iterations/neb2_max2_image04_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 23:38:57
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 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 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 2.77 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 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 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 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
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 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
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 26 2.77 27 2.77 31 2.77 42 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 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 48 2.77 31 2.77 17 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 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 49 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 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 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 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- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 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 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 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- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
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 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 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 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 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 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 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 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
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- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.77 59 2.77 49 2.77 52 2.77 64 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 0.663 0.235- 66 2.21 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.564 0.377 0.335- 71 0.99 73 1.91 66 2.00
66 0.467 0.563 0.304- 69 1.05 65 2.00 62 2.21 60 2.77
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.420 0.535 0.329- 66 1.05
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.366- 65 0.99
72 0.349 0.457 0.398-
73 0.464 0.480 0.388- 65 1.91
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660859740 0.662966060 0.000639530
0.411063360 0.913029250 0.000558320
0.410989680 0.663080150 0.000597730
0.160836270 0.913052560 0.000881490
0.910851910 0.412890580 0.000685860
0.911143020 0.162720340 0.001046900
0.661060320 0.412872930 0.000712690
0.160998570 0.163021810 0.000676250
0.910931990 0.912999330 0.001077280
0.910659710 0.663141920 0.000558740
0.660833900 0.912966460 0.000810180
0.160893820 0.663048570 0.000520680
0.661043810 0.162750140 0.000892250
0.411144890 0.412820950 0.000647040
0.411082660 0.162771790 0.000816370
0.160976450 0.412863450 0.000478330
0.744448680 0.745791510 0.079721730
0.744691310 0.495491500 0.079700640
0.494456630 0.746128180 0.079583240
0.994526120 0.495760240 0.079394500
0.494561900 0.995785570 0.079936350
0.244691550 0.245904070 0.079710420
0.244544300 0.996237020 0.079626540
0.994976580 0.245549910 0.079885320
0.494510780 0.495799930 0.079530230
0.244373750 0.745787280 0.079630880
0.244476750 0.495692750 0.079339750
0.994641750 0.745592770 0.079742020
0.744883830 0.245388530 0.079891840
0.744483600 0.995711850 0.080055270
0.494591230 0.245669420 0.079815350
0.994951180 0.995092530 0.080340610
0.328349780 0.328230760 0.157208480
0.077828710 0.578326530 0.156746470
0.077807800 0.328288140 0.157326580
0.827900330 0.578111320 0.157161550
0.578149560 0.078757520 0.157790120
0.578031610 0.828665020 0.157572480
0.327858130 0.078904220 0.157613790
0.827731470 0.829163520 0.157506520
0.578545120 0.578314510 0.157088320
0.578999190 0.328219490 0.157260120
0.328004080 0.578530000 0.156827910
0.828537560 0.327827260 0.157569370
0.327408770 0.829968230 0.156984670
0.077911770 0.078532090 0.157771840
0.078452210 0.827831730 0.158045330
0.828335090 0.078342910 0.157943340
0.412645140 0.409855250 0.235367180
0.411757270 0.160735850 0.236843030
0.160656050 0.409855770 0.235285620
0.661763650 0.161209910 0.237047700
0.161398020 0.660757260 0.235949680
0.910895120 0.911685640 0.237143960
0.909292350 0.662150000 0.235445030
0.661001370 0.911857720 0.236919920
0.161274810 0.160785850 0.236830310
0.910750750 0.411286860 0.236592510
0.911302120 0.161325170 0.237070980
0.662001700 0.411190980 0.236727510
0.411337520 0.911898760 0.236681180
0.412050860 0.663010620 0.235056060
0.161563260 0.911808800 0.236856860
0.661345020 0.661644260 0.236604960
0.563933720 0.376887810 0.334546680
0.466762260 0.563363710 0.303605120
0.244956860 0.509779520 0.330577530
0.100792070 0.645154420 0.330304460
0.419666650 0.534837260 0.329299040
0.150962680 0.551638050 0.317366820
0.595862830 0.342224260 0.366283310
0.348746430 0.457337100 0.397598660
0.464414360 0.479645980 0.387856060
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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085974 0.66296606 0.00063953
0.41106336 0.91302925 0.00055832
0.41098968 0.66308015 0.00059773
0.16083627 0.91305256 0.00088149
0.91085191 0.41289058 0.00068586
0.91114302 0.16272034 0.00104690
0.66106032 0.41287293 0.00071269
0.16099857 0.16302181 0.00067625
0.91093199 0.91299933 0.00107728
0.91065971 0.66314192 0.00055874
0.66083390 0.91296646 0.00081018
0.16089382 0.66304857 0.00052068
0.66104381 0.16275014 0.00089225
0.41114489 0.41282095 0.00064704
0.41108266 0.16277179 0.00081637
0.16097645 0.41286345 0.00047833
0.74444868 0.74579151 0.07972173
0.74469131 0.49549150 0.07970064
0.49445663 0.74612818 0.07958324
0.99452612 0.49576024 0.07939450
0.49456190 0.99578557 0.07993635
0.24469155 0.24590407 0.07971042
0.24454430 0.99623702 0.07962654
0.99497658 0.24554991 0.07988532
0.49451078 0.49579993 0.07953023
0.24437375 0.74578728 0.07963088
0.24447675 0.49569275 0.07933975
0.99464175 0.74559277 0.07974202
0.74488383 0.24538853 0.07989184
0.74448360 0.99571185 0.08005527
0.49459123 0.24566942 0.07981535
0.99495118 0.99509253 0.08034061
0.32834978 0.32823076 0.15720848
0.07782871 0.57832653 0.15674647
0.07780780 0.32828814 0.15732658
0.82790033 0.57811132 0.15716155
0.57814956 0.07875752 0.15779012
0.57803161 0.82866502 0.15757248
0.32785813 0.07890422 0.15761379
0.82773147 0.82916352 0.15750652
0.57854512 0.57831451 0.15708832
0.57899919 0.32821949 0.15726012
0.32800408 0.57853000 0.15682791
0.82853756 0.32782726 0.15756937
0.32740877 0.82996823 0.15698467
0.07791177 0.07853209 0.15777184
0.07845221 0.82783173 0.15804533
0.82833509 0.07834291 0.15794334
0.41264514 0.40985525 0.23536718
0.41175727 0.16073585 0.23684303
0.16065605 0.40985577 0.23528562
0.66176365 0.16120991 0.23704770
0.16139802 0.66075726 0.23594968
0.91089512 0.91168564 0.23714396
0.90929235 0.66215000 0.23544503
0.66100137 0.91185772 0.23691992
0.16127481 0.16078585 0.23683031
0.91075075 0.41128686 0.23659251
0.91130212 0.16132517 0.23707098
0.66200170 0.41119098 0.23672751
0.41133752 0.91189876 0.23668118
0.41205086 0.66301062 0.23505606
0.16156326 0.91180880 0.23685686
0.66134502 0.66164426 0.23660496
0.56393372 0.37688781 0.33454668
0.46676226 0.56336371 0.30360512
0.24495686 0.50977952 0.33057753
0.10079207 0.64515442 0.33030446
0.41966665 0.53483726 0.32929904
0.15096268 0.55163805 0.31736682
0.59586283 0.34222426 0.36628331
0.34874643 0.45733710 0.39759866
0.46441436 0.47964598 0.38785606
position of ions in cartesian coordinates (Angst):
11.00200369 6.36549269 0.01857989
9.61874904 8.76648349 0.01622054
8.23235206 6.36658813 0.01736550
6.84463582 8.76670730 0.02560941
12.38736092 3.96438389 0.01992589
11.00378244 1.56236525 0.03041497
9.61784898 3.96421442 0.02070536
2.68867796 1.56525983 0.01964669
15.16057614 8.76619621 0.03129758
13.77248557 6.36718122 0.01623274
12.38758169 8.76588061 0.02353768
5.45938948 6.36628491 0.01512701
8.23112299 1.56265138 0.02592201
6.84677373 3.96371534 0.01879807
5.45994901 1.56285925 0.02371752
4.07341713 3.96412340 0.01389664
12.38788448 7.16074426 2.31610856
11.00304914 4.75747962 2.31549585
9.61811422 7.16397680 2.31208510
13.77443216 4.76005994 2.30660174
11.00324436 9.56107130 2.32234379
4.07602716 2.36105685 2.31577998
8.23382710 9.56540591 2.31334307
12.39239815 2.35765637 2.32086125
8.23103267 4.76044103 2.31054503
6.84358085 7.16070364 2.31346915
5.45833651 4.75941193 2.30501112
15.16064804 7.15883605 2.31669804
9.61875052 2.35610688 2.32105067
13.77369231 9.56036347 2.32579871
6.84533887 2.35880385 2.31882845
16.54716787 9.55441705 2.33408852
5.45991131 3.15151956 4.56728557
4.06880270 5.55282317 4.55386306
2.68249579 3.15207049 4.57071666
12.38357789 5.55075682 4.56592214
6.84647401 0.75619319 4.58418361
11.00224034 7.95645727 4.57786065
4.07233146 0.75760173 4.57906080
13.77340084 7.96124364 4.57594435
9.62012827 5.55270776 4.56379463
8.23877349 3.15141135 4.56878584
6.84359965 5.55477680 4.55622909
11.00320586 3.14764534 4.57777029
8.23083453 7.96897009 4.56078335
1.29913856 0.75402871 4.58365254
5.45883474 7.94845641 4.59159808
9.61795731 0.75221229 4.58863502
6.84696664 3.93524006 6.83798434
5.45614221 1.54331110 6.88086134
4.05319196 3.93524505 6.83561483
8.23056559 1.54786280 6.88680750
5.45227774 6.34428482 6.85490737
15.15288499 8.75358277 6.88960409
13.75182713 6.35765726 6.84024607
12.38329217 8.75523500 6.88309518
2.67934568 1.54379118 6.88049180
12.37734923 3.94898572 6.87358313
10.99781232 1.54896948 6.88748384
9.61896216 3.94806512 6.87750521
9.61552181 8.75562905 6.87615921
8.24373182 6.36592054 6.82894555
6.84580116 8.75476529 6.88126314
11.00005661 6.35280138 6.87394484
8.34153450 3.61870199 9.71938806
8.29792401 5.40915711 8.82046110
5.54174874 4.89466657 9.60407468
4.69385215 6.19447358 9.59614134
7.61764482 5.13525937 9.56693146
4.73168540 5.29657276 9.22027169
8.50337369 3.28587866 10.64141372
6.40174132 4.39113877 11.55120018
7.80780810 4.60533829 11.26815414
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227819E+04 (-0.2538644E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.489201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847585
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404310.32062795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93998225
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00262236
eigenvalues EBANDS = 2474.95238235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.81866716 eV
energy without entropy = 4227.82128953 energy(sigma->0) = 4227.81954128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4330441E+04 (-0.3928671E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.489201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847585
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404310.32062795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93998225
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00128151
eigenvalues EBANDS = -1855.49219935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.62201067 eV
energy without entropy = -102.62329218 energy(sigma->0) = -102.62243784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3233538E+03 (-0.3027527E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.489201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847585
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404310.32062795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93998225
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00713043
eigenvalues EBANDS = -2178.85184243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.97580482 eV
energy without entropy = -425.98293526 energy(sigma->0) = -425.97818163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8572966E+01 (-0.8467661E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.489201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847585
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404310.32062795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93998225
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00996033
eigenvalues EBANDS = -2187.42763789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54877038 eV
energy without entropy = -434.55873071 energy(sigma->0) = -434.55209049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2946683E+00 (-0.2937933E+00)
number of electron 674.0000009 magnetization 69.7827725
augmentation part 188.6955142 magnetization 54.6511679
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.489201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98928E+01 rms(broyden)= 0.98924E+01
rms(prec ) = 0.99615E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847585
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404310.32062795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93998225
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01026650
eigenvalues EBANDS = -2187.72261236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84343869 eV
energy without entropy = -434.85370518 energy(sigma->0) = -434.84686085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5720198E+02 (-0.1148907E+02)
number of electron 674.0000009 magnetization 66.5696684
augmentation part 198.5232661 magnetization 47.9674448
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.132113 electrons x Angstroem
Tr[quadrupol] -14364.450889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction 1.134801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67928E+01 rms(broyden)= 0.67926E+01
rms(prec ) = 0.70109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78660863
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403584.54680806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.36423626
PAW double counting = 52018.77645696 -50309.96580033
entropy T*S EENTRO = 0.00141746
eigenvalues EBANDS = -2775.79672502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64146077 eV
energy without entropy = -377.64287823 energy(sigma->0) = -377.64193325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) :-0.1502819E+03 (-0.1837296E+02)
number of electron 674.0000009 magnetization 63.7698045
augmentation part 193.3872124 magnetization 52.1779204
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.400170 electrons x Angstroem
Tr[quadrupol] -14385.187876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168532 eV
added-field ion interaction -42.100161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95358E+01 rms(broyden)= 0.95356E+01
rms(prec ) = 0.11122E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
1.3736 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.38362552
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -404363.78762798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48623980
PAW double counting = 56962.65437397 -55298.56191249
entropy T*S EENTRO = -0.01686631
eigenvalues EBANDS = -2044.82034071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.92335487 eV
energy without entropy = -527.90648856 energy(sigma->0) = -527.91773277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.7181513E+02 (-0.8526470E+01)
number of electron 674.0000010 magnetization 62.3450849
augmentation part 199.2982502 magnetization 49.0878247
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.371134 electrons x Angstroem
Tr[quadrupol] -14379.169688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164479 eV
added-field ion interaction 69.889024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69706E+01 rms(broyden)= 0.69700E+01
rms(prec ) = 0.88052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
1.6436 0.4790 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.37686357
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403855.23180966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.97691050
PAW double counting = 59943.34862493 -58312.82037564
entropy T*S EENTRO = -0.00771608
eigenvalues EBANDS = -2564.48987693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.10822598 eV
energy without entropy = -456.10050990 energy(sigma->0) = -456.10565395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1567992E+02 (-0.4228636E+01)
number of electron 674.0000009 magnetization 60.2081012
augmentation part 200.5253424 magnetization 49.3550460
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.041095 electrons x Angstroem
Tr[quadrupol] -14367.586868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.121878 eV
added-field ion interaction -54.071299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64655E+01 rms(broyden)= 0.64650E+01
rms(prec ) = 0.90203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
2.0196 0.7155 0.3016 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.45914117
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403654.75879138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42574691
PAW double counting = 60873.95172152 -59253.13014462
entropy T*S EENTRO = -0.00242365
eigenvalues EBANDS = -2616.11271226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.42830898 eV
energy without entropy = -440.42588533 energy(sigma->0) = -440.42750110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.4359378E+02 (-0.4403596E+01)
number of electron 674.0000010 magnetization 58.0044128
augmentation part 201.1700708 magnetization 40.2666003
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.075198 electrons x Angstroem
Tr[quadrupol] -14380.801650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033820 eV
added-field ion interaction 34.899366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44539E+01 rms(broyden)= 0.44536E+01
rms(prec ) = 0.53454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.2409 0.7863 0.3587 0.2615 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.51786416
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403890.01803073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89397782
PAW double counting = 61757.76407936 -60144.15902199
entropy T*S EENTRO = 0.00706528
eigenvalues EBANDS = -2419.57962055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.83453333 eV
energy without entropy = -396.84159861 energy(sigma->0) = -396.83688842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9614
total energy-change (2. order) : 0.1944008E+02 (-0.7808077E+00)
number of electron 674.0000010 magnetization 57.0137465
augmentation part 200.9242508 magnetization 41.7829428
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.139587 electrons x Angstroem
Tr[quadrupol] -14380.537846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction 3.697848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28033E+01 rms(broyden)= 0.28032E+01
rms(prec ) = 0.31848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.9555 0.8098 0.8098 0.2843 0.2843 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34959592
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403957.95318573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.57269515
PAW double counting = 62341.67749791 -60731.42400029
entropy T*S EENTRO = 0.01152960
eigenvalues EBANDS = -2298.36774100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39445512 eV
energy without entropy = -377.40598472 energy(sigma->0) = -377.39829832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.2751296E+01 (-0.5300294E+00)
number of electron 674.0000010 magnetization 55.9876618
augmentation part 201.0110744 magnetization 40.6155974
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.096774 electrons x Angstroem
Tr[quadrupol] -14378.071422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 0.831258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21738E+01 rms(broyden)= 0.21737E+01
rms(prec ) = 0.25437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.8643 0.8921 0.8921 0.3876 0.2654 0.2654 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48330209
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403915.36946120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95509863
PAW double counting = 61723.45600866 -60104.66445742
entropy T*S EENTRO = -0.00976278
eigenvalues EBANDS = -2345.23304052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64315921 eV
energy without entropy = -374.63339643 energy(sigma->0) = -374.63990495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.2206478E+00 (-0.2406103E+00)
number of electron 674.0000010 magnetization 54.7032236
augmentation part 200.8503096 magnetization 38.6389153
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.065460 electrons x Angstroem
Tr[quadrupol] -14377.446668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -0.757585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13592E+01 rms(broyden)= 0.13592E+01
rms(prec ) = 0.14370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
1.9466 0.9250 0.9250 0.6172 0.2762 0.2762 0.1101 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89460817
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403904.42006301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91945471
PAW double counting = 61635.10475510 -60014.39440581
entropy T*S EENTRO = -0.00117558
eigenvalues EBANDS = -2354.26483831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42251140 eV
energy without entropy = -374.42133582 energy(sigma->0) = -374.42211954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.2624710E+01 (-0.1121436E+00)
number of electron 674.0000010 magnetization 53.1939598
augmentation part 200.8411525 magnetization 37.0799849
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.267508 electrons x Angstroem
Tr[quadrupol] -14377.312275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002093 eV
added-field ion interaction -3.894080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11753E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.12773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
1.9864 0.9639 0.9639 0.6035 0.1102 0.3110 0.3110 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75614438
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403910.12464042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48208275
PAW double counting = 61771.44328908 -60151.70940777
entropy T*S EENTRO = -0.01618617
eigenvalues EBANDS = -2344.61765653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.04722136 eV
energy without entropy = -377.03103519 energy(sigma->0) = -377.04182597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.4513037E+01 (-0.1021309E+00)
number of electron 674.0000010 magnetization 50.5886521
augmentation part 200.7620543 magnetization 34.2926582
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.289065 electrons x Angstroem
Tr[quadrupol] -14377.758001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002444 eV
added-field ion interaction -2.482968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11342E+01 rms(broyden)= 0.11342E+01
rms(prec ) = 0.12822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0141 1.1037 1.1037 0.6379 0.6379 0.4100 0.2739 0.2739 0.1101 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16690548
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403926.60589270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62120283
PAW double counting = 61830.79173351 -60211.09028594
entropy T*S EENTRO = 0.00018956
eigenvalues EBANDS = -2331.18326481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.56025874 eV
energy without entropy = -381.56044831 energy(sigma->0) = -381.56032193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.6149629E+01 (-0.2630059E+00)
number of electron 674.0000010 magnetization 47.6340517
augmentation part 200.4499550 magnetization 32.1070764
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.111596 electrons x Angstroem
Tr[quadrupol] -14378.509805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -1.291526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10079E+01 rms(broyden)= 0.10079E+01
rms(prec ) = 0.10599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.0635 1.3896 1.3896 0.9601 0.5693 0.5693 0.1101 0.2789 0.2789 0.2322
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36042808
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403962.05741216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.02161541
PAW double counting = 61801.41190283 -60180.40712577
entropy T*S EENTRO = 0.00127051
eigenvalues EBANDS = -2300.77971979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.70988754 eV
energy without entropy = -387.71115806 energy(sigma->0) = -387.71031105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.5103129E+01 (-0.1563340E+00)
number of electron 674.0000010 magnetization 46.0506925
augmentation part 200.2379074 magnetization 31.2290906
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.007748 electrons x Angstroem
Tr[quadrupol] -14379.014742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.089675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86305E+00 rms(broyden)= 0.86303E+00
rms(prec ) = 0.91991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.0797 1.4239 1.4239 1.0366 0.5255 0.5255 0.4640 0.1101 0.2760 0.2760
0.2410 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74199166
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403987.76023778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.92975542
PAW double counting = 61745.87408316 -60123.61727461
entropy T*S EENTRO = -0.00189490
eigenvalues EBANDS = -2279.71859234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81301607 eV
energy without entropy = -392.81112117 energy(sigma->0) = -392.81238443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.1129657E+01 (-0.3644045E-01)
number of electron 674.0000010 magnetization 43.5531715
augmentation part 200.1896839 magnetization 29.0257627
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.032992 electrons x Angstroem
Tr[quadrupol] -14378.981209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.381826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73672E+00 rms(broyden)= 0.73671E+00
rms(prec ) = 0.76914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
1.9705 1.9705 1.0780 1.0780 0.7093 0.7093 0.5671 0.1101 0.2766 0.2766
0.2869 0.2280 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27046094
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403990.65770885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.41881425
PAW double counting = 61705.36243467 -60082.53067980
entropy T*S EENTRO = -0.00227359
eigenvalues EBANDS = -2277.54287441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94267346 eV
energy without entropy = -393.94039987 energy(sigma->0) = -393.94191560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.2767111E+01 (-0.6745634E-01)
number of electron 674.0000010 magnetization 41.5686927
augmentation part 200.1706144 magnetization 27.8136915
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.078910 electrons x Angstroem
Tr[quadrupol] -14378.977933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -0.442370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65653E+00 rms(broyden)= 0.65652E+00
rms(prec ) = 0.69566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.1564 2.1564 0.9812 0.9812 0.8158 0.8158 0.5372 0.3945 0.1101 0.2788
0.2788 0.2523 0.2046 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20976607
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403989.85268698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.71818642
PAW double counting = 61609.45616034 -59985.43531820
entropy T*S EENTRO = -0.00496180
eigenvalues EBANDS = -2280.54008405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70978486 eV
energy without entropy = -396.70482306 energy(sigma->0) = -396.70813093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2175327E+01 (-0.4322213E-01)
number of electron 674.0000010 magnetization 40.7598528
augmentation part 200.1547643 magnetization 27.7705835
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.111461 electrons x Angstroem
Tr[quadrupol] -14378.976769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -3.950403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59495E+00 rms(broyden)= 0.59495E+00
rms(prec ) = 0.62214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1560 2.1560 0.9961 0.9961 0.8611 0.8611 0.4685 0.4685 0.1101 0.2821
0.2821 0.2535 0.2535 0.2142 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70155226
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403991.27591975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.16708748
PAW double counting = 61555.85420405 -59931.17838414
entropy T*S EENTRO = -0.01488063
eigenvalues EBANDS = -2276.87792404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.88511144 eV
energy without entropy = -398.87023081 energy(sigma->0) = -398.88015123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.7672966E+00 (-0.8369785E-02)
number of electron 674.0000010 magnetization 38.1149480
augmentation part 200.1500847 magnetization 25.4933099
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.116691 electrons x Angstroem
Tr[quadrupol] -14379.080396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -5.528444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56969E+00 rms(broyden)= 0.56969E+00
rms(prec ) = 0.58763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.2476 2.2476 1.1782 1.1782 1.0102 1.0102 0.5450 0.5450 0.5682 0.1101
0.2775 0.2775 0.3155 0.2483 0.2041 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12347590
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403992.53424469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53054352
PAW double counting = 61555.40331868 -59930.75369604
entropy T*S EENTRO = -0.01955969
eigenvalues EBANDS = -2274.14139910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.65240809 eV
energy without entropy = -399.63284840 energy(sigma->0) = -399.64588819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12148
total energy-change (2. order) :-0.2150924E+01 (-0.4978228E-01)
number of electron 674.0000010 magnetization 33.0398754
augmentation part 200.1282233 magnetization 21.5591163
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.119675 electrons x Angstroem
Tr[quadrupol] -14379.431134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -6.383897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54578E+00 rms(broyden)= 0.54577E+00
rms(prec ) = 0.56076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
3.3918 2.0278 1.4153 1.4153 0.9586 0.9586 0.6699 0.6055 0.6055 0.1101
0.3565 0.2780 0.2780 0.2676 0.2433 0.2034 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26800251
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403997.68110159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.82049602
PAW double counting = 61564.44101699 -59940.09929013
entropy T*S EENTRO = -0.02078836
eigenvalues EBANDS = -2268.27082129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80333251 eV
energy without entropy = -401.78254415 energy(sigma->0) = -401.79640306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13813
total energy-change (2. order) :-0.3720511E+01 (-0.1470619E+00)
number of electron 674.0000010 magnetization 27.3989260
augmentation part 200.0687097 magnetization 17.8013604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.134153 electrons x Angstroem
Tr[quadrupol] -14379.867758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -6.755988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52978E+00 rms(broyden)= 0.52977E+00
rms(prec ) = 0.56305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
5.1634 2.0994 1.5161 1.5161 0.9166 0.9166 0.7476 0.6503 0.6503 0.4991
0.1101 0.2774 0.2774 0.3216 0.2554 0.2367 0.2042 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89580407
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403999.81224116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.90376102
PAW double counting = 61526.68973820 -59902.48430282
entropy T*S EENTRO = -0.01397999
eigenvalues EBANDS = -2266.44177635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.52384370 eV
energy without entropy = -405.50986371 energy(sigma->0) = -405.51918370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14120
total energy-change (2. order) :-0.3735725E+01 (-0.1486023E+00)
number of electron 674.0000010 magnetization 22.7380228
augmentation part 199.9834080 magnetization 15.4183481
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.161970 electrons x Angstroem
Tr[quadrupol] -14380.048692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000767 eV
added-field ion interaction -7.673596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62637E+00 rms(broyden)= 0.62636E+00
rms(prec ) = 0.68222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
6.8660 2.0948 1.5772 1.5772 0.9533 0.9533 0.6648 0.6648 0.6723 0.5299
0.1101 0.3564 0.2779 0.2779 0.2746 0.2519 0.2160 0.2043 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97795465
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403990.30318486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85940327
PAW double counting = 61441.76007744 -59817.39819450
entropy T*S EENTRO = -0.02492965
eigenvalues EBANDS = -2275.86984866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25956898 eV
energy without entropy = -409.23463933 energy(sigma->0) = -409.25125910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13165
total energy-change (2. order) :-0.1852901E+01 (-0.7536428E-01)
number of electron 674.0000010 magnetization 21.4731455
augmentation part 199.9748260 magnetization 16.2447882
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.177881 electrons x Angstroem
Tr[quadrupol] -14380.191932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000926 eV
added-field ion interaction -6.835207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58791E+00 rms(broyden)= 0.58790E+00
rms(prec ) = 0.62699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
7.0795 2.0869 1.5931 1.5931 0.9723 0.9723 0.6762 0.6762 0.6333 0.4622
0.3850 0.1101 0.2784 0.2784 0.2785 0.2562 0.2179 0.2049 0.1999 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.81618544
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403977.61823773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13009319
PAW double counting = 61389.69938847 -59765.57047046
entropy T*S EENTRO = -0.02845519
eigenvalues EBANDS = -2289.28012711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11247007 eV
energy without entropy = -411.08401488 energy(sigma->0) = -411.10298501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.7613340E+00 (-0.5464507E-02)
number of electron 674.0000010 magnetization 22.7432417
augmentation part 199.9700656 magnetization 18.2045071
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.182245 electrons x Angstroem
Tr[quadrupol] -14380.207708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction -6.459172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59135E+00 rms(broyden)= 0.59135E+00
rms(prec ) = 0.62770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
6.9706 2.0861 1.5455 1.5455 0.9358 0.9358 0.6028 0.6443 0.6443 0.6393
0.5370 0.5370 0.1101 0.2780 0.2780 0.3106 0.2582 0.2378 0.2040 0.2121
0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19217425
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403972.99909521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34415954
PAW double counting = 61383.74956771 -59759.82190650
entropy T*S EENTRO = -0.02482382
eigenvalues EBANDS = -2294.05303332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87380402 eV
energy without entropy = -411.84898020 energy(sigma->0) = -411.86552942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) : 0.1863432E+00 (-0.3365893E-02)
number of electron 674.0000010 magnetization 25.3873336
augmentation part 199.9801411 magnetization 20.0267899
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.176107 electrons x Angstroem
Tr[quadrupol] -14380.260521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction -6.241601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54652E+00 rms(broyden)= 0.54652E+00
rms(prec ) = 0.57667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
6.7724 1.8706 2.0534 1.5079 1.5079 0.9188 0.9188 0.6803 0.6803 0.6118
0.6118 0.6366 0.1101 0.3548 0.2776 0.2776 0.3136 0.2543 0.2424 0.2041
0.2121 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40981041
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403978.47161159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55443073
PAW double counting = 61392.87540136 -59768.77266198
entropy T*S EENTRO = -0.03010706
eigenvalues EBANDS = -2288.99187597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68746078 eV
energy without entropy = -411.65735372 energy(sigma->0) = -411.67742509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) : 0.3289628E+00 (-0.7726426E-02)
number of electron 674.0000010 magnetization 27.8649081
augmentation part 199.9808824 magnetization 20.9202675
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169471 electrons x Angstroem
Tr[quadrupol] -14380.350925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000840 eV
added-field ion interaction -6.006416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50633E+00 rms(broyden)= 0.50632E+00
rms(prec ) = 0.53368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
6.6397 3.0465 2.0255 1.4949 1.4949 0.9391 0.9391 0.7045 0.7045 0.6560
0.6560 0.6371 0.4115 0.1101 0.2776 0.2776 0.3195 0.2533 0.2533 0.2338
0.2041 0.2116 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64506257
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403986.10624547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00105427
PAW double counting = 61430.49705734 -59806.50068109
entropy T*S EENTRO = -0.02508112
eigenvalues EBANDS = -2281.60881776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35849794 eV
energy without entropy = -411.33341682 energy(sigma->0) = -411.35013757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) : 0.7490086E-01 (-0.5007202E-02)
number of electron 674.0000010 magnetization 33.0224574
augmentation part 199.9916530 magnetization 24.8246324
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172401 electrons x Angstroem
Tr[quadrupol] -14380.337842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -6.624623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48375E+00
rms(prec ) = 0.50908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
6.4443 5.5870 1.9760 1.4823 1.4823 1.0714 1.0714 0.7642 0.7642 0.6579
0.6579 0.5908 0.5477 0.1101 0.3551 0.2777 0.2777 0.3051 0.2562 0.2408
0.2121 0.2041 0.1758 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02682577
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403988.44219962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21245733
PAW double counting = 61467.88975629 -59844.24454272
entropy T*S EENTRO = -0.01414254
eigenvalues EBANDS = -2278.45090491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28359708 eV
energy without entropy = -411.26945453 energy(sigma->0) = -411.27888289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) : 0.1954722E+00 (-0.1609515E-01)
number of electron 674.0000010 magnetization 32.0295975
augmentation part 200.0244430 magnetization 22.1664010
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.179872 electrons x Angstroem
Tr[quadrupol] -14380.281605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction -7.448393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61559E+00 rms(broyden)= 0.61558E+00
rms(prec ) = 0.63145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
6.6175 4.7555 1.9817 1.4736 1.4736 1.0650 1.0650 0.7699 0.7699 0.6616
0.6616 0.6082 0.5430 0.1835 0.1101 0.3530 0.2777 0.2777 0.3050 0.2560
0.2410 0.2121 0.2041 0.1757 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.20297862
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403985.40995864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77308801
PAW double counting = 61534.54278293 -59911.86137553
entropy T*S EENTRO = -0.00779812
eigenvalues EBANDS = -2280.06699551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08812491 eV
energy without entropy = -411.08032679 energy(sigma->0) = -411.08552554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10065
total energy-change (2. order) :-0.2420610E+00 (-0.7709809E-03)
number of electron 674.0000010 magnetization 20.2927347
augmentation part 200.0214279 magnetization 10.6669617
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.174209 electrons x Angstroem
Tr[quadrupol] -14380.276600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000888 eV
added-field ion interaction -6.694126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58231E+00 rms(broyden)= 0.58231E+00
rms(prec ) = 0.59840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
8.7411 2.0296 2.0296 1.9893 1.5105 1.5105 1.1749 1.1749 0.8046 0.8046
0.6596 0.6596 0.5925 0.5925 0.1101 0.3830 0.2777 0.2777 0.3171 0.2891
0.2542 0.2413 0.2120 0.2041 0.1757 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95730430
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403983.99670866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47248961
PAW double counting = 61522.92469584 -59900.13721081
entropy T*S EENTRO = -0.00854627
eigenvalues EBANDS = -2282.28136329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33018594 eV
energy without entropy = -411.32163967 energy(sigma->0) = -411.32733718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16225
total energy-change (2. order) :-0.1068969E+01 (-0.7930375E-01)
number of electron 674.0000010 magnetization 12.1364035
augmentation part 200.0666355 magnetization 7.1401645
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.155060 electrons x Angstroem
Tr[quadrupol] -14379.563026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction -5.958308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53704E+00 rms(broyden)= 0.53700E+00
rms(prec ) = 0.54614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
13.2193 2.2487 2.2487 2.0205 1.5306 1.5306 1.2842 1.2842 0.7795 0.7795
0.6665 0.6665 0.6146 0.6146 0.4834 0.1101 0.2777 0.2777 0.3453 0.3101
0.2611 0.2611 0.2406 0.2121 0.2041 0.1756 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69330680
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403938.11850272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85779592
PAW double counting = 61387.62252232 -59764.86226159
entropy T*S EENTRO = -0.03114862
eigenvalues EBANDS = -2328.30002081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39915539 eV
energy without entropy = -412.36800676 energy(sigma->0) = -412.38877251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15507
total energy-change (2. order) :-0.1042420E+00 (-0.2909811E-01)
number of electron 674.0000010 magnetization 6.4394833
augmentation part 200.0834648 magnetization 4.6815869
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.121121 electrons x Angstroem
Tr[quadrupol] -14378.990996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -2.847285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51974E+00 rms(broyden)= 0.51972E+00
rms(prec ) = 0.52770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
16.1572 2.2321 2.2321 2.0488 1.5797 1.5797 1.2635 1.2635 0.7509 0.7509
0.6686 0.6686 0.6262 0.6262 0.4988 0.1101 0.2777 0.2777 0.3308 0.3308
0.2943 0.2612 0.2374 0.2041 0.2122 0.2288 0.1756 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80460378
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403904.24674858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49467593
PAW double counting = 61317.32920634 -59694.78504057
entropy T*S EENTRO = 0.00583804
eigenvalues EBANDS = -2364.84508568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50339740 eV
energy without entropy = -412.50923544 energy(sigma->0) = -412.50534341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14030
total energy-change (2. order) :-0.9433671E+00 (-0.1173478E-01)
number of electron 674.0000010 magnetization 5.6657121
augmentation part 200.1045445 magnetization 4.6628453
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.103798 electrons x Angstroem
Tr[quadrupol] -14378.577449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -2.440047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31210E+00 rms(broyden)= 0.31209E+00
rms(prec ) = 0.32042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
16.2844 2.2353 2.2353 2.0499 1.5821 1.5821 1.2588 1.2588 0.7450 0.7450
0.6767 0.6767 0.6109 0.6109 0.4969 0.1101 0.2777 0.2777 0.3275 0.3275
0.2979 0.2635 0.2367 0.2041 0.2123 0.2266 0.1813 0.1757 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21195575
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403884.50058524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45901305
PAW double counting = 61278.30141406 -59655.73977055
entropy T*S EENTRO = 0.01276872
eigenvalues EBANDS = -2384.93071357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44676445 eV
energy without entropy = -413.45953317 energy(sigma->0) = -413.45102069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.2668147E+00 (-0.6240927E-03)
number of electron 674.0000010 magnetization 6.0134336
augmentation part 200.1047143 magnetization 5.1381654
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.100790 electrons x Angstroem
Tr[quadrupol] -14378.475292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -2.369331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27432E+00 rms(broyden)= 0.27432E+00
rms(prec ) = 0.28093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
16.1216 2.2771 2.2771 2.0308 1.5801 1.5801 1.2604 1.2604 0.7346 0.7346
0.6701 0.6701 0.6182 0.6182 0.3989 0.3989 0.4934 0.1101 0.3401 0.2777
0.2777 0.3102 0.2729 0.2600 0.2402 0.2120 0.2041 0.1757 0.1816 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28269032
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403880.50388926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17267284
PAW double counting = 61279.24684107 -59656.70013392
entropy T*S EENTRO = 0.00921961
eigenvalues EBANDS = -2388.96013315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71357916 eV
energy without entropy = -413.72279877 energy(sigma->0) = -413.71665236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.8517986E-01 (-0.2208475E-03)
number of electron 674.0000010 magnetization 4.4678466
augmentation part 200.1068150 magnetization 3.5618099
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.098842 electrons x Angstroem
Tr[quadrupol] -14378.420382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -2.323546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26617E+00 rms(broyden)= 0.26617E+00
rms(prec ) = 0.27296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
18.9415 2.3225 2.3225 1.9422 1.9422 1.6238 1.2870 1.2870 0.9936 0.9936
0.6978 0.6978 0.6633 0.6633 0.6358 0.6358 0.5023 0.1101 0.3641 0.2777
0.2777 0.3316 0.3053 0.2567 0.2536 0.2413 0.2121 0.2041 0.1817 0.1756
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32848662
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403878.67042133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07066070
PAW double counting = 61292.40541064 -59669.95699172
entropy T*S EENTRO = 0.01005128
eigenvalues EBANDS = -2390.72510854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79875902 eV
energy without entropy = -413.80881030 energy(sigma->0) = -413.80210945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15200
total energy-change (2. order) :-0.7846822E+00 (-0.5260705E-02)
number of electron 674.0000010 magnetization 2.4722389
augmentation part 200.1678051 magnetization 1.9140713
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.053608 electrons x Angstroem
Tr[quadrupol] -14377.551683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -0.940312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15283E+00 rms(broyden)= 0.15283E+00
rms(prec ) = 0.15866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
20.8025 2.1010 2.1010 2.1709 2.1709 1.5358 1.4088 1.4088 1.0235 1.0235
0.7247 0.7247 0.6398 0.6398 0.6396 0.6396 0.5651 0.4670 0.1101 0.3574
0.2777 0.2777 0.3117 0.2915 0.2545 0.2545 0.2410 0.2121 0.2041 0.1817
0.1756 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71192222
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403843.67756387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97187046
PAW double counting = 61370.88885989 -59749.52390411
entropy T*S EENTRO = 0.00337978
eigenvalues EBANDS = -2425.69715888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58344118 eV
energy without entropy = -414.58682096 energy(sigma->0) = -414.58456778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14074
total energy-change (2. order) :-0.4966769E+00 (-0.2551688E-02)
number of electron 674.0000010 magnetization 1.3646026
augmentation part 200.1920336 magnetization 1.1935811
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.037950 electrons x Angstroem
Tr[quadrupol] -14377.048844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -0.325980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11110E+00 rms(broyden)= 0.11109E+00
rms(prec ) = 0.11815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
21.5304 2.2825 2.2825 2.0049 2.0049 1.4652 1.4652 1.5596 1.0617 1.0617
0.7802 0.7802 0.6481 0.6481 0.6426 0.6426 0.6452 0.4547 0.1101 0.3617
0.2777 0.2777 0.3164 0.3070 0.2607 0.2607 0.2412 0.2412 0.2121 0.2041
0.1817 0.1756 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32629577
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403824.11841089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36228049
PAW double counting = 61376.68727187 -59755.53833048
entropy T*S EENTRO = -0.00154302
eigenvalues EBANDS = -2445.53683520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08011813 eV
energy without entropy = -415.07857510 energy(sigma->0) = -415.07960379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13174
total energy-change (2. order) :-0.4304690E+00 (-0.1725622E-02)
number of electron 674.0000010 magnetization 1.0117407
augmentation part 200.2003447 magnetization 1.0603185
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000794 electrons x Angstroem
Tr[quadrupol] -14376.527738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.032865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10962E+00 rms(broyden)= 0.10962E+00
rms(prec ) = 0.11952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
21.6709 2.3175 2.3175 1.9873 1.9873 1.4962 1.4962 1.5822 1.1037 1.1037
0.8115 0.8115 0.6525 0.6525 0.6810 0.6251 0.6251 0.4371 0.4371 0.1101
0.3597 0.2777 0.2777 0.3165 0.2952 0.2567 0.2523 0.2415 0.2121 0.2041
0.1756 0.1819 0.1870 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61945378
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403808.29911986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88608764
PAW double counting = 61376.62939354 -59755.47334708
entropy T*S EENTRO = -0.00133062
eigenvalues EBANDS = -2461.61087787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51058714 eV
energy without entropy = -415.50925652 energy(sigma->0) = -415.51014360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.2791972E+00 (-0.1290189E-02)
number of electron 674.0000010 magnetization 1.1637486
augmentation part 200.2006541 magnetization 1.2683649
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.021814 electrons x Angstroem
Tr[quadrupol] -14376.179526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.228736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79345E-01 rms(broyden)= 0.79344E-01
rms(prec ) = 0.89922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
21.8850 2.4843 2.4843 1.9543 1.9543 1.4686 1.4686 1.2845 1.2421 1.2421
0.8816 0.8816 0.7145 0.7145 0.7543 0.6503 0.6503 0.6077 0.5175 0.1101
0.3650 0.3413 0.2777 0.2777 0.3082 0.2806 0.2534 0.2534 0.2412 0.2121
0.2041 0.1817 0.1756 0.1698 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88104039
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403796.54404000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58723146
PAW double counting = 61376.56091254 -59755.32090134
entropy T*S EENTRO = -0.00170688
eigenvalues EBANDS = -2474.69147383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78978432 eV
energy without entropy = -415.78807745 energy(sigma->0) = -415.78921537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13111
total energy-change (2. order) :-0.1401418E+00 (-0.2647185E-02)
number of electron 674.0000010 magnetization 0.9569387
augmentation part 200.2010355 magnetization 1.0026544
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.029037 electrons x Angstroem
Tr[quadrupol] -14375.529940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.808825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70243E-01 rms(broyden)= 0.70242E-01
rms(prec ) = 0.73594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
22.3489 2.5484 2.5484 1.9622 1.9622 1.6802 1.6802 1.3818 1.3818 0.9618
0.9618 0.7513 0.7513 0.7729 0.7729 0.6448 0.6448 0.5369 0.5369 0.4660
0.1101 0.3695 0.2777 0.2777 0.3201 0.3036 0.2756 0.2537 0.2522 0.2413
0.2121 0.2041 0.1817 0.1756 0.1694 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46111825
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403777.67488977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42007225
PAW double counting = 61385.07104185 -59763.75089988
entropy T*S EENTRO = -0.00188864
eigenvalues EBANDS = -2494.19363351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92992612 eV
energy without entropy = -415.92803748 energy(sigma->0) = -415.92929657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) : 0.2922093E-01 (-0.1252158E-02)
number of electron 674.0000010 magnetization 0.6800092
augmentation part 200.2034632 magnetization 0.7370620
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.030602 electrons x Angstroem
Tr[quadrupol] -14375.043006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.815030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64641E-01 rms(broyden)= 0.64640E-01
rms(prec ) = 0.66354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
22.7194 2.5358 2.5358 2.3492 1.9775 1.9775 1.3723 1.3723 1.4647 1.0202
1.0202 0.7860 0.7860 0.8324 0.6532 0.6532 0.7109 0.6140 0.6140 0.4911
0.1101 0.3789 0.3499 0.2777 0.2777 0.3099 0.2952 0.2665 0.2413 0.2537
0.2503 0.2121 0.2041 0.1817 0.1756 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46732086
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403763.24275700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42097562
PAW double counting = 61384.76042438 -59763.35994371
entropy T*S EENTRO = -0.00174700
eigenvalues EBANDS = -2508.68413168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90070519 eV
energy without entropy = -415.89895819 energy(sigma->0) = -415.90012286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.1117767E+00 (-0.5506000E-03)
number of electron 674.0000010 magnetization 0.4375146
augmentation part 200.2018286 magnetization 0.5137538
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.033010 electrons x Angstroem
Tr[quadrupol] -14374.783479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.957856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59303E-01 rms(broyden)= 0.59302E-01
rms(prec ) = 0.64122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
22.9565 3.0320 2.5424 2.5424 1.9991 1.9991 1.4398 1.4398 1.4234 1.0849
1.0849 0.8276 0.8276 0.7970 0.6778 0.6778 0.6476 0.6476 0.6384 0.5344
0.4698 0.1101 0.3671 0.2777 0.2777 0.3313 0.3099 0.2877 0.2041 0.2121
0.2549 0.2549 0.2413 0.2474 0.1817 0.1756 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61014265
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403755.06464312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31086436
PAW double counting = 61373.09024746 -59751.53224522
entropy T*S EENTRO = -0.00121448
eigenvalues EBANDS = -2517.16478684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01248187 eV
energy without entropy = -416.01126738 energy(sigma->0) = -416.01207704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.1077185E+00 (-0.1079571E-02)
number of electron 674.0000010 magnetization 0.3753643
augmentation part 200.2000641 magnetization 0.4517096
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.027985 electrons x Angstroem
Tr[quadrupol] -14374.336084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.659795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52589E-01 rms(broyden)= 0.52588E-01
rms(prec ) = 0.57122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
23.0494 4.1309 2.2469 2.2469 1.9959 1.9959 1.6391 1.4878 1.4878 1.1820
1.1820 0.8463 0.8463 0.7353 0.7353 0.7531 0.6557 0.6557 0.6188 0.6188
0.4865 0.1101 0.3933 0.3629 0.2777 0.2777 0.3237 0.3050 0.2819 0.2041
0.2121 0.2534 0.2534 0.2415 0.2455 0.1817 0.1756 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31208995
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403742.03645875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19661191
PAW double counting = 61364.13953960 -59742.42107267
entropy T*S EENTRO = -0.00053214
eigenvalues EBANDS = -2530.04953164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12020042 eV
energy without entropy = -416.11966827 energy(sigma->0) = -416.12002303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.9288548E-01 (-0.9475575E-03)
number of electron 674.0000010 magnetization 0.3274570
augmentation part 200.2017465 magnetization 0.3789944
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.011366 electrons x Angstroem
Tr[quadrupol] -14373.844496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.606296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40190E-01 rms(broyden)= 0.40188E-01
rms(prec ) = 0.47851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
23.1435 5.3480 2.3921 2.3921 1.9752 1.9752 1.9210 1.3892 1.3892 1.1503
1.1503 0.9686 0.9686 0.7891 0.7891 0.7268 0.6650 0.6650 0.6361 0.6361
0.5347 0.4630 0.1101 0.3564 0.3564 0.2777 0.2777 0.3108 0.3026 0.2811
0.2041 0.2121 0.2532 0.2532 0.2415 0.2434 0.1817 0.1756 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25861053
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403728.14965557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06853183
PAW double counting = 61369.67628428 -59747.95032048
entropy T*S EENTRO = -0.00085429
eigenvalues EBANDS = -2542.85483553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21308589 eV
energy without entropy = -416.21223160 energy(sigma->0) = -416.21280113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.1220509E+00 (-0.6706288E-03)
number of electron 674.0000010 magnetization 0.2347883
augmentation part 200.2004585 magnetization 0.2462233
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004020 electrons x Angstroem
Tr[quadrupol] -14373.555733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.202429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30445E-01 rms(broyden)= 0.30444E-01
rms(prec ) = 0.38589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
23.2113 6.4994 2.5038 2.5038 1.9739 1.9739 1.9951 1.3928 1.3928 1.1699
1.1699 1.0065 1.0065 0.7982 0.7982 0.6728 0.6728 0.6692 0.6251 0.6251
0.5249 0.5249 0.4318 0.1101 0.3869 0.3479 0.2777 0.2777 0.3103 0.3010
0.2779 0.2041 0.2121 0.2534 0.2534 0.2420 0.2420 0.1817 0.1756 0.1694
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44988871
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403719.65673646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92213696
PAW double counting = 61370.58278173 -59748.83083571
entropy T*S EENTRO = -0.00085535
eigenvalues EBANDS = -2550.54067001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33513680 eV
energy without entropy = -416.33428145 energy(sigma->0) = -416.33485168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.6077736E-01 (-0.1506767E-03)
number of electron 674.0000010 magnetization 0.0586875
augmentation part 200.1989524 magnetization 0.0643053
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.011444 electrons x Angstroem
Tr[quadrupol] -14373.477171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.542178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22033E-01 rms(broyden)= 0.22033E-01
rms(prec ) = 0.27180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
23.2592 8.2359 2.5673 2.5673 1.9734 1.9734 2.0163 1.4035 1.4035 1.3480
1.3480 1.0215 1.0215 0.8095 0.8095 0.7163 0.7163 0.6583 0.6583 0.6582
0.6223 0.6223 0.4690 0.1101 0.3881 0.3633 0.2777 0.2777 0.3258 0.3064
0.2955 0.2041 0.2121 0.2737 0.2533 0.2533 0.2420 0.2420 0.1817 0.1756
0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11013675
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403717.37410978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85324067
PAW double counting = 61371.82879250 -59750.08677183
entropy T*S EENTRO = -0.00101466
eigenvalues EBANDS = -2552.46534114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39591416 eV
energy without entropy = -416.39489951 energy(sigma->0) = -416.39557594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.8951990E-01 (-0.1442196E-03)
number of electron 674.0000010 magnetization -0.0424683
augmentation part 200.1989800 magnetization -0.0207328
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.021141 electrons x Angstroem
Tr[quadrupol] -14373.413826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.938533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19715E-01 rms(broyden)= 0.19715E-01
rms(prec ) = 0.24924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
23.3401 9.5530 2.6843 2.6843 1.9741 1.9741 1.8914 1.4117 1.4117 1.5092
1.5092 1.0372 1.0372 0.8055 0.8055 0.7487 0.7487 0.6708 0.6708 0.6679
0.6386 0.6386 0.4926 0.4244 0.1101 0.3651 0.3591 0.2777 0.2777 0.3163
0.3016 0.2922 0.2041 0.2121 0.2723 0.2533 0.2533 0.2418 0.2418 0.1817
0.1756 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71377208
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403715.95955002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75911342
PAW double counting = 61376.76327457 -59755.08445259
entropy T*S EENTRO = -0.00140369
eigenvalues EBANDS = -2553.41534115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48543406 eV
energy without entropy = -416.48403037 energy(sigma->0) = -416.48496616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.6944221E-01 (-0.7181360E-04)
number of electron 674.0000010 magnetization -0.0959104
augmentation part 200.2002468 magnetization -0.0667606
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.030957 electrons x Angstroem
Tr[quadrupol] -14373.406260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.281896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13930E-01 rms(broyden)= 0.13930E-01
rms(prec ) = 0.16873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
23.3671 10.5889 2.6932 2.6932 1.9757 1.9757 2.0136 2.0136 1.4138 1.4138
1.1600 1.0421 1.0421 0.8039 0.8039 0.7937 0.7937 0.6766 0.6766 0.6628
0.6628 0.6206 0.6206 0.4651 0.1101 0.3728 0.3728 0.2777 0.2777 0.3305
0.3040 0.3040 0.2792 0.2041 0.2121 0.2560 0.2544 0.2544 0.2419 0.2419
0.1817 0.1756 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37039417
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403715.95417031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69156177
PAW double counting = 61377.94899624 -59756.29747747
entropy T*S EENTRO = -0.00140461
eigenvalues EBANDS = -2553.05192938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55487627 eV
energy without entropy = -416.55347166 energy(sigma->0) = -416.55440807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.2716508E-01 (-0.4070346E-04)
number of electron 674.0000010 magnetization -0.0578736
augmentation part 200.2010416 magnetization -0.0270728
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.040030 electrons x Angstroem
Tr[quadrupol] -14373.438267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.538202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88384E-02 rms(broyden)= 0.88378E-02
rms(prec ) = 0.91550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
23.2380 11.1962 2.7005 1.7507 1.7507 1.7938 1.7430 1.7430 1.5090 1.5090
0.9049 0.9049 0.8044 0.8044 0.7222 0.6424 0.6424 0.5446 0.5446 0.5345
0.4019 0.3685 0.3579 0.3418 0.3045 0.3045 0.3051 0.1663 0.1711 0.1734
0.1759 0.1826 0.2002 0.2109 0.2745 0.2507 0.2507 0.2488 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11406909
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403716.94476353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67155418
PAW double counting = 61376.08725000 -59754.42857617
entropy T*S EENTRO = -0.00134353
eigenvalues EBANDS = -2551.81938472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58204135 eV
energy without entropy = -416.58069782 energy(sigma->0) = -416.58159351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) :-0.3933876E-02 (-0.1321948E-04)
number of electron 674.0000010 magnetization -0.0197162
augmentation part 200.2007950 magnetization 0.0033506
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.043782 electrons x Angstroem
Tr[quadrupol] -14373.456210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.682347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66425E-02 rms(broyden)= 0.66422E-02
rms(prec ) = 0.71005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
23.1724 11.4743 2.6711 1.7603 1.7603 2.0474 1.7419 1.7419 1.5001 1.5001
0.8978 0.8978 0.8971 0.8004 0.8004 0.6251 0.6251 0.5729 0.5729 0.5429
0.4369 0.4023 0.3620 0.3620 0.3353 0.1530 0.3063 0.3063 0.1650 0.1691
0.1757 0.1818 0.2013 0.2117 0.3048 0.2757 0.2518 0.2518 0.2463 0.2419
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96991480
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403717.77190774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67374515
PAW double counting = 61376.48074703 -59754.82971673
entropy T*S EENTRO = -0.00131805
eigenvalues EBANDS = -2550.84659302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58597523 eV
energy without entropy = -416.58465717 energy(sigma->0) = -416.58553588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8896
total energy-change (2. order) :-0.2392243E-02 (-0.7896265E-05)
number of electron 674.0000010 magnetization -0.0100357
augmentation part 200.2006219 magnetization 0.0042268
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.048039 electrons x Angstroem
Tr[quadrupol] -14373.477993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -1.845923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40160E-02 rms(broyden)= 0.40157E-02
rms(prec ) = 0.43981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
23.1374 11.7399 2.6864 2.2932 1.7397 1.7397 1.7302 1.7302 1.4697 1.4697
1.3355 0.8333 0.8333 0.8869 0.8869 0.6326 0.6326 0.5790 0.5790 0.6461
0.5501 0.4033 0.3726 0.3579 0.3417 0.3127 0.3127 0.3069 0.2993 0.1629
0.1629 0.1688 0.1757 0.1820 0.2007 0.2115 0.2731 0.2516 0.2516 0.2455
0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80632771
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403718.71240615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67600738
PAW double counting = 61376.22251681 -59754.57871309
entropy T*S EENTRO = -0.00134637
eigenvalues EBANDS = -2549.73990708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58836747 eV
energy without entropy = -416.58702110 energy(sigma->0) = -416.58791868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8636
total energy-change (2. order) :-0.2715220E-02 (-0.6002031E-05)
number of electron 674.0000010 magnetization -0.0028737
augmentation part 200.1998642 magnetization 0.0054413
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.054266 electrons x Angstroem
Tr[quadrupol] -14373.521945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -1.923305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38225E-02 rms(broyden)= 0.38222E-02
rms(prec ) = 0.49894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
23.0981 11.9130 2.7336 2.4787 1.7359 1.7359 1.7681 1.7681 1.4714 1.4714
1.4015 0.9366 0.9366 0.8411 0.8411 0.6631 0.6631 0.5711 0.5711 0.6137
0.5649 0.4976 0.4028 0.3707 0.3586 0.3412 0.3101 0.3101 0.1620 0.1641
0.1687 0.1757 0.1819 0.2007 0.2115 0.3017 0.2928 0.2733 0.2517 0.2517
0.2452 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72892723
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403720.18155185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68116522
PAW double counting = 61375.01995225 -59753.37966679
entropy T*S EENTRO = -0.00138170
eigenvalues EBANDS = -2548.19768038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59108269 eV
energy without entropy = -416.58970099 energy(sigma->0) = -416.59062212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7653
total energy-change (2. order) :-0.1746667E-02 (-0.2695499E-05)
number of electron 674.0000010 magnetization 0.0086974
augmentation part 200.1992634 magnetization 0.0130304
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.057871 electrons x Angstroem
Tr[quadrupol] -14373.554010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -1.878409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29674E-02 rms(broyden)= 0.29672E-02
rms(prec ) = 0.39449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
23.0728 12.0604 3.0467 2.4484 1.7373 1.7373 1.8637 1.8637 1.4762 1.4762
1.1317 1.1317 1.0087 1.0087 0.8259 0.8259 0.7205 0.6251 0.6251 0.5770
0.5770 0.5569 0.4027 0.3717 0.3619 0.3586 0.3420 0.1633 0.1633 0.1687
0.1757 0.1819 0.2007 0.3080 0.3080 0.2115 0.3023 0.2827 0.2726 0.2515
0.2515 0.2456 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77381119
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403721.12824929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68407456
PAW double counting = 61374.44167157 -59752.80418172
entropy T*S EENTRO = -0.00139382
eigenvalues EBANDS = -2547.29771517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59282936 eV
energy without entropy = -416.59143554 energy(sigma->0) = -416.59236475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7312
total energy-change (2. order) :-0.1408664E-02 (-0.2050766E-05)
number of electron 674.0000010 magnetization 0.0005447
augmentation part 200.1988581 magnetization 0.0010816
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.061140 electrons x Angstroem
Tr[quadrupol] -14373.583879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -1.802085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19456E-02 rms(broyden)= 0.19452E-02
rms(prec ) = 0.24336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
15.5373 12.1838 2.8782 2.6069 1.6061 1.6061 2.0648 1.5766 1.5766 1.0531
1.0531 0.7446 0.7446 0.8200 0.8200 0.7011 0.5875 0.5195 0.5195 0.5155
0.4535 0.4212 0.1382 0.3764 0.1652 0.1685 0.1753 0.1820 0.3471 0.3392
0.2133 0.3072 0.2970 0.2805 0.2769 0.2665 0.2356 0.2501 0.2438 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85012439
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403722.02361835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68683482
PAW double counting = 61373.76612226 -59752.12831921
entropy T*S EENTRO = -0.00139350
eigenvalues EBANDS = -2546.48314176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59423802 eV
energy without entropy = -416.59284452 energy(sigma->0) = -416.59377352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6653
total energy-change (2. order) :-0.7467153E-03 (-0.1003614E-05)
number of electron 674.0000010 magnetization -0.0051210
augmentation part 200.1987023 magnetization -0.0029047
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.063002 electrons x Angstroem
Tr[quadrupol] -14373.616389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -1.481030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11033E-02 rms(broyden)= 0.11027E-02
rms(prec ) = 0.12493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
15.5136 12.2295 3.0199 2.6956 2.1528 1.6336 1.6336 1.6493 1.6493 1.0532
1.0532 1.0029 0.7380 0.7380 0.7629 0.7629 0.5789 0.5789 0.5758 0.5271
0.4279 0.4052 0.4052 0.1371 0.3679 0.1652 0.1685 0.1753 0.1820 0.3429
0.3241 0.2132 0.3061 0.2956 0.2795 0.2762 0.2666 0.2354 0.2502 0.2436
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17117196
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403722.61766561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68891221
PAW double counting = 61373.41694125 -59751.77791050
entropy T*S EENTRO = -0.00138156
eigenvalues EBANDS = -2546.21420582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59498474 eV
energy without entropy = -416.59360318 energy(sigma->0) = -416.59452422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6497
total energy-change (2. order) :-0.7357203E-03 (-0.5951218E-06)
number of electron 674.0000010 magnetization -0.0205947
augmentation part 200.1985082 magnetization -0.0174705
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.065935 electrons x Angstroem
Tr[quadrupol] -14373.500578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -3.910686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19146E-02 rms(broyden)= 0.19143E-02
rms(prec ) = 0.26369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
15.2020 12.1683 3.2511 2.6909 2.1946 1.6754 1.6754 1.6756 1.6756 1.2111
1.0783 1.0783 0.7358 0.7358 0.8134 0.8134 0.6034 0.6034 0.5773 0.5197
0.1011 0.4552 0.4304 0.4304 0.3715 0.3558 0.3504 0.1653 0.1689 0.1752
0.1819 0.2132 0.3115 0.3055 0.2955 0.2345 0.2660 0.2434 0.2434 0.2504
0.2786 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74150507
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403722.99838787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68951148
PAW double counting = 61373.16072763 -59751.52150285
entropy T*S EENTRO = -0.00138927
eigenvalues EBANDS = -2543.40533797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59572046 eV
energy without entropy = -416.59433119 energy(sigma->0) = -416.59525737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) :-0.4875570E-03 (-0.3738396E-06)
number of electron 674.0000010 magnetization -0.0214972
augmentation part 200.1984985 magnetization -0.0153914
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.068008 electrons x Angstroem
Tr[quadrupol] -14373.451247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -5.048160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21907E-02 rms(broyden)= 0.21904E-02
rms(prec ) = 0.29973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
15.2947 12.1519 3.7901 2.6797 1.6619 1.6619 2.2038 1.7102 1.5646 1.5646
1.0778 1.0778 0.8491 0.8491 0.7375 0.7375 0.6087 0.6087 0.6144 0.5746
0.5209 0.0959 0.4261 0.3889 0.3889 0.3734 0.3487 0.1653 0.1689 0.1752
0.1818 0.3307 0.2141 0.3074 0.2270 0.2974 0.2801 0.2801 0.2719 0.2586
0.2500 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60402331
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.18836140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68960794
PAW double counting = 61373.03386883 -59751.39471310
entropy T*S EENTRO = -0.00138604
eigenvalues EBANDS = -2542.07840089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59620801 eV
energy without entropy = -416.59482198 energy(sigma->0) = -416.59574600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.2344818E-03 (-0.1698994E-06)
number of electron 674.0000010 magnetization -0.0145789
augmentation part 200.1984671 magnetization -0.0084862
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.068802 electrons x Angstroem
Tr[quadrupol] -14373.433908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -5.517678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14122E-02 rms(broyden)= 0.14118E-02
rms(prec ) = 0.17150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
15.4967 12.2017 4.3178 2.7018 2.1587 1.6363 1.6363 1.9382 1.5240 1.5240
1.0715 1.0715 0.9378 0.7541 0.7541 0.8069 0.8069 0.5638 0.5638 0.5793
0.5356 0.5356 0.0736 0.4471 0.3846 0.3846 0.3823 0.1658 0.1693 0.1751
0.1818 0.3492 0.3300 0.2130 0.2265 0.3018 0.3018 0.2790 0.2790 0.2664
0.2512 0.2512 0.2428 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13450211
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.34882242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69005112
PAW double counting = 61373.01241613 -59751.37354242
entropy T*S EENTRO = -0.00138272
eigenvalues EBANDS = -2541.44881761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59644250 eV
energy without entropy = -416.59505978 energy(sigma->0) = -416.59598159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6056
total energy-change (2. order) :-0.1637648E-03 (-0.3110324E-06)
number of electron 674.0000010 magnetization -0.0140899
augmentation part 200.1984868 magnetization -0.0095766
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.068716 electrons x Angstroem
Tr[quadrupol] -14373.448674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -5.305778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12200E-02 rms(broyden)= 0.12194E-02
rms(prec ) = 0.15423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
11.4249 11.4249 4.0545 2.6610 1.7571 1.7571 2.0848 1.8363 1.4898 0.8608
0.8608 0.9303 0.9303 0.7160 0.7160 0.6706 0.6374 0.6374 0.5910 0.0427
0.5036 0.3892 0.3892 0.3883 0.1658 0.1692 0.1747 0.1817 0.3472 0.3314
0.3143 0.3030 0.2284 0.2805 0.2805 0.2701 0.2530 0.2507 0.2409 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34640193
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.54669554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69068556
PAW double counting = 61373.00306434 -59751.36475279
entropy T*S EENTRO = -0.00137827
eigenvalues EBANDS = -2541.46308482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59660626 eV
energy without entropy = -416.59522799 energy(sigma->0) = -416.59614684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3715
total energy-change (2. order) :-0.3434397E-04 (-0.6157478E-07)
number of electron 674.0000010 magnetization -0.0101549
augmentation part 200.1985322 magnetization -0.0056016
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.068467 electrons x Angstroem
Tr[quadrupol] -14373.458551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -5.082228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11624E-02 rms(broyden)= 0.11620E-02
rms(prec ) = 0.15089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
11.4946 11.4946 4.1121 2.6699 1.7201 1.7201 2.1389 1.8410 1.4827 0.9034
0.9034 0.9330 0.9330 0.7011 0.7011 0.6520 0.6520 0.6742 0.6742 0.0452
0.5381 0.4739 0.3848 0.3848 0.1657 0.1693 0.1744 0.1818 0.3409 0.3409
0.3328 0.3201 0.3031 0.2264 0.2825 0.2784 0.2682 0.2409 0.2444 0.2505
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56995301
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.58574881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69059094
PAW double counting = 61372.99353932 -59751.35538507
entropy T*S EENTRO = -0.00137724
eigenvalues EBANDS = -2541.64736609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59664060 eV
energy without entropy = -416.59526337 energy(sigma->0) = -416.59618153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.2561119E-04 (-0.1947869E-07)
number of electron 674.0000010 magnetization -0.0057720
augmentation part 200.1985151 magnetization -0.0022849
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.068572 electrons x Angstroem
Tr[quadrupol] -14373.457670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -5.090055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84088E-03 rms(broyden)= 0.84024E-03
rms(prec ) = 0.10563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
11.4951 11.4951 4.1261 2.6709 1.7216 1.7216 2.3273 1.8818 1.4703 0.9656
0.9656 0.6960 0.6960 0.9049 0.8945 0.8945 0.0488 0.6771 0.6340 0.6340
0.6136 0.5100 0.4058 0.4058 0.1658 0.1693 0.1748 0.1818 0.3702 0.3488
0.3488 0.3337 0.2222 0.3132 0.3007 0.2804 0.2740 0.2615 0.2406 0.2450
0.2506 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56212619
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.61347879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69065617
PAW double counting = 61372.97770828 -59751.33920475
entropy T*S EENTRO = -0.00138039
eigenvalues EBANDS = -2541.61224625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59666622 eV
energy without entropy = -416.59528583 energy(sigma->0) = -416.59620609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3346
total energy-change (2. order) :-0.4824646E-04 (-0.4474569E-07)
number of electron 674.0000010 magnetization -0.0046639
augmentation part 200.1985282 magnetization -0.0023065
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.068385 electrons x Angstroem
Tr[quadrupol] -14373.465654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -4.872113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57386E-03 rms(broyden)= 0.57291E-03
rms(prec ) = 0.70422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
11.4683 11.4683 4.1855 2.6637 2.3807 1.7137 1.7137 1.9599 1.4680 1.1060
1.1060 0.9331 0.8922 0.8922 0.7064 0.7064 0.6899 0.6536 0.6536 0.6268
0.0505 0.5377 0.4973 0.3852 0.3852 0.3539 0.3539 0.1656 0.1694 0.1747
0.1818 0.3317 0.3127 0.3040 0.2193 0.2804 0.2740 0.2361 0.2615 0.2452
0.2510 0.2532 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78006825
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.61068356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69051915
PAW double counting = 61372.98552841 -59751.34665224
entropy T*S EENTRO = -0.00137878
eigenvalues EBANDS = -2541.83326902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59671446 eV
energy without entropy = -416.59533568 energy(sigma->0) = -416.59625487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3676
total energy-change (2. order) :-0.1077371E-03 (-0.6075178E-07)
number of electron 674.0000010 magnetization -0.0021068
augmentation part 200.1985441 magnetization -0.0002756
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.068196 electrons x Angstroem
Tr[quadrupol] -14373.473591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -4.655181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46389E-03 rms(broyden)= 0.46273E-03
rms(prec ) = 0.54196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
11.5334 11.5334 4.3678 2.6991 2.4968 1.6973 1.6973 2.0772 1.4657 1.2704
1.2704 0.9634 0.9634 0.9303 0.7039 0.7039 0.7493 0.6862 0.6530 0.6530
0.5909 0.0503 0.5364 0.4963 0.3898 0.3606 0.3606 0.3553 0.1656 0.1693
0.1745 0.1817 0.3325 0.2053 0.3149 0.2196 0.3024 0.2804 0.2738 0.2605
0.2438 0.2452 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99700142
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.62952998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69046344
PAW double counting = 61372.95090038 -59751.31165846
entropy T*S EENTRO = -0.00137951
eigenvalues EBANDS = -2542.03177281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59682220 eV
energy without entropy = -416.59544269 energy(sigma->0) = -416.59636236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4351
total energy-change (2. order) :-0.1074041E-03 (-0.9669041E-07)
number of electron 674.0000010 magnetization -0.0008976
augmentation part 200.1985478 magnetization 0.0000889
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.068017 electrons x Angstroem
Tr[quadrupol] -14373.480506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -4.440050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27300E-03 rms(broyden)= 0.27100E-03
rms(prec ) = 0.28540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
12.1054 4.4790 4.4790 2.9935 1.9723 1.9723 1.3799 1.3799 1.1557 1.1557
1.2057 0.9069 0.9069 0.6467 0.6467 0.7278 0.6648 0.6648 0.0432 0.5339
0.4883 0.4883 0.4327 0.4002 0.3794 0.1703 0.1657 0.1810 0.1921 0.3334
0.3233 0.3041 0.2896 0.2331 0.2765 0.2662 0.2430 0.2462 0.2538 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21213343
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.64853577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69044431
PAW double counting = 61372.95016432 -59751.31068281
entropy T*S EENTRO = -0.00138020
eigenvalues EBANDS = -2542.22822621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59692960 eV
energy without entropy = -416.59554940 energy(sigma->0) = -416.59646954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3565
total energy-change (2. order) :-0.9907284E-04 (-0.5720290E-07)
number of electron 674.0000010 magnetization -0.0017793
augmentation part 200.1985451 magnetization -0.0011995
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.067600 electrons x Angstroem
Tr[quadrupol] -14373.498213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -4.009398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33527E-03 rms(broyden)= 0.33365E-03
rms(prec ) = 0.44151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
12.2046 4.5747 4.5747 3.1610 2.0135 1.7433 1.7433 1.1333 1.1333 1.3438
1.3438 1.1185 0.9004 0.6343 0.6343 0.7111 0.7111 0.6695 0.0439 0.5669
0.5498 0.4965 0.4965 0.4162 0.4030 0.1700 0.1657 0.1810 0.1851 0.3349
0.3349 0.3037 0.3151 0.2858 0.2331 0.2662 0.2764 0.2425 0.2461 0.2540
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64278671
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.65086119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69036962
PAW double counting = 61372.99641838 -59751.35698541
entropy T*S EENTRO = -0.00137917
eigenvalues EBANDS = -2542.65653095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59702868 eV
energy without entropy = -416.59564951 energy(sigma->0) = -416.59656895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2557
total energy-change (2. order) :-0.3972943E-04 (-0.1059997E-07)
number of electron 674.0000010 magnetization -0.0000476
augmentation part 200.1985374 magnetization 0.0006318
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.067423 electrons x Angstroem
Tr[quadrupol] -14373.506990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.797752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30165E-03 rms(broyden)= 0.29986E-03
rms(prec ) = 0.38957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
12.2665 4.4781 4.4781 3.4739 2.0594 1.9619 1.9619 1.5328 1.5328 1.0671
1.0671 1.1312 0.9123 0.6729 0.6729 0.7212 0.7212 0.0463 0.6689 0.6398
0.5576 0.4639 0.4639 0.4753 0.4008 0.4030 0.1702 0.1656 0.1810 0.1839
0.3320 0.3277 0.3038 0.3001 0.2339 0.2791 0.2759 0.2650 0.2411 0.2462
0.2526 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85443332
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.64865894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69034518
PAW double counting = 61373.01380808 -59751.37443727
entropy T*S EENTRO = -0.00137909
eigenvalues EBANDS = -2542.87033303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59706841 eV
energy without entropy = -416.59568932 energy(sigma->0) = -416.59660871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.4432259E-04 (-0.3663431E-07)
number of electron 674.0000010 magnetization -0.0015653
augmentation part 200.1984971 magnetization -0.0014015
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.067291 electrons x Angstroem
Tr[quadrupol] -14373.515115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -3.589557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12494E-03 rms(broyden)= 0.12054E-03
rms(prec ) = 0.13133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
12.3032 4.5457 4.5457 3.9533 2.1479 1.9198 1.9198 1.5332 1.5332 1.0703
1.0703 1.2236 0.9167 0.7309 0.7309 0.7578 0.7578 0.7237 0.6677 0.0466
0.5829 0.5308 0.4464 0.4464 0.4062 0.4062 0.1656 0.1701 0.1810 0.1843
0.2118 0.3325 0.3281 0.3225 0.2999 0.2946 0.2345 0.2721 0.2462 0.2539
0.2483 0.2512 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06262872
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.65607546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69038051
PAW double counting = 61373.04797656 -59751.40868332
entropy T*S EENTRO = -0.00138023
eigenvalues EBANDS = -2543.07111284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59711273 eV
energy without entropy = -416.59573250 energy(sigma->0) = -416.59665265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) :-0.3284748E-04 (-0.2695706E-07)
number of electron 674.0000010 magnetization -0.0009577
augmentation part 200.1984950 magnetization -0.0005012
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067161 electrons x Angstroem
Tr[quadrupol] -14373.524237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -3.382231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14365E-03 rms(broyden)= 0.13985E-03
rms(prec ) = 0.15946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
12.3185 4.6456 4.6456 4.0856 2.3454 1.8720 1.8720 1.9485 1.7437 1.0345
1.0345 1.2425 1.0505 0.8722 0.6568 0.6568 0.7146 0.7146 0.6785 0.0479
0.6388 0.5555 0.5555 0.4541 0.4541 0.3990 0.3924 0.1657 0.1701 0.1809
0.1846 0.1997 0.3332 0.3264 0.3117 0.2300 0.2942 0.2953 0.2721 0.2761
0.2534 0.2511 0.2479 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26995586
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.65577254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69032078
PAW double counting = 61373.04623545 -59751.40703592
entropy T*S EENTRO = -0.00138073
eigenvalues EBANDS = -2543.27862181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59714558 eV
energy without entropy = -416.59576485 energy(sigma->0) = -416.59668533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.1653649E-04 (-0.1698136E-07)
number of electron 674.0000010 magnetization -0.0001570
augmentation part 200.1984875 magnetization 0.0001205
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.067073 electrons x Angstroem
Tr[quadrupol] -14373.543725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.977564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99499E-04 rms(broyden)= 0.93930E-04
rms(prec ) = 0.11024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
12.0218 6.6675 4.8552 3.8801 2.2302 1.9443 1.9443 1.6167 1.3597 1.0436
1.0436 0.8148 0.8148 0.7173 0.7173 0.7111 0.7111 0.6514 0.5934 0.0495
0.4540 0.4540 0.4487 0.1698 0.1656 0.3808 0.3756 0.1878 0.2004 0.3359
0.3161 0.2382 0.2449 0.2512 0.2618 0.2624 0.2861 0.2861 0.2938 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67462252
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.66068081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69031771
PAW double counting = 61373.04762813 -59751.40850522
entropy T*S EENTRO = -0.00138102
eigenvalues EBANDS = -2543.67831675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59716211 eV
energy without entropy = -416.59578109 energy(sigma->0) = -416.59670177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1437392E-04 (-0.1868780E-07)
number of electron 674.0000010 magnetization -0.0010558
augmentation part 200.1984868 magnetization -0.0009945
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.066890 electrons x Angstroem
Tr[quadrupol] -14373.634056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -1.173282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13462E-03 rms(broyden)= 0.13056E-03
rms(prec ) = 0.19004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
12.1390 8.5912 4.8559 3.8416 2.2989 1.9616 1.9616 1.9359 1.3742 1.0520
1.0520 0.9092 0.9092 0.7012 0.7012 0.6807 0.6807 0.6843 0.6515 0.0493
0.4122 0.4122 0.4631 0.4442 0.4212 0.3807 0.1657 0.1698 0.1898 0.1898
0.3439 0.3227 0.2333 0.3080 0.2440 0.2509 0.2592 0.2592 0.2735 0.2864
0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47890565
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.66436953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69031507
PAW double counting = 61373.04920608 -59751.41012064
entropy T*S EENTRO = -0.00138118
eigenvalues EBANDS = -2545.47888527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59717649 eV
energy without entropy = -416.59579530 energy(sigma->0) = -416.59671609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) :-0.1362858E-04 (-0.2775147E-07)
number of electron 674.0000010 magnetization -0.0009380
augmentation part 200.1984929 magnetization -0.0007113
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.067003 electrons x Angstroem
Tr[quadrupol] -14373.653594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -0.775443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16620E-03 rms(broyden)= 0.16292E-03
rms(prec ) = 0.23067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
12.3234 9.6853 4.8475 3.8321 2.5112 2.1088 1.8685 1.8685 1.2820 1.0687
1.0687 1.1077 0.8251 0.8251 0.7094 0.7094 0.7003 0.7003 0.6560 0.5583
0.0424 0.4225 0.4225 0.4498 0.4196 0.3811 0.1656 0.1696 0.1893 0.1893
0.3546 0.3525 0.2269 0.3204 0.2439 0.2512 0.2564 0.2564 0.3046 0.2739
0.2866 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87674412
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.65457022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69024947
PAW double counting = 61373.03387502 -59751.39474801
entropy T*S EENTRO = -0.00138145
eigenvalues EBANDS = -2545.88651238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59719011 eV
energy without entropy = -416.59580866 energy(sigma->0) = -416.59672963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6023256E-05 (-0.9219338E-08)
number of electron 674.0000010 magnetization -0.0009380
augmentation part 200.1984929 magnetization -0.0007113
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.067031 electrons x Angstroem
Tr[quadrupol] -14373.663584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -0.575769 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07641759
Ewald energy TEWEN = 353821.78852002
-Hartree energ DENC = -403723.65595630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69026027
PAW double counting = 61373.03513958 -59751.39604427
entropy T*S EENTRO = -0.00138143
eigenvalues EBANDS = -2546.08478491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59719614 eV
energy without entropy = -416.59581471 energy(sigma->0) = -416.59673566
--------------------------------------------------------------------------------------------------------
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 -73.8798 2 -73.8720 3 -73.8730 4 -73.8832 5 -73.8804
6 -73.8830 7 -73.8771 8 -73.8834 9 -73.8898 10 -73.8703
11 -73.8817 12 -73.8689 13 -73.8860 14 -73.8797 15 -73.8843
16 -73.8742 17 -74.3933 18 -74.4075 19 -74.3902 20 -74.3942
21 -74.3923 22 -74.4048 23 -74.3880 24 -74.4088 25 -74.3956
26 -74.3940 27 -74.3976 28 -74.3934 29 -74.4056 30 -74.4015
31 -74.4012 32 -74.4039 33 -74.4181 34 -74.3939 35 -74.4199
36 -74.3996 37 -74.3928 38 -74.3848 39 -74.3965 40 -74.3967
41 -74.3962 42 -74.3926 43 -74.3978 44 -74.3910 45 -74.3794
46 -74.3960 47 -74.4215 48 -74.3868 49 -73.8901 50 -73.8683
51 -73.9109 52 -73.8803 53 -73.9437 54 -73.8501 55 -73.8896
56 -73.8818 57 -73.8805 58 -73.8777 59 -73.8804 60 -73.8778
61 -73.8897 62 -73.9262 63 -73.8634 64 -73.8872 65 -40.3644
66 -39.3759 67 -39.5896 68 -40.0896 69 -76.3727 70 -76.3090
71 -76.7488 72 -76.2279 73 -95.1224
E-fermi : -0.2286 XC(G=0): -5.1303 alpha+bet : -5.3847
Fermi energy: -0.2285788570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5676 1.00000
2 -21.2109 1.00000
3 -20.8132 1.00000
4 -19.7910 1.00000
5 -12.0546 1.00000
6 -9.8312 1.00000
7 -9.5309 1.00000
8 -8.6254 1.00000
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10 -7.9933 1.00000
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12 -7.9884 1.00000
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318 -0.4151 1.00000
319 -0.3612 1.00057
320 -0.3592 1.00069
321 -0.3577 1.00080
322 -0.2551 0.88619
323 -0.2415 0.71077
324 -0.1979 0.07394
325 -0.1967 0.06378
326 -0.1931 0.03705
327 -0.1911 0.02415
328 -0.1877 0.00582
329 -0.1852 -0.00555
330 -0.1824 -0.01537
331 -0.1818 -0.01698
332 -0.1805 -0.02073
333 -0.1731 -0.03309
334 -0.1715 -0.03429
335 -0.1646 -0.03503
336 -0.1287 -0.00808
337 -0.1277 -0.00756
338 -0.1245 -0.00608
339 0.0115 -0.00000
340 0.0322 -0.00000
341 0.0402 -0.00000
342 0.0496 -0.00000
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344 0.0534 -0.00000
345 0.0538 -0.00000
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347 0.0693 -0.00000
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349 0.0754 -0.00000
350 0.0778 -0.00000
351 0.0804 -0.00000
352 0.0822 -0.00000
353 0.1553 -0.00000
354 0.3570 -0.00000
355 0.3592 -0.00000
356 0.3607 -0.00000
357 0.3845 -0.00000
358 0.3849 -0.00000
359 0.3866 -0.00000
360 0.4437 -0.00000
361 0.7143 -0.00000
362 0.7272 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71947
E6 (eV) : -19.9436
E8 (eV) : -17.7758
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389294.43709388710.54059************ -355.57863 -199.57486 -37.37107
Hartree399552.75899399109.86420************ -259.39084 -169.26987 14.38675
E(xc) -2990.93268 -2991.30190 -3009.40959 -0.39593 -0.24880 -0.25989
Local ************************806967.47144 598.87727 364.60042 15.43802
n-local 308.92110 302.55044 240.30324 2.12909 2.59279 0.36258
augment 3336.03497 3338.26806 3449.77128 0.18110 -0.89234 -0.41679
Kinetic 9862.71820 9876.46454 10144.25658 13.06772 3.40878 8.62906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69093 -39.62399 -26.75852 0.02435 0.01699 -0.01966
-------------------------------------------------------------------------------------
Total -66.63479 -65.31186 -3.08649 -1.08586 0.63311 0.74899
in kB -34.52062 -33.83527 -1.59898 -0.56254 0.32799 0.38802
external pressure = -23.32 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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.751E+00 -.339E-01 0.287E+04 0.735E+00 0.599E-01 -.287E+04 0.166E-01 -.281E-01 -.103E+01 0.229E-03 0.305E-03 -.249E-02
0.277E+00 -.753E+00 0.287E+04 -.267E+00 0.744E+00 -.287E+04 -.861E-02 0.767E-02 -.100E+01 0.372E-03 0.505E-04 -.250E-02
-.115E+00 -.863E+00 0.288E+04 0.140E+00 0.875E+00 -.287E+04 -.235E-01 -.118E-01 -.103E+01 0.236E-03 0.157E-03 -.275E-02
0.114E+01 -.197E+01 0.287E+04 -.114E+01 0.197E+01 -.287E+04 -.726E-02 -.154E-02 -.103E+01 0.936E-04 0.371E-04 -.269E-02
0.976E+00 0.160E+01 0.287E+04 -.986E+00 -.158E+01 -.287E+04 0.115E-01 -.256E-01 -.104E+01 0.106E-03 0.239E-03 -.253E-02
0.575E+00 0.132E+01 0.287E+04 -.565E+00 -.130E+01 -.287E+04 -.890E-02 -.220E-01 -.108E+01 -.229E-04 -.357E-04 -.274E-02
-.910E+00 0.233E+01 0.287E+04 0.917E+00 -.229E+01 -.287E+04 -.563E-02 -.329E-01 -.105E+01 0.134E-03 0.962E-04 -.277E-02
0.168E+01 0.843E+00 0.287E+04 -.167E+01 -.836E+00 -.287E+04 -.125E-01 -.620E-02 -.104E+01 0.263E-03 -.337E-04 -.252E-02
-.338E-01 -.210E+01 0.287E+04 0.375E-01 0.210E+01 -.287E+04 -.103E-02 -.313E-02 -.102E+01 -.342E-03 -.118E-03 -.255E-02
0.145E+00 -.146E+01 0.288E+04 -.170E+00 0.147E+01 -.287E+04 0.285E-01 -.151E-01 -.102E+01 -.181E-03 0.167E-03 -.236E-02
-.146E+01 -.811E+00 0.287E+04 0.145E+01 0.804E+00 -.287E+04 0.204E-01 0.645E-02 -.100E+01 -.126E-03 -.101E-03 -.234E-02
0.598E+00 -.203E+01 0.288E+04 -.591E+00 0.204E+01 -.288E+04 -.350E-02 -.141E-01 -.102E+01 -.283E-03 -.289E-06 -.262E-02
-.163E+01 0.154E+01 0.287E+04 0.162E+01 -.154E+01 -.287E+04 0.431E-02 -.990E-03 -.107E+01 -.220E-03 -.311E-03 -.263E-02
-.871E+00 0.160E+01 0.288E+04 0.884E+00 -.157E+01 -.288E+04 -.116E-01 -.253E-01 -.104E+01 -.166E-03 -.156E-03 -.269E-02
-.636E+00 0.122E+01 0.287E+04 0.636E+00 -.123E+01 -.287E+04 0.633E-03 0.845E-02 -.992E+00 -.203E-04 -.296E-03 -.246E-02
0.933E+00 0.838E+00 0.288E+04 -.940E+00 -.819E+00 -.288E+04 0.799E-02 -.210E-01 -.103E+01 -.735E-04 -.154E-05 -.247E-02
0.415E+00 -.202E+01 0.106E+04 -.420E+00 0.203E+01 -.106E+04 0.690E-02 -.128E-01 -.374E+00 0.840E-04 0.201E-03 -.863E-02
-.197E+01 0.429E+00 0.107E+04 0.197E+01 -.408E+00 -.107E+04 -.242E-02 -.232E-01 -.424E+00 0.437E-03 0.414E-03 -.876E-02
-.267E+01 -.258E+01 0.107E+04 0.267E+01 0.262E+01 -.107E+04 -.808E-03 -.360E-01 -.369E+00 0.582E-03 0.332E-03 -.879E-02
0.410E+01 0.671E+00 0.107E+04 -.409E+01 -.638E+00 -.107E+04 -.137E-01 -.348E-01 -.337E+00 -.332E-04 0.253E-03 -.860E-02
-.238E+00 0.156E+01 0.106E+04 0.234E+00 -.156E+01 -.106E+04 0.371E-02 0.719E-02 -.390E+00 0.184E-03 -.156E-03 -.873E-02
0.313E+01 0.419E+01 0.107E+04 -.309E+01 -.419E+01 -.107E+04 -.453E-01 -.107E-02 -.400E+00 0.774E-04 -.119E-03 -.870E-02
0.520E+00 -.155E+01 0.107E+04 -.501E+00 0.157E+01 -.107E+04 -.206E-01 -.182E-01 -.355E+00 0.454E-03 0.145E-03 -.878E-02
0.154E+01 0.236E+01 0.106E+04 -.147E+01 -.236E+01 -.106E+04 -.713E-01 -.556E-02 -.440E+00 0.342E-03 0.155E-03 -.876E-02
-.385E+01 0.406E+00 0.108E+04 0.383E+01 -.362E+00 -.108E+04 0.253E-01 -.461E-01 -.397E+00 0.186E-04 0.439E-04 -.880E-02
-.565E+00 -.585E+01 0.107E+04 0.572E+00 0.585E+01 -.107E+04 -.600E-02 0.539E-04 -.353E+00 -.112E-03 0.714E-04 -.877E-02
0.164E+01 0.692E+00 0.108E+04 -.165E+01 -.693E+00 -.108E+04 0.787E-04 -.378E-03 -.326E+00 -.422E-03 -.978E-04 -.869E-02
0.272E+01 -.531E+01 0.107E+04 -.272E+01 0.531E+01 -.107E+04 0.487E-02 0.713E-02 -.357E+00 -.555E-03 -.269E-04 -.868E-02
-.307E+01 0.380E+01 0.106E+04 0.306E+01 -.380E+01 -.106E+04 0.926E-02 -.135E-02 -.409E+00 -.629E-04 -.183E-03 -.890E-02
-.321E+00 0.650E+00 0.106E+04 0.306E+00 -.670E+00 -.106E+04 0.174E-01 0.203E-01 -.427E+00 -.451E-03 -.439E-03 -.876E-02
-.114E+01 0.551E+01 0.107E+04 0.109E+01 -.551E+01 -.107E+04 0.475E-01 0.529E-02 -.411E+00 -.357E-03 -.468E-03 -.880E-02
0.154E+00 -.278E+01 0.105E+04 -.149E+00 0.268E+01 -.105E+04 -.538E-02 0.937E-01 -.507E+00 -.188E-03 -.133E-03 -.886E-02
0.961E+01 0.174E+02 -.742E+03 -.959E+01 -.175E+02 0.742E+03 -.309E-01 0.556E-02 0.318E+00 -.257E-03 -.191E-03 -.882E-02
0.154E+02 -.537E+01 -.735E+03 -.155E+02 0.537E+01 0.735E+03 0.102E-01 -.227E-02 0.368E+00 -.358E-03 0.943E-04 -.885E-02
0.103E+02 0.963E+01 -.766E+03 -.104E+02 -.962E+01 0.766E+03 0.337E-01 -.106E-01 0.375E+00 0.153E-03 0.183E-03 -.884E-02
0.256E+01 -.346E+01 -.764E+03 -.259E+01 0.343E+01 0.764E+03 0.270E-01 0.302E-01 0.418E+00 0.198E-03 0.377E-03 -.886E-02
0.253E+01 0.142E+02 -.778E+03 -.251E+01 -.143E+02 0.778E+03 -.229E-01 0.114E-01 0.373E+00 -.252E-03 -.471E-03 -.886E-02
-.392E+01 -.543E+01 -.780E+03 0.391E+01 0.542E+01 0.780E+03 0.246E-02 0.685E-02 0.402E+00 0.401E-03 0.111E-03 -.886E-02
0.309E+01 0.621E+01 -.781E+03 -.309E+01 -.624E+01 0.781E+03 0.170E-02 0.271E-01 0.386E+00 0.309E-03 -.604E-04 -.886E-02
0.688E+01 -.607E+01 -.774E+03 -.687E+01 0.613E+01 0.774E+03 -.162E-01 -.608E-01 0.394E+00 -.395E-03 -.163E-03 -.893E-02
-.162E+02 -.734E+01 -.746E+03 0.162E+02 0.732E+01 0.745E+03 -.102E-01 0.230E-01 0.427E+00 0.412E-03 0.293E-03 -.866E-02
-.941E+01 0.144E+02 -.742E+03 0.950E+01 -.144E+02 0.741E+03 -.869E-01 0.904E-02 0.440E+00 -.205E-03 -.138E-03 -.863E-02
-.241E+01 -.902E+01 -.720E+03 0.240E+01 0.904E+01 0.720E+03 0.148E-01 -.184E-01 0.295E+00 -.251E-03 0.489E-05 -.864E-02
-.981E+01 0.573E+01 -.772E+03 0.979E+01 -.579E+01 0.771E+03 0.714E-02 0.670E-01 0.406E+00 0.310E-03 0.277E-03 -.865E-02
-.650E+01 -.158E+02 -.755E+03 0.650E+01 0.159E+02 0.755E+03 0.271E-02 -.695E-01 0.444E+00 0.353E-03 0.155E-03 -.872E-02
-.165E+01 -.174E+01 -.786E+03 0.163E+01 0.174E+01 0.785E+03 0.216E-01 -.221E-02 0.381E+00 0.282E-03 0.561E-04 -.874E-02
0.388E+01 -.196E+02 -.774E+03 -.388E+01 0.195E+02 0.774E+03 0.935E-03 0.101E+00 0.209E+00 -.357E-03 -.173E-03 -.868E-02
-.387E+01 0.627E+01 -.783E+03 0.389E+01 -.626E+01 0.783E+03 -.154E-01 -.821E-02 0.378E+00 -.340E-03 -.361E-03 -.875E-02
0.110E+02 0.587E+02 -.242E+04 -.110E+02 -.592E+02 0.242E+04 -.495E-01 0.515E+00 0.148E+01 -.130E-03 -.285E-04 -.249E-02
0.276E+02 0.601E+02 -.260E+04 -.276E+02 -.603E+02 0.260E+04 -.264E-01 0.152E+00 0.988E+00 -.214E-05 -.173E-03 -.262E-02
0.704E+02 0.557E+02 -.250E+04 -.708E+02 -.566E+02 0.250E+04 0.444E+00 0.831E+00 0.219E+01 -.682E-04 0.571E-04 -.272E-02
-.120E+02 0.671E+02 -.258E+04 0.120E+02 -.672E+02 0.258E+04 -.277E-01 0.369E-01 0.886E+00 -.231E-03 -.155E-03 -.242E-02
0.237E+02 -.833E+02 -.246E+04 -.234E+02 0.841E+02 0.246E+04 -.338E+00 -.812E+00 0.233E+01 -.177E-03 -.454E-04 -.254E-02
0.116E+02 -.246E+02 -.262E+04 -.117E+02 0.247E+02 0.262E+04 0.600E-01 -.833E-01 0.895E+00 -.253E-03 -.226E-03 -.256E-02
0.525E+02 -.266E+02 -.257E+04 -.529E+02 0.268E+02 0.257E+04 0.389E+00 -.232E+00 0.120E+01 -.123E-03 0.692E-04 -.291E-02
0.876E+01 0.838E+01 -.264E+04 -.879E+01 -.833E+01 0.264E+04 0.215E-01 -.466E-01 0.978E+00 -.925E-04 -.115E-03 -.281E-02
0.124E+02 0.170E+02 -.264E+04 -.125E+02 -.171E+02 0.264E+04 0.393E-01 0.109E+00 0.982E+00 0.203E-03 0.546E-04 -.257E-02
-.186E+01 0.125E+02 -.262E+04 0.175E+01 -.125E+02 0.261E+04 0.102E+00 0.141E-01 0.991E+00 0.954E-04 0.235E-03 -.259E-02
-.285E+02 0.186E+02 -.263E+04 0.285E+02 -.186E+02 0.263E+04 0.236E-01 0.212E-01 0.955E+00 0.302E-04 0.708E-04 -.236E-02
-.800E+02 0.233E+02 -.252E+04 0.801E+02 -.234E+02 0.252E+04 -.820E-01 0.924E-01 0.552E+00 0.103E-03 0.132E-03 -.235E-02
-.134E+02 -.238E+02 -.263E+04 0.134E+02 0.238E+02 0.263E+04 -.304E-01 -.443E-01 0.964E+00 0.293E-03 0.298E-04 -.267E-02
-.454E+02 -.831E+02 -.247E+04 0.459E+02 0.831E+02 0.247E+04 -.401E+00 0.592E-02 0.248E+00 0.876E-04 0.373E-04 -.259E-02
-.664E+01 -.537E+02 -.262E+04 0.671E+01 0.539E+02 0.262E+04 -.618E-01 -.132E+00 0.967E+00 0.546E-04 -.758E-04 -.244E-02
-.371E+02 -.287E+02 -.261E+04 0.371E+02 0.288E+02 0.261E+04 -.378E-01 -.300E-01 0.931E+00 0.213E-03 0.145E-03 -.269E-02
-.178E+02 0.187E+02 -.213E+03 0.168E+02 -.174E+02 0.205E+03 0.115E+01 -.242E+01 0.718E+01 -.373E-05 -.594E-05 0.267E-03
-.592E+02 -.334E+02 -.257E+03 0.625E+02 0.349E+02 0.254E+03 -.362E+01 -.150E+01 0.422E+01 0.312E-05 -.128E-04 0.251E-03
-.290E+02 0.323E+02 -.319E+03 0.357E+02 -.357E+02 0.322E+03 -.666E+01 0.352E+01 -.310E+01 0.308E-04 -.187E-04 0.273E-03
0.239E+02 -.906E+02 -.335E+03 -.245E+02 0.983E+02 0.338E+03 0.507E+00 -.768E+01 -.311E+01 0.514E-05 0.178E-04 0.262E-03
-.307E+02 -.147E+03 -.167E+04 0.357E+01 0.149E+03 0.166E+04 0.270E+02 -.325E+00 0.141E+01 -.162E-04 -.363E-04 0.159E-02
0.170E+03 -.486E+01 -.182E+04 -.199E+03 -.163E+02 0.179E+04 0.295E+02 0.212E+02 0.250E+02 0.374E-04 -.505E-04 0.156E-02
-.194E+03 0.273E+03 -.167E+04 0.214E+03 -.311E+03 0.169E+04 -.198E+02 0.377E+02 -.165E+02 -.366E-04 -.230E-04 0.153E-02
0.261E+03 0.433E+02 -.167E+04 -.310E+03 -.507E+02 0.168E+04 0.492E+02 0.720E+01 -.118E+02 -.358E-04 -.573E-04 0.158E-02
-.192E+03 -.139E+03 -.174E+04 0.195E+03 0.149E+03 0.176E+04 -.262E+01 -.870E+01 -.150E+02 -.121E-04 -.486E-04 0.155E-02
-----------------------------------------------------------------------------------------------
-.745E+02 -.494E+02 0.113E+02 -.483E-12 -.426E-12 -.136E-11 0.745E+02 0.494E+02 -.110E+02 -.256E-04 -.238E-03 -.354E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00200 6.36549 0.01858 0.001304 -0.001684 -0.007688
9.61875 8.76648 0.01622 0.001987 -0.001569 -0.004506
8.23235 6.36659 0.01737 0.001628 -0.000393 -0.008355
6.84464 8.76671 0.02561 0.001331 -0.001745 -0.004612
12.38736 3.96438 0.01993 0.001294 -0.000235 -0.004466
11.00378 1.56237 0.03041 0.001146 0.000350 -0.003014
9.61785 3.96421 0.02071 0.001539 -0.000355 -0.007173
2.68868 1.56526 0.01965 0.002269 0.001182 -0.008061
15.16058 8.76620 0.03130 0.002283 -0.000984 -0.003066
13.77249 6.36718 0.01623 0.003071 -0.001049 -0.003770
12.38758 8.76588 0.02354 0.002068 -0.000648 -0.003216
5.45939 6.36628 0.01513 0.002365 0.000131 -0.006703
8.23112 1.56265 0.02592 0.002055 -0.000304 -0.005648
6.84677 3.96372 0.01880 0.001886 -0.000180 -0.010632
5.45995 1.56286 0.02372 0.000369 -0.000881 -0.009459
4.07342 3.96412 0.01390 0.001083 -0.001301 -0.010039
12.38788 7.16074 2.31611 0.002183 -0.000324 -0.007459
11.00305 4.75748 2.31550 0.001397 -0.001388 -0.010764
9.61811 7.16398 2.31209 -0.000214 -0.000223 -0.007424
13.77443 4.76006 2.30660 0.000450 -0.000679 -0.007581
11.00324 9.56107 2.32234 0.000675 0.001422 -0.007109
4.07603 2.36106 2.31578 -0.002960 -0.001532 -0.011554
8.23383 9.56541 2.31334 -0.001331 0.004446 -0.014140
12.39240 2.35766 2.32086 -0.003473 0.000035 -0.007232
8.23103 4.76044 2.31055 -0.002076 -0.001564 -0.007891
6.84358 7.16070 2.31347 0.000503 -0.000067 -0.004514
5.45834 4.75941 2.30501 -0.003778 -0.001062 -0.016251
15.16065 7.15884 2.31670 0.001201 0.000413 -0.003276
9.61875 2.35611 2.32105 -0.000419 0.002084 -0.006201
13.77369 9.56036 2.32580 0.001557 0.000046 -0.006152
6.84534 2.35880 2.31883 0.000222 -0.000676 -0.012228
16.54717 9.55442 2.33409 -0.000293 -0.000691 -0.005788
5.45991 3.15152 4.56729 -0.003449 -0.002340 -0.014779
4.06880 5.55282 4.55386 -0.000781 -0.000364 -0.001426
2.68250 3.15207 4.57072 -0.006558 -0.000527 -0.013008
12.38358 5.55076 4.56592 -0.001165 0.001524 -0.007690
6.84647 0.75619 4.58418 -0.000197 0.000567 -0.010015
11.00224 7.95646 4.57786 -0.001360 -0.002966 -0.009274
4.07233 0.75760 4.57906 -0.001430 -0.002835 -0.011699
13.77340 7.96124 4.57594 -0.000580 -0.000394 -0.005422
9.62013 5.55271 4.56379 -0.012769 0.003543 0.011301
8.23877 3.15141 4.56879 0.002694 0.003222 -0.004636
6.84360 5.55478 4.55623 0.001650 0.007040 0.011738
11.00321 3.14765 4.57777 -0.010981 0.006953 0.004619
8.23083 7.96897 4.56078 0.000231 -0.020660 0.017025
1.29914 0.75403 4.58365 -0.002082 -0.001405 -0.011060
5.45883 7.94846 4.59160 -0.000129 -0.004865 0.000930
9.61796 0.75221 4.58864 0.000047 -0.000294 -0.007014
6.84697 3.93524 6.83798 -0.004046 -0.001607 -0.018492
5.45614 1.54331 6.88086 0.001996 0.000772 -0.011881
4.05319 3.93525 6.83561 -0.000051 -0.007303 -0.013717
8.23057 1.54786 6.88681 -0.000358 -0.000999 -0.020346
5.45228 6.34428 6.85491 0.000834 -0.010497 0.013282
15.15288 8.75358 6.88960 -0.002574 -0.001331 -0.008019
13.75183 6.35766 6.84025 -0.002015 -0.003651 -0.005197
12.38329 8.75523 6.88310 -0.000618 -0.001803 -0.009182
2.67935 1.54379 6.88049 -0.001774 -0.001191 -0.013349
12.37735 3.94899 6.87358 -0.004551 -0.001429 -0.009962
10.99781 1.54897 6.88748 -0.007346 0.007180 -0.010536
9.61896 3.94807 6.87751 -0.002621 0.013784 -0.015259
9.61552 8.75563 6.87616 -0.009197 -0.009951 -0.015620
8.24373 6.36592 6.82895 -0.002101 -0.042808 0.094960
6.84580 8.75477 6.88126 0.004094 -0.014045 -0.016046
11.00006 6.35280 6.87394 -0.007185 -0.003570 -0.002336
8.34153 3.61870 9.71939 0.220646 -1.080840 -0.694025
8.29792 5.40916 8.82046 -0.259479 -0.041239 1.157081
5.54175 4.89467 9.60407 0.077025 0.096446 0.009381
4.69385 6.19447 9.59614 -0.082996 0.049909 0.115296
7.61764 5.13526 9.56693 -0.180452 0.842405 -0.153531
4.73169 5.29657 9.22027 -0.055700 0.088528 0.027979
8.50337 3.28588 10.64141 0.195796 -0.377925 0.707601
6.40174 4.39114 11.55120 0.054523 -0.183418 0.266125
7.80781 4.60534 11.26815 0.083685 0.707810 -1.087823
-----------------------------------------------------------------------------------
total drift: -0.000302 -0.000068 -0.002966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3166708113 eV
energy without entropy= -454.3152893826 energy(sigma->0) = -454.31621034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.373 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
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 0.217 7.208 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.226 7.212 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.146 0.739 0.397 2.282
66 1.076 0.606 0.294 1.977
67 1.155 0.645 0.350 2.150
68 1.179 0.629 0.353 2.160
69 0.152 0.628 0.000 0.780
70 0.147 0.639 0.000 0.787
71 0.151 0.633 0.000 0.785
72 0.154 0.625 0.000 0.780
73 0.526 0.672 0.093 1.291
--------------------------------------------------
tot 29.37 21.43 462.33 513.14
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): 5976.979
User time (sec): 4893.769
System time (sec): 1083.210
Elapsed time (sec): 5980.570
Maximum memory used (kb): 217480.
Average memory used (kb): N/A
Minor page faults: 211663
Major page faults: 0
Voluntary context switches: 3589