01 0.107E+04 0.233E+01 0.235E+01 -.107E+04 -.358E-03 -.440E-01 -.368E+00 -.125E-02 -.238E-02 -.175E+00
0.367E+01 0.634E+00 0.108E+04 -.366E+01 -.601E+00 -.108E+04 -.201E-02 -.389E-01 -.319E+00 0.312E-02 0.366E-02 -.178E+00
-.310E+00 0.138E+01 0.106E+04 0.306E+00 -.139E+01 -.106E+04 0.388E-02 0.108E-01 -.383E+00 -.312E-03 -.223E-02 -.174E+00
0.254E+01 0.376E+01 0.107E+04 -.252E+01 -.377E+01 -.107E+04 -.361E-01 0.906E-02 -.380E+00 0.758E-03 0.507E-02 -.178E+00
0.649E+00 -.126E+01 0.107E+04 -.624E+00 0.128E+01 -.107E+04 -.292E-01 -.192E-01 -.350E+00 -.121E-02 -.300E-02 -.175E+00
0.158E+01 0.221E+01 0.106E+04 -.152E+01 -.222E+01 -.106E+04 -.646E-01 0.578E-02 -.430E+00 0.102E-02 0.252E-02 -.178E+00
-.329E+01 0.476E+00 0.108E+04 0.327E+01 -.431E+00 -.108E+04 0.182E-01 -.471E-01 -.404E+00 -.331E-02 0.342E-02 -.177E+00
-.652E+00 -.530E+01 0.107E+04 0.661E+00 0.532E+01 -.107E+04 -.475E-02 -.163E-01 -.339E+00 -.261E-02 -.407E-02 -.177E+00
0.121E+01 0.748E+00 0.108E+04 -.121E+01 -.757E+00 -.108E+04 -.176E-02 0.907E-02 -.330E+00 -.866E-03 0.429E-02 -.178E+00
0.246E+01 -.512E+01 0.107E+04 -.246E+01 0.512E+01 -.107E+04 0.347E-02 0.109E-02 -.355E+00 0.220E-02 -.524E-02 -.177E+00
-.259E+01 0.346E+01 0.106E+04 0.260E+01 -.347E+01 -.106E+04 -.360E-02 0.799E-02 -.395E+00 0.671E-04 0.303E-02 -.177E+00
-.362E+00 0.502E+00 0.106E+04 0.343E+00 -.518E+00 -.106E+04 0.228E-01 0.187E-01 -.425E+00 0.503E-03 -.408E-02 -.176E+00
-.112E+01 0.495E+01 0.107E+04 0.107E+01 -.496E+01 -.107E+04 0.482E-01 0.280E-02 -.421E+00 -.185E-02 0.502E-02 -.176E+00
0.167E+00 -.254E+01 0.105E+04 -.161E+00 0.245E+01 -.105E+04 -.570E-02 0.987E-01 -.512E+00 0.100E-02 -.527E-02 -.177E+00
0.851E+01 0.169E+02 -.743E+03 -.847E+01 -.169E+02 0.742E+03 -.435E-01 0.115E-02 0.309E+00 0.490E-03 0.392E-02 -.177E+00
0.145E+02 -.504E+01 -.732E+03 -.145E+02 0.503E+01 0.732E+03 0.129E-01 0.696E-02 0.388E+00 0.133E-02 0.289E-02 -.178E+00
0.955E+01 0.947E+01 -.761E+03 -.960E+01 -.946E+01 0.761E+03 0.451E-01 -.919E-02 0.407E+00 0.121E-02 0.371E-02 -.177E+00
0.251E+01 -.342E+01 -.762E+03 -.254E+01 0.338E+01 0.762E+03 0.289E-01 0.360E-01 0.424E+00 0.194E-02 0.325E-02 -.177E+00
0.278E+01 0.134E+02 -.777E+03 -.276E+01 -.134E+02 0.777E+03 -.204E-01 0.745E-02 0.377E+00 -.136E-02 -.182E-02 -.173E+00
-.390E+01 -.571E+01 -.779E+03 0.389E+01 0.570E+01 0.779E+03 0.126E-01 0.117E-01 0.401E+00 0.581E-03 -.195E-02 -.175E+00
0.251E+01 0.591E+01 -.779E+03 -.252E+01 -.593E+01 0.779E+03 0.728E-03 0.150E-01 0.395E+00 0.124E-02 -.216E-02 -.174E+00
0.696E+01 -.600E+01 -.772E+03 -.695E+01 0.607E+01 0.772E+03 -.200E-01 -.674E-01 0.401E+00 0.872E-03 -.427E-02 -.174E+00
-.151E+02 -.723E+01 -.747E+03 0.151E+02 0.721E+01 0.746E+03 -.246E-01 0.276E-01 0.432E+00 -.103E-02 0.288E-02 -.177E+00
-.787E+01 0.137E+02 -.742E+03 0.797E+01 -.137E+02 0.742E+03 -.102E+00 0.110E-01 0.478E+00 -.209E-02 0.311E-02 -.176E+00
-.249E+01 -.782E+01 -.722E+03 0.246E+01 0.783E+01 0.722E+03 0.321E-01 -.114E-01 0.317E+00 -.222E-02 0.230E-02 -.178E+00
-.949E+01 0.536E+01 -.771E+03 0.946E+01 -.542E+01 0.771E+03 0.145E-01 0.719E-01 0.387E+00 0.345E-03 0.251E-02 -.175E+00
-.658E+01 -.149E+02 -.756E+03 0.658E+01 0.150E+02 0.756E+03 0.617E-03 -.887E-01 0.442E+00 -.887E-03 -.334E-02 -.176E+00
-.183E+01 -.171E+01 -.784E+03 0.180E+01 0.171E+01 0.784E+03 0.232E-01 -.484E-02 0.385E+00 -.197E-04 -.306E-02 -.174E+00
0.380E+01 -.190E+02 -.776E+03 -.380E+01 0.189E+02 0.776E+03 -.261E-02 0.128E+00 0.171E+00 -.606E-03 -.462E-02 -.175E+00
-.330E+01 0.596E+01 -.782E+03 0.332E+01 -.595E+01 0.782E+03 -.222E-01 -.885E-02 0.380E+00 0.133E-03 -.349E-02 -.173E+00
0.111E+02 0.581E+02 -.243E+04 -.109E+02 -.585E+02 0.243E+04 -.200E+00 0.407E+00 0.961E+00 -.871E-03 0.230E-02 -.569E-01
0.262E+02 0.576E+02 -.260E+04 -.262E+02 -.577E+02 0.260E+04 -.173E-01 0.144E+00 0.992E+00 -.607E-04 -.828E-03 -.523E-01
0.673E+02 0.565E+02 -.250E+04 -.678E+02 -.574E+02 0.250E+04 0.496E+00 0.863E+00 0.217E+01 0.141E-03 0.264E-02 -.566E-01
-.894E+01 0.656E+02 -.258E+04 0.895E+01 -.657E+02 0.258E+04 -.204E-01 0.426E-01 0.868E+00 -.359E-03 -.234E-02 -.516E-01
0.223E+02 -.810E+02 -.245E+04 -.219E+02 0.818E+02 0.245E+04 -.409E+00 -.855E+00 0.241E+01 -.136E-02 0.224E-02 -.562E-01
0.130E+02 -.247E+02 -.262E+04 -.131E+02 0.248E+02 0.262E+04 0.643E-01 -.987E-01 0.914E+00 -.367E-05 -.367E-02 -.518E-01
0.528E+02 -.258E+02 -.256E+04 -.532E+02 0.260E+02 0.256E+04 0.397E+00 -.233E+00 0.124E+01 0.195E-02 0.201E-02 -.568E-01
0.888E+01 0.688E+01 -.264E+04 -.891E+01 -.684E+01 0.264E+04 0.200E-01 -.327E-01 0.987E+00 0.135E-02 -.198E-02 -.530E-01
0.105E+02 0.155E+02 -.264E+04 -.106E+02 -.156E+02 0.263E+04 0.482E-01 0.111E+00 0.985E+00 0.290E-03 -.609E-03 -.508E-01
-.333E+01 0.122E+02 -.261E+04 0.321E+01 -.122E+02 0.261E+04 0.113E+00 0.180E-01 0.100E+01 0.994E-03 0.189E-02 -.524E-01
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.182E+02 0.262E+04 0.163E-01 0.283E-01 0.961E+00 0.146E-03 -.198E-02 -.502E-01
-.766E+02 0.225E+02 -.252E+04 0.766E+02 -.226E+02 0.252E+04 -.624E-01 0.827E-01 0.515E+00 -.181E-03 0.182E-02 -.530E-01
-.149E+02 -.255E+02 -.263E+04 0.149E+02 0.255E+02 0.263E+04 -.231E-01 -.393E-01 0.100E+01 0.308E-03 -.157E-02 -.532E-01
-.449E+02 -.788E+02 -.247E+04 0.451E+02 0.786E+02 0.247E+04 -.272E+00 0.978E-01 0.376E+00 -.126E-02 0.114E-02 -.570E-01
-.648E+01 -.541E+02 -.261E+04 0.657E+01 0.543E+02 0.261E+04 -.808E-01 -.171E+00 0.101E+01 -.164E-02 -.267E-02 -.528E-01
-.378E+02 -.284E+02 -.261E+04 0.378E+02 0.284E+02 0.260E+04 -.398E-01 -.493E-01 0.989E+00 0.715E-03 0.162E-02 -.543E-01
-.660E+01 0.204E+02 -.210E+03 0.514E+01 -.195E+02 0.201E+03 0.159E+01 -.161E+01 0.825E+01 0.189E-03 -.224E-03 0.463E-02
-.396E+02 -.715E+01 -.239E+03 0.420E+02 0.644E+01 0.234E+03 -.210E+01 0.389E+00 0.548E+01 0.130E-03 0.189E-03 0.376E-02
-.260E+02 0.374E+02 -.317E+03 0.320E+02 -.411E+02 0.321E+03 -.608E+01 0.383E+01 -.343E+01 0.112E-03 -.136E-03 0.479E-02
0.237E+02 -.895E+02 -.337E+03 -.242E+02 0.971E+02 0.341E+03 0.389E+00 -.753E+01 -.344E+01 -.335E-03 0.960E-03 0.509E-02
-.723E+02 -.205E+03 -.166E+04 0.558E+02 0.230E+03 0.166E+04 0.162E+02 -.236E+02 -.586E+00 0.693E-03 0.214E-02 0.280E-01
0.166E+03 -.596E+01 -.181E+04 -.194E+03 -.131E+02 0.178E+04 0.281E+02 0.192E+02 0.269E+02 -.191E-02 0.928E-03 0.272E-01
-.186E+03 0.246E+03 -.169E+04 0.209E+03 -.276E+03 0.172E+04 -.238E+02 0.298E+02 -.236E+02 0.212E-02 -.237E-02 0.310E-01
0.262E+03 0.478E+02 -.168E+04 -.309E+03 -.513E+02 0.169E+04 0.476E+02 0.271E+01 -.904E+01 -.185E-02 0.487E-04 0.320E-01
-.171E+03 -.564E+02 -.178E+04 0.175E+03 0.638E+02 0.180E+04 -.288E+01 -.708E+01 -.181E+02 0.157E-02 0.679E-03 0.316E-01
-----------------------------------------------------------------------------------------------
-.589E+02 -.162E+02 0.240E+02 0.284E-12 -.114E-12 -.523E-11 0.589E+02 0.162E+02 -.168E+02 0.767E-03 0.182E-02 -.718E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00079 6.36597 0.02072 0.001344 -0.003035 -0.002171
9.61779 8.76683 0.01675 0.002264 -0.001405 0.007461
8.23167 6.36689 0.02237 -0.000316 -0.001909 -0.011200
6.84374 8.76694 0.02936 0.001024 -0.001489 -0.003531
12.38542 3.96450 0.02138 0.004185 -0.000741 -0.000455
11.00267 1.56225 0.03140 0.001449 -0.000155 0.000983
9.61708 3.96466 0.02465 -0.000231 -0.001467 -0.008894
2.68738 1.56466 0.01953 -0.000346 0.002566 -0.006076
15.15927 8.76650 0.03400 0.003640 -0.001702 0.003477
13.77103 6.36775 0.01784 0.004152 -0.002203 -0.000024
12.38608 8.76624 0.02379 0.002736 0.000145 0.007457
5.45825 6.36669 0.01884 0.003230 -0.003734 -0.005172
8.23007 1.56262 0.02762 0.001183 0.002383 -0.001640
6.84624 3.96375 0.02231 -0.000626 0.001835 -0.001601
5.45917 1.56309 0.02524 0.001210 -0.000761 -0.004522
4.07229 3.96404 0.01612 0.002385 0.001391 -0.007831
12.38635 7.16074 2.31806 0.002672 -0.003389 -0.007489
11.00176 4.75687 2.31954 0.000659 -0.003925 -0.014625
9.61700 7.16390 2.31588 -0.004577 -0.001506 -0.007299
13.77197 4.75957 2.30662 0.004424 -0.002077 -0.002511
11.00209 9.56021 2.32398 -0.000128 0.001212 -0.002562
4.07443 2.35964 2.31639 -0.009152 -0.002464 -0.023009
8.23345 9.56443 2.31580 -0.005384 0.001921 -0.010539
12.39035 2.35528 2.32134 0.001901 0.002850 -0.001027
8.23083 4.75987 2.31529 -0.005792 0.001898 -0.002733
6.84203 7.16038 2.31790 0.002476 -0.000517 0.000117
5.45742 4.75807 2.30835 -0.000802 0.003583 -0.007227
15.15952 7.15821 2.31994 0.003915 -0.001091 -0.002486
9.61832 2.35410 2.32313 0.001146 0.002850 -0.005326
13.77204 9.55972 2.32786 0.004627 -0.001898 -0.004570
6.84462 2.35792 2.32218 -0.002092 0.000044 -0.010961
16.54591 9.55243 2.33804 0.001671 -0.003347 -0.002215
5.45965 3.14978 4.57105 -0.002636 -0.002150 -0.021245
4.06730 5.55031 4.55457 0.006384 0.004950 0.011706
2.67929 3.14978 4.56879 -0.002319 0.001434 -0.003611
12.38187 5.54910 4.56840 0.000407 -0.000878 -0.010027
6.84540 0.75469 4.58677 0.002142 0.003839 -0.008104
11.00041 7.95496 4.58146 0.000532 -0.001539 -0.010821
4.07091 0.75672 4.58114 -0.001592 -0.006606 -0.008802
13.77224 7.96021 4.57827 -0.001376 -0.004944 -0.000310
9.61916 5.55133 4.56929 -0.020385 0.005018 0.016167
8.23999 3.14936 4.57295 -0.010334 0.006192 0.004557
6.84274 5.55338 4.56155 0.001308 -0.000015 0.033932
11.00164 3.14457 4.58208 -0.016100 0.016155 0.007018
8.22918 7.96745 4.56666 0.002652 -0.041288 0.031618
1.29741 0.75153 4.58740 -0.003089 -0.003224 -0.013242
5.45780 7.94468 4.59939 -0.000366 -0.018820 0.015815
9.61752 0.74950 4.59245 -0.003960 0.001235 -0.005709
6.84946 3.93251 6.84777 0.006735 -0.004908 0.007267
5.45387 1.54073 6.88383 0.015826 0.016965 -0.021319
4.04802 3.92985 6.83307 0.023108 -0.024489 -0.027769
8.22911 1.54432 6.89094 -0.004429 0.007839 -0.016542
5.45131 6.33824 6.86576 -0.004572 -0.027021 0.032166
15.15119 8.75091 6.89445 -0.000701 -0.000970 -0.013386
13.75076 6.35476 6.84087 -0.007275 -0.003511 -0.007307
12.38219 8.75215 6.88668 -0.004755 0.006711 -0.016904
2.67681 1.54142 6.88360 0.001761 -0.005322 -0.019733
12.37541 3.94637 6.87712 -0.011889 -0.002212 -0.019504
10.99633 1.54579 6.89427 -0.010959 0.009701 -0.026858
9.61850 3.94601 6.88469 -0.034326 0.012736 0.035798
9.61382 8.75311 6.88094 -0.014000 -0.025370 -0.025707
8.24083 6.35965 6.84107 -0.017323 -0.062956 0.087043
6.84516 8.75336 6.88807 0.004866 -0.026781 -0.025446
10.99903 6.35171 6.87909 -0.017020 -0.011186 -0.024517
8.40659 3.47558 9.62297 0.124992 -0.695471 -1.239664
8.16263 5.28873 8.82281 0.222206 -0.330039 0.914149
5.52071 4.87445 9.61625 -0.089094 0.130414 0.173742
4.73105 6.21060 9.59939 -0.081202 0.023323 0.142257
7.76591 5.40034 9.77509 -0.370210 1.214542 -0.163981
4.75775 5.32896 9.18412 0.097045 0.147548 -0.070136
8.60023 3.27992 10.54805 -0.746164 0.179817 1.355400
6.31027 4.47337 11.38894 0.556756 -0.763223 0.137948
7.76246 4.59339 11.21344 0.386506 0.290639 -1.067741
-----------------------------------------------------------------------------------
total drift: -0.000631 0.000149 -0.015652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5145137379 eV
energy without entropy= -454.5137058684 energy(sigma->0) = -454.51424445
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.376 0.214 7.201 7.791
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.202 7.790
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 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 0.365 0.273 7.197 7.836
26 0.365 0.273 7.197 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.202 7.839
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.199 7.836
49 0.375 0.216 7.216 7.808
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.793
53 0.360 0.216 7.202 7.778
54 0.374 0.212 7.207 7.794
55 0.376 0.214 7.210 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.381 0.224 7.211 7.816
63 0.374 0.212 7.206 7.792
64 0.375 0.215 7.203 7.793
65 1.193 0.689 0.384 2.266
66 1.070 0.623 0.299 1.992
67 1.147 0.645 0.346 2.137
68 1.176 0.626 0.352 2.154
69 0.149 0.638 0.000 0.787
70 0.147 0.639 0.000 0.787
71 0.152 0.629 0.000 0.781
72 0.154 0.625 0.000 0.779
73 0.526 0.661 0.095 1.282
--------------------------------------------------
tot 29.39 21.38 462.31 513.08
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): 5527.881
User time (sec): 4354.953
System time (sec): 1172.928
Elapsed time (sec): 5536.311
Maximum memory used (kb): 212648.
Average memory used (kb): N/A
Minor page faults: 181711
Major page faults: 0
Voluntary context switches: 3782