iterations/neb2_max2_image05_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 01:22:13
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 7 2.77 11 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 6 2.77 8 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 6 2.77 2 2.77 5 2.77 4 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 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 2.77 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 2.77 27 2.79 20 2.79
22 2.80
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 29 2.77 20 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 17 2.77 41 2.77 38 2.77 23 2.77 26 2.77 25 2.77
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 31 2.77 30 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 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 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 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 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 2.77
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 25 2.77 31 2.77
33 2.77 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 2.76 44 2.76 30 2.77 18 2.77 24 2.77 31 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 48 2.77 29 2.77 21 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 23 2.77 30 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 27 2.77 34 2.78 49 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 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 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 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.77 62 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 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 2.76 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 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 24 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.81 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 0.078 0.158- 32 2.76 45 2.76 44 2.77 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 2.76 34 2.77 32 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.79 54 2.80
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 42 2.78 33 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 56 2.76 61 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 2.78 54 2.78 49 2.78 63 2.79 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 2.80
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- 52 2.77 58 2.77 60 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 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.81 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 2.28 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 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 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81
36 2.81
65 0.573 0.366 0.333- 71 1.01 73 2.00 66 2.01
66 0.468 0.558 0.306- 69 1.01 65 2.01 62 2.28
67 0.244 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.331- 70 0.97 67 1.55
69 0.412 0.548 0.331- 66 1.01
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.597 0.342 0.366- 65 1.01
72 0.349 0.457 0.397-
73 0.462 0.484 0.386- 65 2.00
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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660854580 0.662962330 0.000643810
0.411051610 0.913038490 0.000563250
0.410992150 0.663075610 0.000607540
0.160842380 0.913056000 0.000891910
0.910841510 0.412891120 0.000691090
0.911137140 0.162726370 0.001046770
0.661056910 0.412877980 0.000721370
0.161002710 0.163003540 0.000660480
0.910932120 0.913004510 0.001090230
0.910661850 0.663142550 0.000564660
0.660825590 0.912975880 0.000816150
0.160899530 0.663047280 0.000529610
0.661038220 0.162760820 0.000895520
0.411146090 0.412828180 0.000657550
0.411079650 0.162772040 0.000808730
0.160975140 0.412865620 0.000478440
0.744443960 0.745780550 0.079719570
0.744665150 0.495484130 0.079720330
0.494434210 0.746119640 0.079595820
0.994524780 0.495749910 0.079392470
0.494547620 0.995776180 0.079935860
0.244662110 0.245870520 0.079688540
0.244558720 0.996181060 0.079645730
0.994980950 0.245515910 0.079878890
0.494487360 0.495816340 0.079560360
0.244374210 0.745780000 0.079658030
0.244479360 0.495698470 0.079355820
0.994661100 0.745580680 0.079757300
0.744896930 0.245381530 0.079900550
0.744487000 0.995702570 0.080059340
0.494580980 0.245659670 0.079813480
0.994977010 0.995051300 0.080351520
0.328360250 0.328213190 0.157199060
0.077849230 0.578301720 0.156761510
0.077766580 0.328263640 0.157304010
0.827881340 0.578093090 0.157157720
0.578147880 0.078757610 0.157780860
0.578037050 0.828625080 0.157571920
0.327856400 0.078857960 0.157608290
0.827727910 0.829140460 0.157509280
0.578489860 0.578278210 0.157151990
0.579013240 0.328223280 0.157297710
0.327998880 0.578504560 0.156900890
0.828419680 0.327866180 0.157608170
0.327493180 0.829775390 0.157054570
0.077912400 0.078474920 0.157770390
0.078496280 0.827719140 0.158098230
0.828345840 0.078314080 0.157944070
0.412775050 0.409782050 0.235453460
0.411766390 0.160728660 0.236824970
0.160726420 0.409704530 0.235248960
0.661752140 0.161191440 0.237059530
0.161486090 0.660546770 0.236076060
0.910886830 0.911656180 0.237143270
0.909282440 0.662090580 0.235432850
0.660985170 0.911833870 0.236908320
0.161276170 0.160724820 0.236813180
0.910698330 0.411241700 0.236583890
0.911255060 0.161325590 0.237064720
0.661796880 0.411263810 0.236915420
0.411353950 0.911779620 0.236680430
0.412122720 0.662737860 0.235202770
0.161620170 0.911691350 0.236862790
0.661305250 0.661585080 0.236616480
0.573368080 0.365879250 0.332572610
0.468010650 0.558190860 0.305636970
0.244238000 0.509981600 0.330848510
0.100538820 0.645490390 0.330504660
0.411700610 0.548187640 0.331222610
0.150944610 0.552552980 0.317158660
0.596504170 0.341773380 0.366061880
0.348894440 0.457269800 0.396960230
0.461980990 0.483524390 0.385508750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085458 0.66296233 0.00064381
0.41105161 0.91303849 0.00056325
0.41099215 0.66307561 0.00060754
0.16084238 0.91305600 0.00089191
0.91084151 0.41289112 0.00069109
0.91113714 0.16272637 0.00104677
0.66105691 0.41287798 0.00072137
0.16100271 0.16300354 0.00066048
0.91093212 0.91300451 0.00109023
0.91066185 0.66314255 0.00056466
0.66082559 0.91297588 0.00081615
0.16089953 0.66304728 0.00052961
0.66103822 0.16276082 0.00089552
0.41114609 0.41282818 0.00065755
0.41107965 0.16277204 0.00080873
0.16097514 0.41286562 0.00047844
0.74444396 0.74578055 0.07971957
0.74466515 0.49548413 0.07972033
0.49443421 0.74611964 0.07959582
0.99452478 0.49574991 0.07939247
0.49454762 0.99577618 0.07993586
0.24466211 0.24587052 0.07968854
0.24455872 0.99618106 0.07964573
0.99498095 0.24551591 0.07987889
0.49448736 0.49581634 0.07956036
0.24437421 0.74578000 0.07965803
0.24447936 0.49569847 0.07935582
0.99466110 0.74558068 0.07975730
0.74489693 0.24538153 0.07990055
0.74448700 0.99570257 0.08005934
0.49458098 0.24565967 0.07981348
0.99497701 0.99505130 0.08035152
0.32836025 0.32821319 0.15719906
0.07784923 0.57830172 0.15676151
0.07776658 0.32826364 0.15730401
0.82788134 0.57809309 0.15715772
0.57814788 0.07875761 0.15778086
0.57803705 0.82862508 0.15757192
0.32785640 0.07885796 0.15760829
0.82772791 0.82914046 0.15750928
0.57848986 0.57827821 0.15715199
0.57901324 0.32822328 0.15729771
0.32799888 0.57850456 0.15690089
0.82841968 0.32786618 0.15760817
0.32749318 0.82977539 0.15705457
0.07791240 0.07847492 0.15777039
0.07849628 0.82771914 0.15809823
0.82834584 0.07831408 0.15794407
0.41277505 0.40978205 0.23545346
0.41176639 0.16072866 0.23682497
0.16072642 0.40970453 0.23524896
0.66175214 0.16119144 0.23705953
0.16148609 0.66054677 0.23607606
0.91088683 0.91165618 0.23714327
0.90928244 0.66209058 0.23543285
0.66098517 0.91183387 0.23690832
0.16127617 0.16072482 0.23681318
0.91069833 0.41124170 0.23658389
0.91125506 0.16132559 0.23706472
0.66179688 0.41126381 0.23691542
0.41135395 0.91177962 0.23668043
0.41212272 0.66273786 0.23520277
0.16162017 0.91169135 0.23686279
0.66130525 0.66158508 0.23661648
0.57336808 0.36587925 0.33257261
0.46801065 0.55819086 0.30563697
0.24423800 0.50998160 0.33084851
0.10053882 0.64549039 0.33050466
0.41170061 0.54818764 0.33122261
0.15094461 0.55255298 0.31715866
0.59650417 0.34177338 0.36606188
0.34889444 0.45726980 0.39696023
0.46198099 0.48352439 0.38550875
position of ions in cartesian coordinates (Angst):
11.00192577 6.36545686 0.01870423
9.61866996 8.76657218 0.01636377
8.23235425 6.36654452 0.01765050
6.84472260 8.76674030 0.02591214
12.38724857 3.96438906 0.02007783
11.00375065 1.56242314 0.03041119
9.61783914 3.96426290 0.02095754
2.68862258 1.56508440 0.01918854
15.16060625 8.76624592 0.03167381
13.77251275 6.36718725 0.01640474
12.38754174 8.76597103 0.02371113
5.45944562 6.36627251 0.01538645
8.23112019 1.56275392 0.02601702
6.84682709 3.96378474 0.01910341
5.45991701 1.56286165 0.02349556
4.07341462 3.96414423 0.01389984
12.38777136 7.16063900 2.31604582
11.00271822 4.75740885 2.31606790
9.61781828 7.16389479 2.31245058
13.77436000 4.75996074 2.30654277
11.00303395 9.56098111 2.32232956
4.07551476 2.36073472 2.31514432
8.23367673 9.56486858 2.31390059
12.39225809 2.35732991 2.32067445
8.23086396 4.76059857 2.31142038
6.84354557 7.16063372 2.31425793
5.45839714 4.75946684 2.30547800
15.16079551 7.15871994 2.31714196
9.61885692 2.35603966 2.32130372
13.77367852 9.56027434 2.32591695
6.84517116 2.35871023 2.31877413
16.54722564 9.55402115 2.33440549
5.45992997 3.15135085 4.56701190
4.06889265 5.55258494 4.55430002
2.68190297 3.15183525 4.57006095
12.38326626 5.55058177 4.56581088
6.84645586 0.75619405 4.58391460
11.00207921 7.95607376 4.57784439
4.07205583 0.75715756 4.57890102
13.77323350 7.96102220 4.57602454
9.61931435 5.55235921 4.56564441
8.23895025 3.15144773 4.56987792
6.84340095 5.55453252 4.55834935
11.00211466 3.14801902 4.57889754
8.23070135 7.96711850 4.56281412
1.29882862 0.75347979 4.58361042
5.45869919 7.94737534 4.59313496
9.61791665 0.75193548 4.58865624
6.84800114 3.93453722 6.84049100
5.45620345 1.54324206 6.88033667
4.05313374 3.93379290 6.83454978
8.23033557 1.54768546 6.88715121
5.45208730 6.34226377 6.85857903
15.15262972 8.75329988 6.88958405
13.75138783 6.35708672 6.83989223
12.38298031 8.75500598 6.88275819
2.67902243 1.54320519 6.87999414
12.37651767 3.94855210 6.87333272
10.99729286 1.54897350 6.88730199
9.61709504 3.94876439 6.88296446
9.61504349 8.75448509 6.87613744
8.24301646 6.36330160 6.83320785
6.84578102 8.75363756 6.88143543
10.99928759 6.35223314 6.87427953
8.38510688 3.51300289 9.66203659
8.28308932 5.35948979 8.87949127
5.53489901 4.89660683 9.61194732
4.69290681 6.19769939 9.60195765
7.60333327 5.26344351 9.62281583
4.73655691 5.30535748 9.21422415
8.50798471 3.28154950 10.63498067
6.40300920 4.39049257 11.53265227
7.80232932 4.64257697 11.19995915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226118E+04 (-0.2538893E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14359.309888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848929
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404327.19478316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94123211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00213041
eigenvalues EBANDS = 2472.86262443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.11820988 eV
energy without entropy = 4226.12034029 energy(sigma->0) = 4226.11892001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330580E+04 (-0.3928538E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14359.309888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848929
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404327.19478316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94123211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00131910
eigenvalues EBANDS = -1857.72116703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.46213208 eV
energy without entropy = -104.46345117 energy(sigma->0) = -104.46257178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3218629E+03 (-0.3015722E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14359.309888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848929
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404327.19478316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94123211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00676633
eigenvalues EBANDS = -2179.58952802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.32504583 eV
energy without entropy = -426.33181216 energy(sigma->0) = -426.32730127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8494275E+01 (-0.8390069E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14359.309888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848929
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404327.19478316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94123211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00999056
eigenvalues EBANDS = -2188.08702719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81932076 eV
energy without entropy = -434.82931133 energy(sigma->0) = -434.82265095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3006947E+00 (-0.2997896E+00)
number of electron 674.0000010 magnetization 69.7822537
augmentation part 188.7086643 magnetization 54.6678221
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14359.309888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99065E+01 rms(broyden)= 0.99061E+01
rms(prec ) = 0.99747E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848929
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404327.19478316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94123211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004029
eigenvalues EBANDS = -2188.38777164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12001549 eV
energy without entropy = -435.13005578 energy(sigma->0) = -435.12336225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5729841E+02 (-0.1147821E+02)
number of electron 674.0000010 magnetization 66.5538620
augmentation part 198.5281676 magnetization 47.9274480
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.137763 electrons x Angstroem
Tr[quadrupol] -14349.988514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction 1.183065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67949E+01 rms(broyden)= 0.67947E+01
rms(prec ) = 0.70084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83483352
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403596.50714102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43997580
PAW double counting = 52034.22730367 -50325.38990991
entropy T*S EENTRO = 0.00160973
eigenvalues EBANDS = -2781.42912709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.82160139 eV
energy without entropy = -377.82321112 energy(sigma->0) = -377.82213797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.1450709E+03 (-0.1811173E+02)
number of electron 674.0000010 magnetization 63.6984995
augmentation part 193.5495373 magnetization 52.5404355
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.183409 electrons x Angstroem
Tr[quadrupol] -14370.054645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139469 eV
added-field ion interaction -51.322894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94609E+01 rms(broyden)= 0.94607E+01
rms(prec ) = 0.10971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
1.3748 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.18996031
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -404376.13299006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45788570
PAW double counting = 57021.26556266 -55357.43697737
entropy T*S EENTRO = -0.00959155
eigenvalues EBANDS = -2035.22719388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.89249026 eV
energy without entropy = -522.88289872 energy(sigma->0) = -522.88929308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.7367307E+02 (-0.8228511E+01)
number of electron 674.0000010 magnetization 62.3043394
augmentation part 199.6065188 magnetization 48.8464519
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.284965 electrons x Angstroem
Tr[quadrupol] -14364.142167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152745 eV
added-field ion interaction 74.162567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66916E+01 rms(broyden)= 0.66910E+01
rms(prec ) = 0.84536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
1.6474 0.4908 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.66214508
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403849.08882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.12384220
PAW double counting = 60036.54386070 -58406.37472657
entropy T*S EENTRO = -0.00828225
eigenvalues EBANDS = -2585.07828763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.21942168 eV
energy without entropy = -449.21113943 energy(sigma->0) = -449.21666093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.1785503E+01 (-0.4244722E+01)
number of electron 674.0000010 magnetization 60.1940355
augmentation part 200.1840488 magnetization 48.1978341
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.122596 electrons x Angstroem
Tr[quadrupol] -14352.707026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131808 eV
added-field ion interaction -56.226484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67767E+01 rms(broyden)= 0.67762E+01
rms(prec ) = 0.94628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
2.0405 0.7126 0.3009 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.29403057
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403663.65438042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.60821024
PAW double counting = 60907.28389173 -59285.99273389
entropy T*S EENTRO = -0.00851032
eigenvalues EBANDS = -2629.96528074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.43391891 eV
energy without entropy = -447.42540859 energy(sigma->0) = -447.43108213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) : 0.5163055E+02 (-0.4297467E+01)
number of electron 674.0000010 magnetization 58.0701502
augmentation part 201.2559041 magnetization 40.2074458
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.039950 electrons x Angstroem
Tr[quadrupol] -14365.381396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031640 eV
added-field ion interaction 24.444904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43262E+01 rms(broyden)= 0.43258E+01
rms(prec ) = 0.51329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
2.2431 0.7671 0.3661 0.2619 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.06558775
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403891.99761986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76862943
PAW double counting = 61817.99301264 -60204.50071233
entropy T*S EENTRO = 0.00699981
eigenvalues EBANDS = -2423.14011720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.80336583 eV
energy without entropy = -395.81036565 energy(sigma->0) = -395.80569910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9604
total energy-change (2. order) : 0.1840143E+02 (-0.7787500E+00)
number of electron 674.0000010 magnetization 57.0434994
augmentation part 200.9993144 magnetization 41.6624656
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.136900 electrons x Angstroem
Tr[quadrupol] -14365.447490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 2.809490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26311E+01 rms(broyden)= 0.26310E+01
rms(prec ) = 0.29654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.9643 0.8100 0.8100 0.2886 0.2886 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46126504
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403951.87846328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05588408
PAW double counting = 62387.75110519 -60777.52990013
entropy T*S EENTRO = 0.00653751
eigenvalues EBANDS = -2320.26921815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.40193583 eV
energy without entropy = -377.40847334 energy(sigma->0) = -377.40411500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.2012637E+01 (-0.5117371E+00)
number of electron 674.0000010 magnetization 56.0706837
augmentation part 201.0405755 magnetization 40.7723062
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.103553 electrons x Angstroem
Tr[quadrupol] -14363.141570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 0.580313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21006E+01 rms(broyden)= 0.21005E+01
rms(prec ) = 0.24207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.8978 0.8683 0.8683 0.4000 0.2661 0.2661 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23232281
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403911.58992715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36983111
PAW double counting = 61783.73980610 -60165.14025302
entropy T*S EENTRO = -0.00868453
eigenvalues EBANDS = -2365.99324763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38929839 eV
energy without entropy = -375.38061386 energy(sigma->0) = -375.38640355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.1048292E+00 (-0.2123332E+00)
number of electron 674.0000010 magnetization 54.7393790
augmentation part 200.8775733 magnetization 38.6187240
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.036941 electrons x Angstroem
Tr[quadrupol] -14362.605200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.317240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13289E+01 rms(broyden)= 0.13289E+01
rms(prec ) = 0.13998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
1.9705 0.9134 0.9134 0.6391 0.2798 0.2798 0.1085 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33504306
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403904.92116846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41316037
PAW double counting = 61724.04542475 -60103.90382919
entropy T*S EENTRO = -0.00258269
eigenvalues EBANDS = -2371.25137100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28446923 eV
energy without entropy = -375.28188654 energy(sigma->0) = -375.28360833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2552247E+01 (-0.1053048E+00)
number of electron 674.0000010 magnetization 53.1269525
augmentation part 200.8496223 magnetization 36.9005252
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.217851 electrons x Angstroem
Tr[quadrupol] -14362.573834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -2.520817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11385E+01 rms(broyden)= 0.11384E+01
rms(prec ) = 0.12322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.0031 0.9851 0.9851 0.6253 0.1085 0.3116 0.3116 0.2510 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13011799
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403913.72554443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10139625
PAW double counting = 61856.90926245 -60237.57778621
entropy T*S EENTRO = -0.01470835
eigenvalues EBANDS = -2359.66030796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.83671633 eV
energy without entropy = -377.82200798 energy(sigma->0) = -377.83181354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) :-0.4454074E+01 (-0.1057323E+00)
number of electron 674.0000010 magnetization 50.5262197
augmentation part 200.7518045 magnetization 34.2121592
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.230469 electrons x Angstroem
Tr[quadrupol] -14362.762692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001554 eV
added-field ion interaction -3.354468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11145E+01 rms(broyden)= 0.11144E+01
rms(prec ) = 0.12553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.0134 1.1420 1.1420 0.6336 0.6336 0.3993 0.2760 0.2760 0.1085 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29630158
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403930.94972646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47704815
PAW double counting = 61895.60739170 -60275.88753851
entropy T*S EENTRO = 0.00178688
eigenvalues EBANDS = -2343.83690710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29078984 eV
energy without entropy = -382.29257672 energy(sigma->0) = -382.29138546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.5887936E+01 (-0.2397643E+00)
number of electron 674.0000010 magnetization 47.6012758
augmentation part 200.4254049 magnetization 32.0843419
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.037210 electrons x Angstroem
Tr[quadrupol] -14363.443719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -0.541594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96633E+00 rms(broyden)= 0.96630E+00
rms(prec ) = 0.10136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.0257 1.3917 1.3917 0.9497 0.5767 0.5767 0.1085 0.2815 0.2815 0.2321
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11068862
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403963.18046223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.08541588
PAW double counting = 61831.75511059 -60210.16747906
entropy T*S EENTRO = 0.00172094
eigenvalues EBANDS = -2318.78457460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.17872594 eV
energy without entropy = -388.18044688 energy(sigma->0) = -388.17929958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.4969135E+01 (-0.1346691E+00)
number of electron 674.0000010 magnetization 45.9881058
augmentation part 200.2255866 magnetization 31.1349670
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.094674 electrons x Angstroem
Tr[quadrupol] -14363.929155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 1.942912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82434E+00 rms(broyden)= 0.82431E+00
rms(prec ) = 0.88518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.0357 1.4288 1.4288 1.0069 0.5390 0.5390 0.4645 0.1085 0.2791 0.2791
0.2380 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59497302
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403985.44811367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.99685142
PAW double counting = 61773.43425314 -60150.47637882
entropy T*S EENTRO = -0.00245645
eigenvalues EBANDS = -2302.24784334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14786078 eV
energy without entropy = -393.14540433 energy(sigma->0) = -393.14704196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1163642E+01 (-0.3648919E-01)
number of electron 674.0000010 magnetization 43.1627069
augmentation part 200.1749701 magnetization 28.6185465
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.061389 electrons x Angstroem
Tr[quadrupol] -14363.902853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 1.076681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70118E+00 rms(broyden)= 0.70117E+00
rms(prec ) = 0.73045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.0431 2.0431 0.9917 0.9917 0.7766 0.7766 0.5844 0.1085 0.2795 0.2795
0.2814 0.2284 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72889413
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403988.43398510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.44833504
PAW double counting = 61746.46656775 -60123.06739570
entropy T*S EENTRO = -0.00376313
eigenvalues EBANDS = -2299.45100996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.31150304 eV
energy without entropy = -394.30773991 energy(sigma->0) = -394.31024866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.3040291E+01 (-0.7792542E-01)
number of electron 674.0000010 magnetization 41.1661279
augmentation part 200.1618417 magnetization 27.5486898
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.007368 electrons x Angstroem
Tr[quadrupol] -14363.717914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.063278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64787E+00 rms(broyden)= 0.64786E+00
rms(prec ) = 0.68381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
2.2111 2.2111 0.8740 0.8740 0.9221 0.9221 0.5503 0.1085 0.3774 0.2813
0.2813 0.2553 0.2029 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71559936
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403986.81258339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.56002069
PAW double counting = 61662.20652755 -60037.77855996
entropy T*S EENTRO = -0.00779549
eigenvalues EBANDS = -2302.23585623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35179356 eV
energy without entropy = -397.34399807 energy(sigma->0) = -397.34919506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.2093846E+01 (-0.4451948E-01)
number of electron 674.0000010 magnetization 40.4026046
augmentation part 200.1464707 magnetization 27.5812059
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022077 electrons x Angstroem
Tr[quadrupol] -14363.835795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.782417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58923E+00 rms(broyden)= 0.58922E+00
rms(prec ) = 0.61620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.2063 2.2063 0.9488 0.9488 0.8912 0.8912 0.4832 0.4197 0.1085 0.2842
0.2842 0.2582 0.2268 0.2199 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86989191
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403987.35162001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09438046
PAW double counting = 61616.06379054 -59991.10453989
entropy T*S EENTRO = -0.01789918
eigenvalues EBANDS = -2302.00049700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.44563925 eV
energy without entropy = -399.42774007 energy(sigma->0) = -399.43967286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.6862771E+00 (-0.7821922E-02)
number of electron 674.0000010 magnetization 37.6971420
augmentation part 200.1432706 magnetization 25.2328294
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.027483 electrons x Angstroem
Tr[quadrupol] -14363.963452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.302017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56482E+00 rms(broyden)= 0.56482E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.3561 2.1893 1.1683 1.1683 1.0040 1.0040 0.5522 0.5522 0.5750 0.1085
0.2803 0.2803 0.3103 0.2471 0.2021 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35028474
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403988.05205320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.51947918
PAW double counting = 61616.03796056 -59991.13374211
entropy T*S EENTRO = -0.02152301
eigenvalues EBANDS = -2300.83317643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.13191636 eV
energy without entropy = -400.11039335 energy(sigma->0) = -400.12474202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12228
total energy-change (2. order) :-0.2286267E+01 (-0.5177633E-01)
number of electron 674.0000010 magnetization 32.6686384
augmentation part 200.1240970 magnetization 21.3848925
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019742 electrons x Angstroem
Tr[quadrupol] -14364.344908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.935281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54359E+00 rms(broyden)= 0.54359E+00
rms(prec ) = 0.55689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
3.5246 1.9820 1.4216 1.4216 0.9655 0.9655 0.6809 0.6112 0.6112 0.1085
0.3459 0.2808 0.2808 0.2646 0.2371 0.2014 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71703118
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403991.77180127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.65356170
PAW double counting = 61629.19564247 -60004.71001875
entropy T*S EENTRO = -0.01950937
eigenvalues EBANDS = -2297.48394336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.41818346 eV
energy without entropy = -402.39867409 energy(sigma->0) = -402.41168034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.3728656E+01 (-0.1440144E+00)
number of electron 674.0000010 magnetization 27.4352681
augmentation part 200.0636296 magnetization 18.0411783
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.028428 electrons x Angstroem
Tr[quadrupol] -14364.687410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.346786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53654E+00 rms(broyden)= 0.53652E+00
rms(prec ) = 0.56559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
5.1354 2.0809 1.5112 1.5112 0.9188 0.9188 0.7549 0.6516 0.6516 0.4698
0.1085 0.2799 0.2799 0.3183 0.2523 0.2298 0.2027 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30551377
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403991.31420708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.68748016
PAW double counting = 61604.48893637 -59980.35695687
entropy T*S EENTRO = -0.01422894
eigenvalues EBANDS = -2297.94423057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.14683924 eV
energy without entropy = -406.13261030 energy(sigma->0) = -406.14209626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13974
total energy-change (2. order) :-0.3558125E+01 (-0.1292572E+00)
number of electron 674.0000010 magnetization 22.5565839
augmentation part 199.9955149 magnetization 15.3294524
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.050010 electrons x Angstroem
Tr[quadrupol] -14364.738111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.070778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62926E+00 rms(broyden)= 0.62924E+00
rms(prec ) = 0.68202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
6.7866 2.0995 1.5792 1.5792 0.9494 0.9494 0.7060 0.6699 0.6699 0.4837
0.1085 0.3549 0.2805 0.2805 0.2664 0.2539 0.2152 0.2024 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58147231
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403978.96147182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74966529
PAW double counting = 61525.96855803 -59901.78462307
entropy T*S EENTRO = -0.02561890
eigenvalues EBANDS = -2310.23380021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70496445 eV
energy without entropy = -409.67934555 energy(sigma->0) = -409.69642482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13251
total energy-change (2. order) :-0.1962464E+01 (-0.8096115E-01)
number of electron 674.0000010 magnetization 21.1205544
augmentation part 199.9959939 magnetization 16.0752316
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.070748 electrons x Angstroem
Tr[quadrupol] -14364.672796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -2.718417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60663E+00 rms(broyden)= 0.60662E+00
rms(prec ) = 0.65080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
7.0248 2.0913 1.5992 1.5992 0.9673 0.9673 0.6876 0.6876 0.6656 0.3921
0.3921 0.1085 0.2817 0.2817 0.2674 0.2674 0.2180 0.2038 0.1982 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93375994
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403962.30105385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94999373
PAW double counting = 61461.63594724 -59837.65101047
entropy T*S EENTRO = -0.02739628
eigenvalues EBANDS = -2326.20852221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66742798 eV
energy without entropy = -411.64003170 energy(sigma->0) = -411.65829589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.6794555E+00 (-0.6454684E-02)
number of electron 674.0000010 magnetization 22.0743323
augmentation part 199.9901755 magnetization 17.7959276
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.073905 electrons x Angstroem
Tr[quadrupol] -14364.648847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -2.619221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61159E+00 rms(broyden)= 0.61158E+00
rms(prec ) = 0.65256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
6.8999 2.0911 1.5562 1.5562 0.9398 0.9398 0.5514 0.6620 0.6620 0.6727
0.4935 0.4935 0.1085 0.2809 0.2809 0.3085 0.2595 0.2348 0.2020 0.2107
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03294248
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403956.60037200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24930908
PAW double counting = 61452.09976835 -59828.31042103
entropy T*S EENTRO = -0.02191250
eigenvalues EBANDS = -2331.79705178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34688348 eV
energy without entropy = -412.32497098 energy(sigma->0) = -412.33957932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.1385536E+00 (-0.1994194E-02)
number of electron 674.0000010 magnetization 24.1711530
augmentation part 199.9976097 magnetization 19.3146154
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.069703 electrons x Angstroem
Tr[quadrupol] -14364.713863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.262335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58305E+00 rms(broyden)= 0.58305E+00
rms(prec ) = 0.61993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
6.6911 2.0686 1.6817 1.5280 1.5280 0.9341 0.9341 0.6854 0.6854 0.6554
0.5677 0.5677 0.1085 0.2801 0.2801 0.3448 0.3136 0.2534 0.2400 0.2022
0.2107 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38984678
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403960.92946254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39587477
PAW double counting = 61460.17310509 -59836.28097969
entropy T*S EENTRO = -0.02764241
eigenvalues EBANDS = -2327.92992587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20832993 eV
energy without entropy = -412.18068753 energy(sigma->0) = -412.19911580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) : 0.2646531E+00 (-0.4693032E-02)
number of electron 674.0000010 magnetization 26.6683088
augmentation part 199.9974989 magnetization 20.5749841
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.069338 electrons x Angstroem
Tr[quadrupol] -14364.815714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -2.250474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54797E+00 rms(broyden)= 0.54797E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
6.5646 2.8981 2.0443 1.5205 1.5205 0.9622 0.9622 0.6932 0.6932 0.6347
0.6347 0.6513 0.1085 0.4016 0.2802 0.2802 0.3192 0.2542 0.2542 0.2338
0.2021 0.2105 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40170884
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403967.86588269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73188186
PAW double counting = 61486.69343451 -59862.86822283
entropy T*S EENTRO = -0.02973651
eigenvalues EBANDS = -2321.00771391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94367681 eV
energy without entropy = -411.91394030 energy(sigma->0) = -411.93376464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) : 0.7028752E-01 (-0.4972344E-02)
number of electron 674.0000010 magnetization 32.6978347
augmentation part 200.0047742 magnetization 25.2036646
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.072770 electrons x Angstroem
Tr[quadrupol] -14364.878613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -2.361869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51427E+00 rms(broyden)= 0.51427E+00
rms(prec ) = 0.54745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
6.5048 6.0530 1.9832 1.5378 1.5378 1.1015 1.1015 0.7614 0.7614 0.6568
0.6568 0.6314 0.5437 0.1085 0.3574 0.2804 0.2804 0.3052 0.2565 0.2386
0.2109 0.2021 0.1771 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29029990
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403971.69371867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92988559
PAW double counting = 61518.75767743 -59895.24374080
entropy T*S EENTRO = -0.02309965
eigenvalues EBANDS = -2316.89154700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87338929 eV
energy without entropy = -411.85028964 energy(sigma->0) = -411.86568941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14275
total energy-change (2. order) : 0.3873046E+00 (-0.2607097E-01)
number of electron 674.0000010 magnetization 34.7049573
augmentation part 200.0535197 magnetization 24.9047144
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.079918 electrons x Angstroem
Tr[quadrupol] -14364.890495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -2.355439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62089E+00 rms(broyden)= 0.62088E+00
rms(prec ) = 0.63890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
6.4493 6.4286 1.9757 1.5459 1.5459 1.1032 1.1032 0.7610 0.7610 0.6573
0.6573 0.6238 0.5451 0.1085 0.3597 0.2804 0.2804 0.3056 0.2567 0.2386
0.2109 0.2021 0.1772 0.1828 0.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29669766
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403967.65965117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78050608
PAW double counting = 61579.47999157 -59957.05112274
entropy T*S EENTRO = -0.00686718
eigenvalues EBANDS = -2320.32649289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48608474 eV
energy without entropy = -411.47921756 energy(sigma->0) = -411.48379568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.2199146E+00 (-0.1995532E-02)
number of electron 674.0000010 magnetization 23.0139474
augmentation part 200.0593745 magnetization 12.8656669
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.090257 electrons x Angstroem
Tr[quadrupol] -14364.898801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -2.929442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70999E+00 rms(broyden)= 0.70999E+00
rms(prec ) = 0.72703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
8.1357 1.9592 1.9592 2.0434 1.5469 1.5469 1.1437 1.1437 0.7478 0.7478
0.6645 0.6645 0.6897 0.5766 0.1085 0.3807 0.2804 0.2804 0.3144 0.2845
0.2540 0.2385 0.2022 0.2107 0.1788 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72264330
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403969.27223354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14228131
PAW double counting = 61601.00229812 -59978.79579913
entropy T*S EENTRO = -0.00162932
eigenvalues EBANDS = -2318.06458484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26617019 eV
energy without entropy = -411.26454086 energy(sigma->0) = -411.26562708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15377
total energy-change (2. order) :-0.1832284E+01 (-0.5679181E-01)
number of electron 674.0000010 magnetization 15.5603994
augmentation part 200.0814715 magnetization 9.1680082
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.056917 electrons x Angstroem
Tr[quadrupol] -14364.247920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -1.847358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49379E+00 rms(broyden)= 0.49376E+00
rms(prec ) = 0.50154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
11.8694 2.3321 2.3321 2.0369 1.6024 1.6024 1.2383 1.2383 0.7552 0.7552
0.6419 0.6419 0.6595 0.6595 0.5070 0.1085 0.3510 0.2804 0.2804 0.3092
0.2685 0.2574 0.2383 0.2107 0.2022 0.1793 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80487101
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403931.66670448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64411724
PAW double counting = 61463.68731588 -59840.92906463
entropy T*S EENTRO = -0.02913769
eigenvalues EBANDS = -2356.61070569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09845445 eV
energy without entropy = -413.06931675 energy(sigma->0) = -413.08874188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14698
total energy-change (2. order) :-0.8433600E-01 (-0.2499195E-01)
number of electron 674.0000010 magnetization 8.9886164
augmentation part 200.0857203 magnetization 6.1835575
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.021561 electrons x Angstroem
Tr[quadrupol] -14363.606703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.571135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59425E+00 rms(broyden)= 0.59423E+00
rms(prec ) = 0.60340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
14.9838 2.3666 2.3666 2.0500 1.6222 1.6222 1.2665 1.2665 0.7549 0.7549
0.7067 0.7067 0.6033 0.6033 0.5049 0.1085 0.3562 0.2804 0.2804 0.3195
0.2892 0.2591 0.2372 0.2022 0.2108 0.2223 0.1789 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08117493
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403899.65422950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24195208
PAW double counting = 61411.82595733 -59789.30984799
entropy T*S EENTRO = -0.01091456
eigenvalues EBANDS = -2389.35773666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18279045 eV
energy without entropy = -413.17187589 energy(sigma->0) = -413.17915226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13754
total energy-change (2. order) :-0.9768107E+00 (-0.1708523E-01)
number of electron 674.0000010 magnetization 5.0562239
augmentation part 200.1051801 magnetization 3.8092781
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.010414 electrons x Angstroem
Tr[quadrupol] -14363.085326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.182652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39079E+00 rms(broyden)= 0.39078E+00
rms(prec ) = 0.39830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
16.4953 2.3584 2.3584 2.0628 1.6289 1.6289 1.2611 1.2611 0.7480 0.7480
0.7190 0.7190 0.5839 0.5839 0.4951 0.3824 0.1085 0.3478 0.2804 0.2804
0.3003 0.2620 0.2361 0.2361 0.2108 0.2022 0.1764 0.1764 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83497199
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403875.44920563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10173031
PAW double counting = 61376.61946406 -59754.24844432
entropy T*S EENTRO = 0.01730552
eigenvalues EBANDS = -2414.03627705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15960120 eV
energy without entropy = -414.17690671 energy(sigma->0) = -414.16536970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.4655491E+00 (-0.5171124E-02)
number of electron 674.0000010 magnetization 4.7820226
augmentation part 200.1218388 magnetization 3.9977314
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.022008 electrons x Angstroem
Tr[quadrupol] -14362.731078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.451651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24395E+00 rms(broyden)= 0.24395E+00
rms(prec ) = 0.25062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
16.5019 2.3686 2.3686 2.0593 1.6286 1.6286 1.2592 1.2592 0.7456 0.7456
0.7179 0.7179 0.5831 0.5831 0.5033 0.1085 0.3623 0.3329 0.2804 0.2804
0.2944 0.2600 0.2375 0.2107 0.2021 0.1978 0.1777 0.1764 0.1881 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10396002
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403861.14528699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55613171
PAW double counting = 61361.23193176 -59738.88908009
entropy T*S EENTRO = 0.00753532
eigenvalues EBANDS = -2428.49119598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62515034 eV
energy without entropy = -414.63268566 energy(sigma->0) = -414.62766211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.1495357E-02 (-0.4252256E-03)
number of electron 674.0000010 magnetization 4.9174179
augmentation part 200.1236360 magnetization 4.1997359
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.022488 electrons x Angstroem
Tr[quadrupol] -14362.664785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.528598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22744E+00 rms(broyden)= 0.22744E+00
rms(prec ) = 0.23366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
17.5518 2.5303 2.5303 1.8372 1.7343 1.7343 1.2472 1.2472 0.9195 0.9195
0.6915 0.6915 0.7206 0.7206 0.6068 0.6068 0.5193 0.1085 0.3678 0.2804
0.2804 0.3318 0.3045 0.2602 0.2539 0.2386 0.2108 0.2022 0.1792 0.1757
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18090648
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403858.66688178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54903120
PAW double counting = 61366.16297330 -59743.84952562
entropy T*S EENTRO = 0.00607449
eigenvalues EBANDS = -2431.00708697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62365498 eV
energy without entropy = -414.62972947 energy(sigma->0) = -414.62567981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.3939864E+00 (-0.2348233E-02)
number of electron 674.0000010 magnetization 3.0370524
augmentation part 200.1517422 magnetization 2.3744467
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.045045 electrons x Angstroem
Tr[quadrupol] -14362.208969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.655625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18211E+00 rms(broyden)= 0.18211E+00
rms(prec ) = 0.18833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
20.0933 2.2531 2.2531 2.1204 2.1204 1.4347 1.4347 1.4988 1.0125 1.0125
0.6939 0.6939 0.6607 0.6607 0.6029 0.6029 0.5285 0.5285 0.1085 0.3561
0.2804 0.2804 0.3110 0.2870 0.2536 0.2536 0.2386 0.2108 0.2022 0.1792
0.1758 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30788876
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403841.40142540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03177182
PAW double counting = 61423.61089367 -59801.90195063
entropy T*S EENTRO = 0.00571968
eigenvalues EBANDS = -2447.67139319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01764136 eV
energy without entropy = -415.02336104 energy(sigma->0) = -415.01954792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12890
total energy-change (2. order) :-0.4938973E+00 (-0.3382303E-02)
number of electron 674.0000010 magnetization 1.5168337
augmentation part 200.1954729 magnetization 1.2475822
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.071664 electrons x Angstroem
Tr[quadrupol] -14361.457867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 1.043072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11212E+00 rms(broyden)= 0.11211E+00
rms(prec ) = 0.11769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
21.4908 2.1214 2.1214 2.2712 2.2712 1.4901 1.4901 1.5280 1.0541 1.0541
0.7409 0.7409 0.6620 0.6620 0.6177 0.6177 0.6274 0.4909 0.1085 0.3584
0.3458 0.2804 0.2804 0.3086 0.2749 0.2570 0.2403 0.2417 0.2108 0.2022
0.1792 0.1758 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69524522
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403814.31562299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34981521
PAW double counting = 61455.09141563 -59833.94823091
entropy T*S EENTRO = -0.00013134
eigenvalues EBANDS = -2474.38488341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51153867 eV
energy without entropy = -415.51140733 energy(sigma->0) = -415.51149489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.3428946E+00 (-0.1822227E-02)
number of electron 674.0000010 magnetization 0.7293087
augmentation part 200.2126828 magnetization 0.7594651
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.103402 electrons x Angstroem
Tr[quadrupol] -14361.146804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction 4.590162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11487E+00 rms(broyden)= 0.11487E+00
rms(prec ) = 0.12402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
21.9201 2.3028 2.3028 2.1150 2.1150 1.6011 1.4926 1.4926 1.0953 1.0953
0.7907 0.7907 0.6739 0.6739 0.6529 0.6040 0.6040 0.4468 0.4468 0.1085
0.3607 0.2804 0.2804 0.3116 0.2825 0.2583 0.2508 0.2390 0.2108 0.2022
0.1932 0.1792 0.1758 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24217226
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403798.32617597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93629602
PAW double counting = 61448.41879096 -59827.31457435
entropy T*S EENTRO = -0.00116002
eigenvalues EBANDS = -2493.81063606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85443324 eV
energy without entropy = -415.85327322 energy(sigma->0) = -415.85404657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.2368128E+00 (-0.1210025E-02)
number of electron 674.0000010 magnetization 0.9396236
augmentation part 200.2185189 magnetization 1.1122833
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.126088 electrons x Angstroem
Tr[quadrupol] -14360.900578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction 7.478203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88995E-01 rms(broyden)= 0.88993E-01
rms(prec ) = 0.95637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
21.9310 2.3234 2.3234 2.1288 2.1288 1.6838 1.5152 1.5152 1.1503 1.1503
0.8414 0.8414 0.6737 0.6737 0.6986 0.5768 0.5768 0.5728 0.5728 0.1085
0.3685 0.3455 0.2804 0.2804 0.3064 0.2827 0.2533 0.2523 0.2386 0.2108
0.2022 0.1792 0.1758 0.1671 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13006154
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403786.01973004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66088562
PAW double counting = 61441.06807391 -59819.87658209
entropy T*S EENTRO = -0.00055567
eigenvalues EBANDS = -2509.05425318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09124599 eV
energy without entropy = -416.09069032 energy(sigma->0) = -416.09106077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.2311181E+00 (-0.1899896E-02)
number of electron 674.0000010 magnetization 1.0372453
augmentation part 200.2113195 magnetization 1.1379610
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.128969 electrons x Angstroem
Tr[quadrupol] -14360.489324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction 8.418679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67502E-01 rms(broyden)= 0.67501E-01
rms(prec ) = 0.71469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
22.2632 2.4333 2.4333 2.1047 2.1047 1.5889 1.4270 1.4270 1.1643 1.0067
1.0067 0.9325 0.9325 0.6931 0.6931 0.6120 0.6120 0.5487 0.5487 0.4810
0.1085 0.3635 0.2804 0.2804 0.3158 0.3057 0.2759 0.2554 0.2489 0.2388
0.2108 0.2022 0.1792 0.1758 0.1689 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.07051562
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403773.95129002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43078765
PAW double counting = 61442.26577252 -59820.90122642
entropy T*S EENTRO = -0.00142216
eigenvalues EBANDS = -2522.23635519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32236408 eV
energy without entropy = -416.32094192 energy(sigma->0) = -416.32189002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11973
total energy-change (2. order) :-0.1148880E-01 (-0.1860629E-02)
number of electron 674.0000010 magnetization 0.7783312
augmentation part 200.2065448 magnetization 0.8259080
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.131073 electrons x Angstroem
Tr[quadrupol] -14359.947362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction 8.555990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62846E-01 rms(broyden)= 0.62844E-01
rms(prec ) = 0.65002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
22.5997 2.1032 2.1032 2.3231 2.3231 2.0246 1.7172 1.3580 1.3580 1.0046
1.0046 0.7316 0.7316 0.7901 0.7901 0.6463 0.6463 0.5802 0.5802 0.5260
0.1085 0.3820 0.3480 0.2804 0.2804 0.3096 0.2936 0.2677 0.2544 0.2387
0.2481 0.2108 0.2022 0.1792 0.1758 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20781114
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403758.35899249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40329774
PAW double counting = 61447.62047887 -59826.14428859
entropy T*S EENTRO = -0.00174157
eigenvalues EBANDS = -2538.06127190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33385288 eV
energy without entropy = -416.33211131 energy(sigma->0) = -416.33327235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.5389174E-01 (-0.5815791E-03)
number of electron 674.0000010 magnetization 0.4937472
augmentation part 200.2068176 magnetization 0.5627649
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.134017 electrons x Angstroem
Tr[quadrupol] -14359.626518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 8.348308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55580E-01 rms(broyden)= 0.55580E-01
rms(prec ) = 0.58907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
22.9200 2.7968 2.3717 2.3717 2.1193 2.1193 1.6385 1.4024 1.4024 1.0716
1.0716 0.7995 0.7995 0.8499 0.6630 0.6630 0.5780 0.5780 0.5985 0.5985
0.5326 0.1085 0.3618 0.3426 0.2804 0.2804 0.3079 0.2837 0.2022 0.2108
0.2549 0.2549 0.2387 0.2460 0.1792 0.1758 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00010592
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403748.77510010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33366426
PAW double counting = 61443.24280198 -59821.69158030
entropy T*S EENTRO = -0.00140149
eigenvalues EBANDS = -2547.49708881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38774461 eV
energy without entropy = -416.38634312 energy(sigma->0) = -416.38727745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.8061874E-01 (-0.7956786E-03)
number of electron 674.0000010 magnetization 0.4279394
augmentation part 200.2091016 magnetization 0.5142671
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.130590 electrons x Angstroem
Tr[quadrupol] -14359.238924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 7.745239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51624E-01 rms(broyden)= 0.51623E-01
rms(prec ) = 0.55744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
23.0532 3.4872 2.1313 2.1313 2.2654 2.2654 1.7444 1.4542 1.4542 1.1420
1.1420 0.8268 0.8268 0.8111 0.6723 0.6723 0.6373 0.6373 0.5921 0.5921
0.5281 0.1085 0.3852 0.3671 0.2804 0.2804 0.3295 0.3060 0.2808 0.2022
0.2108 0.2532 0.2532 0.2388 0.2447 0.1792 0.1758 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39706365
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403737.47797917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23587935
PAW double counting = 61437.30074026 -59815.65369257
entropy T*S EENTRO = -0.00078887
eigenvalues EBANDS = -2558.27043993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46836336 eV
energy without entropy = -416.46757449 energy(sigma->0) = -416.46810040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.7037173E-01 (-0.9643495E-03)
number of electron 674.0000010 magnetization 0.2581194
augmentation part 200.2102567 magnetization 0.3183633
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.117986 electrons x Angstroem
Tr[quadrupol] -14358.767390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 6.645649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39104E-01 rms(broyden)= 0.39103E-01
rms(prec ) = 0.42052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
23.1801 4.6683 2.1246 2.1246 2.2628 2.2628 1.8676 1.4201 1.4201 1.1710
1.1710 0.9273 0.9273 0.7868 0.7868 0.7078 0.7078 0.6688 0.5880 0.5880
0.5934 0.5281 0.1085 0.3608 0.3608 0.2804 0.2804 0.3075 0.3075 0.2805
0.2022 0.2108 0.2545 0.2514 0.2388 0.2431 0.1792 0.1758 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29756528
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403724.62454395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14619434
PAW double counting = 61438.20066632 -59816.47707165
entropy T*S EENTRO = -0.00075754
eigenvalues EBANDS = -2570.08164182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53873509 eV
energy without entropy = -416.53797755 energy(sigma->0) = -416.53848258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.1326539E+00 (-0.8640541E-03)
number of electron 674.0000010 magnetization -0.0071766
augmentation part 200.2068644 magnetization 0.0295611
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.099433 electrons x Angstroem
Tr[quadrupol] -14358.358324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 5.007318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32889E-01 rms(broyden)= 0.32888E-01
rms(prec ) = 0.38235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
23.3980 6.0072 2.3508 2.3508 2.1228 2.1228 1.9792 1.4048 1.4048 1.2076
1.2076 1.0452 1.0452 0.7877 0.7877 0.6842 0.6842 0.5824 0.5824 0.6209
0.6209 0.5394 0.1085 0.3821 0.3821 0.3480 0.2804 0.2804 0.3087 0.2985
0.2785 0.2022 0.2108 0.2540 0.2522 0.2388 0.2429 0.1792 0.1758 0.1681
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65935220
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.73495471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99916110
PAW double counting = 61435.06215458 -59813.24120995
entropy T*S EENTRO = -0.00051682
eigenvalues EBANDS = -2579.41622927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67138895 eV
energy without entropy = -416.67087212 energy(sigma->0) = -416.67121667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.8545194E-01 (-0.3894855E-03)
number of electron 674.0000010 magnetization -0.1635973
augmentation part 200.2061466 magnetization -0.1090680
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.089068 electrons x Angstroem
Tr[quadrupol] -14358.142109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 4.219575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27278E-01 rms(broyden)= 0.27277E-01
rms(prec ) = 0.30882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
23.6097 7.4112 2.4356 2.4356 2.1220 2.1220 2.0180 1.4197 1.4197 1.3146
1.3146 1.0611 1.0611 0.8083 0.8083 0.6831 0.6831 0.6774 0.5915 0.5915
0.6260 0.6260 0.5100 0.1085 0.3931 0.3596 0.2804 0.2804 0.3268 0.3056
0.2921 0.2742 0.2022 0.2108 0.2547 0.2515 0.2387 0.2425 0.1792 0.1758
0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87166682
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403707.75947442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89717553
PAW double counting = 61434.72712399 -59812.89589678
entropy T*S EENTRO = -0.00052419
eigenvalues EBANDS = -2584.59776575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75684088 eV
energy without entropy = -416.75631670 energy(sigma->0) = -416.75666615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.6948648E-01 (-0.1157898E-03)
number of electron 674.0000010 magnetization -0.2382029
augmentation part 200.2079991 magnetization -0.1638521
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081326 electrons x Angstroem
Tr[quadrupol] -14358.065256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 3.610146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22526E-01 rms(broyden)= 0.22526E-01
rms(prec ) = 0.25780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
23.6878 8.6147 2.5634 2.5634 2.1205 2.1205 1.9872 1.4341 1.4341 1.4200
1.4200 1.0743 1.0743 0.8141 0.8141 0.6891 0.6891 0.7313 0.6538 0.6538
0.5934 0.5934 0.5132 0.4268 0.1085 0.3529 0.3529 0.2804 0.2804 0.3123
0.3040 0.2833 0.2022 0.2108 0.2693 0.2531 0.2531 0.2388 0.2422 0.1792
0.1758 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26227555
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403705.93095670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81443559
PAW double counting = 61439.67094876 -59817.91172699
entropy T*S EENTRO = -0.00083719
eigenvalues EBANDS = -2585.73132030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82632736 eV
energy without entropy = -416.82549017 energy(sigma->0) = -416.82604829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.8018648E-01 (-0.8591362E-04)
number of electron 674.0000010 magnetization -0.1833918
augmentation part 200.2102172 magnetization -0.1042254
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.071903 electrons x Angstroem
Tr[quadrupol] -14358.026236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.977331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16739E-01 rms(broyden)= 0.16739E-01
rms(prec ) = 0.18660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
23.6061 10.0914 2.6801 2.6801 2.1218 2.1218 1.7674 1.7674 1.4364 1.4364
1.4981 1.0755 1.0755 0.8076 0.8076 0.8266 0.6874 0.6874 0.6666 0.6565
0.6565 0.5876 0.5876 0.5167 0.1085 0.3718 0.3718 0.2804 0.2804 0.3348
0.3024 0.3024 0.2784 0.2022 0.2108 0.2387 0.2535 0.2535 0.2499 0.2426
0.1792 0.1758 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62950335
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403705.32764419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72716540
PAW double counting = 61445.06229590 -59823.37996348
entropy T*S EENTRO = -0.00103533
eigenvalues EBANDS = -2585.61768941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90651384 eV
energy without entropy = -416.90547851 energy(sigma->0) = -416.90616873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.3452984E-01 (-0.4386522E-04)
number of electron 674.0000010 magnetization -0.1046663
augmentation part 200.2108875 magnetization -0.0465208
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.062314 electrons x Angstroem
Tr[quadrupol] -14358.033986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.394364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11387E-01 rms(broyden)= 0.11387E-01
rms(prec ) = 0.11762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
23.0691 10.8026 2.7096 1.9222 1.9222 2.0021 2.0021 1.5614 1.5614 1.0283
1.0283 0.7905 0.7905 0.7303 0.7303 0.6552 0.6552 0.5924 0.5735 0.4424
0.4286 0.3669 0.3580 0.2859 0.2859 0.3301 0.1666 0.1681 0.1784 0.1758
0.3068 0.2017 0.2105 0.2803 0.2647 0.2647 0.2344 0.2517 0.2477 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04657405
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403706.21183121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69773445
PAW double counting = 61446.27853672 -59824.61948659
entropy T*S EENTRO = -0.00117291
eigenvalues EBANDS = -2584.13225212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94104368 eV
energy without entropy = -416.93987076 energy(sigma->0) = -416.94065270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10474
total energy-change (2. order) :-0.5350756E-02 (-0.2104586E-04)
number of electron 674.0000010 magnetization -0.0538425
augmentation part 200.2094369 magnetization -0.0181588
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056306 electrons x Angstroem
Tr[quadrupol] -14358.056310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 2.163510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68604E-02 rms(broyden)= 0.68601E-02
rms(prec ) = 0.72122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
22.9200 11.3746 2.7444 1.9576 1.9576 1.9976 1.9976 1.5259 1.5259 1.3352
0.9899 0.9899 0.7877 0.7877 0.6589 0.6589 0.6301 0.6301 0.5969 0.5151
0.4389 0.3896 0.2840 0.2840 0.3562 0.3384 0.3266 0.1786 0.1758 0.1667
0.1681 0.2023 0.2108 0.3076 0.2790 0.2790 0.2333 0.2605 0.2517 0.2468
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81574040
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403707.42066325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70513129
PAW double counting = 61444.66432756 -59822.98364644
entropy T*S EENTRO = -0.00115721
eigenvalues EBANDS = -2582.72698069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94639443 eV
energy without entropy = -416.94523722 energy(sigma->0) = -416.94600869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9613
total energy-change (2. order) :-0.3053312E-02 (-0.1051934E-04)
number of electron 674.0000010 magnetization -0.0364412
augmentation part 200.2094248 magnetization -0.0141907
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.050773 electrons x Angstroem
Tr[quadrupol] -14358.072410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 1.799424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43745E-02 rms(broyden)= 0.43743E-02
rms(prec ) = 0.50046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
22.8532 11.7676 2.7069 1.9492 1.9492 1.9424 1.9424 1.7110 1.5041 1.5041
1.1085 1.0174 0.7843 0.7843 0.6866 0.6866 0.6485 0.6485 0.6312 0.5526
0.5050 0.4246 0.2878 0.2878 0.3663 0.3557 0.3346 0.1667 0.1681 0.1786
0.1758 0.3165 0.3094 0.2022 0.2108 0.2802 0.2334 0.2658 0.2658 0.2518
0.2463 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45167252
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403708.36916139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70641797
PAW double counting = 61444.39605355 -59822.72556359
entropy T*S EENTRO = -0.00119941
eigenvalues EBANDS = -2581.40852131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94944774 eV
energy without entropy = -416.94824834 energy(sigma->0) = -416.94904794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8326
total energy-change (2. order) :-0.2192825E-02 (-0.5114160E-05)
number of electron 674.0000010 magnetization -0.0237225
augmentation part 200.2091144 magnetization -0.0084521
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046917 electrons x Angstroem
Tr[quadrupol] -14358.095684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.662753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35023E-02 rms(broyden)= 0.35021E-02
rms(prec ) = 0.40265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
22.8035 11.9920 1.9404 1.9404 2.5497 2.5497 1.8109 1.8109 1.4234 1.4234
1.4122 0.7967 0.7967 0.7915 0.7915 0.6678 0.6678 0.6815 0.6815 0.5964
0.5194 0.4498 0.3860 0.3609 0.3441 0.3441 0.1666 0.1681 0.1759 0.1782
0.2888 0.2888 0.3085 0.3001 0.2018 0.2108 0.2784 0.2573 0.2573 0.2309
0.2517 0.2466 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31501212
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403709.31638615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70835571
PAW double counting = 61443.72047299 -59822.05680017
entropy T*S EENTRO = -0.00122576
eigenvalues EBANDS = -2580.32192323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95164057 eV
energy without entropy = -416.95041481 energy(sigma->0) = -416.95123198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7707
total energy-change (2. order) :-0.1684571E-02 (-0.3147839E-05)
number of electron 674.0000010 magnetization -0.0116575
augmentation part 200.2087613 magnetization -0.0017928
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042946 electrons x Angstroem
Tr[quadrupol] -14358.111398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.393900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29083E-02 rms(broyden)= 0.29081E-02
rms(prec ) = 0.35049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
22.7782 12.1307 2.7626 2.7626 1.9412 1.9412 1.8894 1.8894 1.4198 1.4198
1.3090 0.9561 0.9561 0.7983 0.7983 0.7310 0.6687 0.6687 0.6593 0.6593
0.5715 0.5129 0.4016 0.3812 0.3567 0.3030 0.3030 0.1667 0.1681 0.1783
0.1759 0.3334 0.3229 0.3087 0.2945 0.2018 0.2108 0.2293 0.2734 0.2525
0.2525 0.2511 0.2461 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04616917
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403710.19988879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71042769
PAW double counting = 61443.11688052 -59821.45852857
entropy T*S EENTRO = -0.00124479
eigenvalues EBANDS = -2579.16799429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95332514 eV
energy without entropy = -416.95208035 energy(sigma->0) = -416.95291021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7287
total energy-change (2. order) :-0.1132656E-02 (-0.2062014E-05)
number of electron 674.0000010 magnetization -0.0148556
augmentation part 200.2084787 magnetization -0.0095002
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.039669 electrons x Angstroem
Tr[quadrupol] -14358.124825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.169163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23590E-02 rms(broyden)= 0.23587E-02
rms(prec ) = 0.28603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
16.6892 12.1075 2.9326 2.5602 1.6123 1.6123 1.9682 1.7347 1.3689 1.0015
1.0015 0.8636 0.8636 0.7534 0.7534 0.6462 0.6462 0.5785 0.5471 0.3929
0.3929 0.3814 0.3814 0.1666 0.1681 0.1758 0.1773 0.3459 0.2066 0.2091
0.3164 0.3060 0.3060 0.2899 0.2702 0.2647 0.2345 0.2464 0.2464 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82143993
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403711.01078316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71279163
PAW double counting = 61442.51225795 -59820.85551413
entropy T*S EENTRO = -0.00125060
eigenvalues EBANDS = -2578.13425333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95445779 eV
energy without entropy = -416.95320720 energy(sigma->0) = -416.95404093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.4712235E-03 (-0.1075378E-05)
number of electron 674.0000010 magnetization -0.0036382
augmentation part 200.2082569 magnetization 0.0019980
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037812 electrons x Angstroem
Tr[quadrupol] -14358.133053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.001617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14856E-02 rms(broyden)= 0.14852E-02
rms(prec ) = 0.16597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
16.6744 12.2698 3.1276 2.5395 1.6080 1.6080 2.1024 1.7028 1.4296 1.0895
1.0895 0.8754 0.8754 0.7432 0.7432 0.6472 0.6472 0.5917 0.5365 0.5365
0.4012 0.4012 0.3906 0.3679 0.1666 0.1681 0.1741 0.1750 0.1859 0.2101
0.3264 0.3277 0.3006 0.3006 0.2780 0.2343 0.2654 0.2597 0.2455 0.2455
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65389878
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403711.62605146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71573936
PAW double counting = 61442.16799102 -59820.50877328
entropy T*S EENTRO = -0.00123975
eigenvalues EBANDS = -2577.35734761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95492902 eV
energy without entropy = -416.95368926 energy(sigma->0) = -416.95451577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6617
total energy-change (2. order) :-0.5157317E-03 (-0.6865127E-06)
number of electron 674.0000010 magnetization -0.0056942
augmentation part 200.2080060 magnetization -0.0029061
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.036303 electrons x Angstroem
Tr[quadrupol] -14358.131564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.745019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10237E-02 rms(broyden)= 0.10231E-02
rms(prec ) = 0.11580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
16.6439 12.3387 3.1342 2.6115 2.2753 1.6333 1.6333 1.5352 1.5352 1.1059
1.1059 0.7474 0.7474 0.9287 0.8566 0.8566 0.6709 0.6709 0.5629 0.5629
0.4074 0.4074 0.3873 0.3700 0.3466 0.1665 0.1681 0.1743 0.1750 0.1860
0.3252 0.2099 0.3014 0.3014 0.3000 0.2768 0.2638 0.2314 0.2532 0.2481
0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39730426
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.09108970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71710684
PAW double counting = 61442.03298906 -59820.37423842
entropy T*S EENTRO = -0.00124419
eigenvalues EBANDS = -2576.63712652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95544475 eV
energy without entropy = -416.95420056 energy(sigma->0) = -416.95503002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5788
total energy-change (2. order) :-0.4461415E-03 (-0.3887588E-06)
number of electron 674.0000010 magnetization -0.0103081
augmentation part 200.2078386 magnetization -0.0071884
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.035635 electrons x Angstroem
Tr[quadrupol] -14358.120073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.412341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84338E-03 rms(broyden)= 0.84270E-03
rms(prec ) = 0.91929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
16.5490 12.3483 3.2148 2.7654 2.3288 1.6467 1.6467 1.6502 1.6502 1.1147
1.0813 1.0813 0.7471 0.7471 0.8523 0.8523 0.7069 0.7069 0.5676 0.5676
0.4387 0.3970 0.3970 0.3906 0.3676 0.1662 0.1680 0.1739 0.1752 0.1862
0.3309 0.3309 0.2099 0.3012 0.3012 0.2848 0.2757 0.2305 0.2640 0.2450
0.2450 0.2482 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06462718
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.37922161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71768742
PAW double counting = 61441.98658205 -59820.32822523
entropy T*S EENTRO = -0.00124807
eigenvalues EBANDS = -2576.01694655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95589089 eV
energy without entropy = -416.95464282 energy(sigma->0) = -416.95547487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5619
total energy-change (2. order) :-0.3057289E-03 (-0.2681209E-06)
number of electron 674.0000010 magnetization -0.0149422
augmentation part 200.2078065 magnetization -0.0109635
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.033477 electrons x Angstroem
Tr[quadrupol] -14358.182894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.585965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17676E-02 rms(broyden)= 0.17673E-02
rms(prec ) = 0.24703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
16.0941 12.3453 3.6413 2.7583 2.3502 1.6671 1.6671 1.7759 1.7759 1.0643
1.0643 1.0594 0.9267 0.9267 0.7230 0.7230 0.6981 0.6981 0.6558 0.5472
0.5472 0.0542 0.4426 0.4426 0.3875 0.3726 0.3607 0.1666 0.1682 0.1787
0.1756 0.3330 0.2111 0.3169 0.3061 0.2262 0.2944 0.2803 0.2758 0.2642
0.2500 0.2441 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23825529
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.57165693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71797965
PAW double counting = 61441.91060386 -59820.25246259
entropy T*S EENTRO = -0.00124714
eigenvalues EBANDS = -2576.99852268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95619662 eV
energy without entropy = -416.95494948 energy(sigma->0) = -416.95578091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) :-0.2758956E-03 (-0.1769737E-06)
number of electron 674.0000010 magnetization -0.0153936
augmentation part 200.2078281 magnetization -0.0108426
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.031889 electrons x Angstroem
Tr[quadrupol] -14358.213399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.081603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17887E-02 rms(broyden)= 0.17883E-02
rms(prec ) = 0.25197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
11.6503 11.6503 3.7301 2.6069 1.6888 1.6888 2.2980 1.8801 1.5601 0.7181
0.7181 0.8722 0.8722 0.9025 0.9025 0.6657 0.6657 0.6165 0.6165 0.0719
0.5226 0.4297 0.3876 0.1786 0.1754 0.1666 0.1682 0.3449 0.3397 0.2274
0.3215 0.3118 0.2938 0.2904 0.2904 0.2718 0.2400 0.2513 0.2449 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73389683
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.69582000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71813980
PAW double counting = 61441.81116189 -59820.15299677
entropy T*S EENTRO = -0.00124602
eigenvalues EBANDS = -2577.37046216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95647252 eV
energy without entropy = -416.95522649 energy(sigma->0) = -416.95605717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3484
total energy-change (2. order) : 0.1237072E-04 (-0.5566086E-07)
number of electron 674.0000010 magnetization -0.0121163
augmentation part 200.2077903 magnetization -0.0074381
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.031482 electrons x Angstroem
Tr[quadrupol] -14358.225907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.242884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16627E-02 rms(broyden)= 0.16623E-02
rms(prec ) = 0.22924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
11.5868 11.5868 4.0637 2.6032 1.6877 1.6877 2.2924 2.0530 1.5884 0.8914
0.8914 0.9067 0.9067 0.7180 0.7180 0.6778 0.6778 0.6168 0.6168 0.5332
0.0919 0.4250 0.3882 0.3882 0.1666 0.1682 0.1786 0.1754 0.3477 0.3333
0.2268 0.3134 0.2967 0.2967 0.2989 0.2876 0.2727 0.2397 0.2509 0.2468
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89517867
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.79401716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71845562
PAW double counting = 61441.80691976 -59820.14918625
entropy T*S EENTRO = -0.00125024
eigenvalues EBANDS = -2577.43341446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95646015 eV
energy without entropy = -416.95520990 energy(sigma->0) = -416.95604340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3892
total energy-change (2. order) :-0.1283148E-03 (-0.7198032E-07)
number of electron 674.0000010 magnetization -0.0054219
augmentation part 200.2077911 magnetization -0.0014710
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.031474 electrons x Angstroem
Tr[quadrupol] -14358.232404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.336215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85299E-03 rms(broyden)= 0.85228E-03
rms(prec ) = 0.96384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
11.5814 11.5814 4.3432 1.6942 1.6942 2.5902 2.2235 2.2235 1.5944 0.7147
0.7147 0.9316 0.9316 0.8461 0.8461 0.6858 0.6858 0.7194 0.5976 0.5976
0.5182 0.0662 0.4262 0.3880 0.1668 0.1683 0.1807 0.1807 0.1743 0.3446
0.3331 0.3331 0.3170 0.3107 0.2943 0.2804 0.2730 0.2344 0.2520 0.2414
0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98850970
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.85628499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71855555
PAW double counting = 61441.84983165 -59820.19223151
entropy T*S EENTRO = -0.00124436
eigenvalues EBANDS = -2577.46457843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95658846 eV
energy without entropy = -416.95534410 energy(sigma->0) = -416.95617367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5387
total energy-change (2. order) :-0.1064635E-03 (-0.1934705E-06)
number of electron 674.0000010 magnetization -0.0041243
augmentation part 200.2077845 magnetization -0.0017878
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.031792 electrons x Angstroem
Tr[quadrupol] -14358.230287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.264981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11118E-02 rms(broyden)= 0.11112E-02
rms(prec ) = 0.15375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
11.7802 11.7802 4.2946 1.7504 1.7504 2.5768 2.2222 2.2222 1.6129 0.9791
0.9791 0.7237 0.7237 0.8444 0.8444 0.7533 0.6378 0.6378 0.6597 0.6597
0.0432 0.5096 0.4379 0.3899 0.1893 0.1664 0.1681 0.1729 0.1766 0.3632
0.3583 0.2640 0.2640 0.3153 0.3195 0.2996 0.2896 0.2796 0.2665 0.2389
0.2520 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91727456
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.98438474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71902287
PAW double counting = 61441.83530251 -59820.17786839
entropy T*S EENTRO = -0.00124376
eigenvalues EBANDS = -2577.26565189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95669492 eV
energy without entropy = -416.95545116 energy(sigma->0) = -416.95628034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.4737888E-04 (-0.2619531E-07)
number of electron 674.0000010 magnetization -0.0067188
augmentation part 200.2078188 magnetization -0.0048801
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.031787 electrons x Angstroem
Tr[quadrupol] -14358.224673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.169797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79342E-03 rms(broyden)= 0.79272E-03
rms(prec ) = 0.10944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
11.7466 11.7466 4.3482 2.5345 2.5345 1.7387 1.7387 2.1503 1.6908 1.0516
1.0516 0.7235 0.7235 0.9050 0.8253 0.8253 0.8028 0.6701 0.6701 0.6176
0.6176 0.0568 0.4758 0.4758 0.3778 0.3732 0.1840 0.1665 0.1683 0.1775
0.1731 0.3062 0.3062 0.3187 0.3187 0.3086 0.2261 0.2906 0.2795 0.2689
0.2521 0.2468 0.2468 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82209070
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.02021400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71906711
PAW double counting = 61441.78006807 -59820.12258137
entropy T*S EENTRO = -0.00124109
eigenvalues EBANDS = -2577.13478565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95674230 eV
energy without entropy = -416.95550121 energy(sigma->0) = -416.95632861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.1597480E-03 (-0.6903807E-07)
number of electron 674.0000010 magnetization -0.0031908
augmentation part 200.2078368 magnetization -0.0009321
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.031989 electrons x Angstroem
Tr[quadrupol] -14358.217112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.088167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61542E-03 rms(broyden)= 0.61450E-03
rms(prec ) = 0.75564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
12.2158 4.6426 4.6426 2.5398 2.1437 2.1437 1.2874 1.2874 1.4404 1.0880
0.9567 0.9567 0.7192 0.7192 0.7063 0.6555 0.6555 0.0313 0.6227 0.4178
0.4178 0.4663 0.4663 0.3847 0.1667 0.1680 0.1765 0.1832 0.2077 0.3421
0.3421 0.3196 0.3018 0.3018 0.2839 0.2726 0.2539 0.2515 0.2455 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74046048
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.03388211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71892454
PAW double counting = 61441.73348142 -59820.07561951
entropy T*S EENTRO = -0.00124067
eigenvalues EBANDS = -2577.03988012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95690205 eV
energy without entropy = -416.95566138 energy(sigma->0) = -416.95648849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3275
total energy-change (2. order) :-0.7780786E-04 (-0.5693661E-07)
number of electron 674.0000010 magnetization -0.0058312
augmentation part 200.2078141 magnetization -0.0044883
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.032162 electrons x Angstroem
Tr[quadrupol] -14358.209681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.003455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32479E-03 rms(broyden)= 0.32306E-03
rms(prec ) = 0.37863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
12.2276 4.8001 4.8001 2.8298 2.1548 2.1548 1.2431 1.2431 1.4305 1.2969
0.9954 0.9954 0.7190 0.7190 0.7036 0.6842 0.6842 0.0345 0.6240 0.5997
0.4071 0.4071 0.4556 0.3873 0.1667 0.1679 0.1766 0.1840 0.2076 0.3439
0.3439 0.3374 0.3303 0.3022 0.3022 0.2839 0.2717 0.2540 0.2517 0.2454
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65574792
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.03922049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71887270
PAW double counting = 61441.76517245 -59820.10717845
entropy T*S EENTRO = -0.00124066
eigenvalues EBANDS = -2576.94998725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95697986 eV
energy without entropy = -416.95573920 energy(sigma->0) = -416.95656631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.9437884E-04 (-0.5419837E-07)
number of electron 674.0000010 magnetization -0.0042467
augmentation part 200.2078300 magnetization -0.0024214
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.032520 electrons x Angstroem
Tr[quadrupol] -14358.202284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.928757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43441E-03 rms(broyden)= 0.43312E-03
rms(prec ) = 0.49855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
12.2598 4.7787 4.7787 3.0353 2.1414 1.8309 1.8309 1.2918 1.2918 1.4347
1.1155 0.7342 0.7342 0.9056 0.7595 0.7172 0.7172 0.0340 0.6439 0.6105
0.4159 0.4159 0.4499 0.4499 0.3837 0.1667 0.1682 0.1768 0.1840 0.1975
0.3442 0.3442 0.3204 0.3061 0.3061 0.2305 0.2829 0.2709 0.2525 0.2525
0.2464 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58104944
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.03104679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71871189
PAW double counting = 61441.75147289 -59820.09326948
entropy T*S EENTRO = -0.00124053
eigenvalues EBANDS = -2576.88360558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95707424 eV
energy without entropy = -416.95583371 energy(sigma->0) = -416.95666073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3226
total energy-change (2. order) :-0.6211679E-04 (-0.4129797E-07)
number of electron 674.0000010 magnetization -0.0043028
augmentation part 200.2078108 magnetization -0.0029940
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.032873 electrons x Angstroem
Tr[quadrupol] -14358.189818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.753496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32264E-03 rms(broyden)= 0.32091E-03
rms(prec ) = 0.38716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
12.3140 4.9046 4.9046 3.5775 2.1505 1.9639 1.9639 1.2917 1.2917 1.4309
1.0627 0.7638 0.7638 0.8880 0.8880 0.6779 0.6779 0.6620 0.0340 0.6217
0.5436 0.4189 0.4189 0.4599 0.3901 0.1667 0.1681 0.1768 0.1823 0.1880
0.3582 0.3416 0.3416 0.3115 0.3037 0.2967 0.2852 0.2323 0.2708 0.2524
0.2524 0.2456 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40578769
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.03350302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71871750
PAW double counting = 61441.76924536 -59820.11102413
entropy T*S EENTRO = -0.00123986
eigenvalues EBANDS = -2576.70597381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95713635 eV
energy without entropy = -416.95589649 energy(sigma->0) = -416.95672307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2866
total energy-change (2. order) :-0.3949343E-04 (-0.2179936E-07)
number of electron 674.0000010 magnetization -0.0027475
augmentation part 200.2078140 magnetization -0.0015448
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.033098 electrons x Angstroem
Tr[quadrupol] -14358.182436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.666757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24141E-03 rms(broyden)= 0.23908E-03
rms(prec ) = 0.24328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
12.3232 4.9625 4.9625 3.8418 2.1723 2.0461 2.0461 1.4536 1.4536 1.4271
1.0026 1.0026 0.9793 0.6927 0.6927 0.7454 0.6765 0.6765 0.6866 0.6210
0.5780 0.0313 0.4173 0.4173 0.4454 0.3855 0.3535 0.3468 0.3468 0.1668
0.1687 0.1762 0.1814 0.1814 0.2072 0.3111 0.3070 0.2848 0.2793 0.2698
0.2561 0.2505 0.2448 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31904886
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.01101289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71859568
PAW double counting = 61441.77438168 -59820.11611190
entropy T*S EENTRO = -0.00124098
eigenvalues EBANDS = -2576.64169022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95717585 eV
energy without entropy = -416.95593487 energy(sigma->0) = -416.95676219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.3439229E-04 (-0.3022829E-07)
number of electron 674.0000010 magnetization -0.0000815
augmentation part 200.2078031 magnetization 0.0006856
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.033385 electrons x Angstroem
Tr[quadrupol] -14358.175530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.581607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17157E-03 rms(broyden)= 0.16828E-03
rms(prec ) = 0.20594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
12.0631 5.4893 5.2189 3.6171 2.1507 2.1507 1.8692 1.3731 0.9660 0.9660
1.0656 1.0656 0.7965 0.6235 0.6235 0.0257 0.6581 0.6375 0.5861 0.4300
0.4300 0.4958 0.4221 0.3945 0.3843 0.1680 0.1667 0.1808 0.1830 0.3268
0.3152 0.3102 0.2242 0.2916 0.2809 0.2723 0.2565 0.2565 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23389808
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.00380686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71855801
PAW double counting = 61441.79348499 -59820.13530129
entropy T*S EENTRO = -0.00124167
eigenvalues EBANDS = -2576.56365542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95721024 eV
energy without entropy = -416.95596857 energy(sigma->0) = -416.95679635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3049
total energy-change (2. order) :-0.1803700E-04 (-0.2899795E-07)
number of electron 674.0000010 magnetization -0.0005432
augmentation part 200.2077846 magnetization -0.0004338
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033519 electrons x Angstroem
Tr[quadrupol] -14358.164094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.387924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74340E-04 rms(broyden)= 0.66399E-04
rms(prec ) = 0.85182E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
12.1510 5.9773 5.2096 3.6237 2.2287 2.1559 1.9265 1.3878 1.3878 1.0131
1.0131 1.0253 0.7777 0.5974 0.5974 0.0257 0.6656 0.6656 0.6050 0.6050
0.4858 0.3832 0.3832 0.4210 0.3908 0.3799 0.1679 0.1667 0.1836 0.1804
0.3325 0.2219 0.3180 0.3074 0.2932 0.2819 0.2723 0.2586 0.2586 0.2456
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04021458
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.01233922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71861311
PAW double counting = 61441.81061696 -59820.15254631
entropy T*S EENTRO = -0.00124222
eigenvalues EBANDS = -2576.36139910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95722828 eV
energy without entropy = -416.95598606 energy(sigma->0) = -416.95681420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.1284419E-04 (-0.1630294E-07)
number of electron 674.0000010 magnetization -0.0011127
augmentation part 200.2077855 magnetization -0.0009350
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033601 electrons x Angstroem
Tr[quadrupol] -14358.158266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.291097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61923E-04 rms(broyden)= 0.52128E-04
rms(prec ) = 0.65471E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
12.1846 6.6869 5.3153 3.6739 2.5802 2.0146 1.9637 1.7719 1.3952 1.0559
1.0559 0.9509 0.6302 0.6302 0.7126 0.7126 0.6793 0.6793 0.0255 0.6127
0.4101 0.4101 0.4733 0.4733 0.4125 0.3948 0.3722 0.1680 0.1667 0.1766
0.1831 0.2202 0.3176 0.3176 0.3075 0.2935 0.2773 0.2562 0.2562 0.2444
0.2462 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94338729
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403713.00391299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71856316
PAW double counting = 61441.80163342 -59820.14357142
entropy T*S EENTRO = -0.00124231
eigenvalues EBANDS = -2576.27295219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95724112 eV
energy without entropy = -416.95599881 energy(sigma->0) = -416.95682702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2705
total energy-change (2. order) :-0.1330249E-04 (-0.1767879E-07)
number of electron 674.0000010 magnetization -0.0011200
augmentation part 200.2077908 magnetization -0.0008624
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.033714 electrons x Angstroem
Tr[quadrupol] -14358.121930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.591293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11412E-03 rms(broyden)= 0.10912E-03
rms(prec ) = 0.15008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
12.1874 6.8816 5.5763 3.6670 2.7203 2.0760 1.9511 1.8578 1.3967 1.0283
1.0283 0.9186 0.8322 0.8322 0.6085 0.6085 0.6702 0.6429 0.6429 0.0252
0.5313 0.5313 0.3878 0.3878 0.4223 0.4039 0.3825 0.1680 0.1666 0.1814
0.1748 0.2689 0.2689 0.2248 0.3236 0.3197 0.3075 0.2887 0.2777 0.2440
0.2456 0.2615 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24358306
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.99949705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71852383
PAW double counting = 61441.78738585 -59820.12935298
entropy T*S EENTRO = -0.00124199
eigenvalues EBANDS = -2575.57750905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95725442 eV
energy without entropy = -416.95601243 energy(sigma->0) = -416.95684043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.5380658E-05 (-0.1253455E-07)
number of electron 674.0000010 magnetization -0.0011200
augmentation part 200.2077908 magnetization -0.0008624
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.033662 electrons x Angstroem
Tr[quadrupol] -14358.111263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.389514 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04180428
Ewald energy TEWEN = 353839.05022061
-Hartree energ DENC = -403712.99269246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71849112
PAW double counting = 61441.78422468 -59820.12614894
entropy T*S EENTRO = -0.00124250
eigenvalues EBANDS = -2575.38254991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95725980 eV
energy without entropy = -416.95601731 energy(sigma->0) = -416.95684564
--------------------------------------------------------------------------------------------------------
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 -73.9248 2 -73.9170 3 -73.9181 4 -73.9284 5 -73.9249
6 -73.9280 7 -73.9224 8 -73.9275 9 -73.9352 10 -73.9158
11 -73.9268 12 -73.9140 13 -73.9313 14 -73.9255 15 -73.9293
16 -73.9189 17 -74.4389 18 -74.4527 19 -74.4338 20 -74.4392
21 -74.4373 22 -74.4488 23 -74.4340 24 -74.4516 25 -74.4402
26 -74.4381 27 -74.4429 28 -74.4391 29 -74.4512 30 -74.4470
31 -74.4463 32 -74.4480 33 -74.4603 34 -74.4383 35 -74.4648
36 -74.4444 37 -74.4382 38 -74.4306 39 -74.4416 40 -74.4426
41 -74.4396 42 -74.4369 43 -74.4420 44 -74.4324 45 -74.4277
46 -74.4408 47 -74.4675 48 -74.4320 49 -73.9329 50 -73.9151
51 -73.9571 52 -73.9285 53 -73.9919 54 -73.8946 55 -73.9347
56 -73.9269 57 -73.9258 58 -73.9233 59 -73.9262 60 -73.9238
61 -73.9334 62 -73.9633 63 -73.9072 64 -73.9335 65 -40.3187
66 -39.9935 67 -39.6321 68 -40.1169 69 -76.6962 70 -76.3471
71 -76.7825 72 -75.9166 73 -95.0040
E-fermi : -0.2739 XC(G=0): -5.1301 alpha+bet : -5.3832
Fermi energy: -0.2738583471
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4169 1.00000
2 -20.9420 1.00000
3 -20.8198 1.00000
4 -20.3765 1.00000
5 -12.2500 1.00000
6 -9.8753 1.00000
7 -9.6809 1.00000
8 -8.6548 1.00000
9 -8.5098 1.00000
10 -8.0373 1.00000
11 -8.0335 1.00000
12 -8.0325 1.00000
13 -8.0312 1.00000
14 -8.0298 1.00000
15 -8.0250 1.00000
16 -7.4144 1.00000
17 -7.3520 1.00000
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19 -7.1040 1.00000
20 -7.1012 1.00000
21 -7.0968 1.00000
22 -6.9636 1.00000
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27 -6.9423 1.00000
28 -6.9393 1.00000
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31 -6.8135 1.00000
32 -6.5011 1.00000
33 -6.4979 1.00000
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35 -6.4403 1.00000
36 -6.2239 1.00000
37 -6.1989 1.00000
38 -6.1968 1.00000
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40 -6.1929 1.00000
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55 -6.0310 1.00000
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60 -5.8797 1.00000
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63 -5.8312 1.00000
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67 -5.7099 1.00000
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74 -5.3590 1.00000
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81 -5.2261 1.00000
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83 -5.2044 1.00000
84 -5.1956 1.00000
85 -5.1935 1.00000
86 -5.1920 1.00000
87 -5.1805 1.00000
88 -5.1586 1.00000
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90 -5.1530 1.00000
91 -5.1520 1.00000
92 -5.1507 1.00000
93 -5.1340 1.00000
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204 -3.0600 1.00000
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256 -1.8427 1.00000
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275 -1.5573 1.00000
276 -1.5442 1.00000
277 -1.5407 1.00000
278 -1.5353 1.00000
279 -1.5318 1.00000
280 -1.5017 1.00000
281 -1.4963 1.00000
282 -1.4886 1.00000
283 -1.4860 1.00000
284 -1.4810 1.00000
285 -1.4711 1.00000
286 -1.4619 1.00000
287 -1.4516 1.00000
288 -1.3569 1.00000
289 -1.3362 1.00000
290 -1.3336 1.00000
291 -1.3285 1.00000
292 -1.3252 1.00000
293 -1.3183 1.00000
294 -1.3142 1.00000
295 -1.2194 1.00000
296 -1.2161 1.00000
297 -1.2120 1.00000
298 -1.0427 1.00000
299 -1.0289 1.00000
300 -1.0120 1.00000
301 -0.8147 1.00000
302 -0.8096 1.00000
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72182
E6 (eV) : -19.9452
E8 (eV) : -17.7766
% 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 389301.04362388747.59331************ -343.63895 -214.44986 -45.23897
Hartree399540.16882399119.40514************ -248.68475 -175.79059 13.02787
E(xc) -2990.98538 -2991.37217 -3009.39576 -0.38200 -0.21922 -0.29641
Local ************************807003.94975 574.03781 386.22548 22.33474
n-local 308.18743 301.93362 239.67783 2.02535 2.22712 0.39362
augment 3336.08050 3338.51669 3449.86459 0.34111 -0.93765 -0.31483
Kinetic 9864.23105 9877.28462 10141.97855 15.37446 4.08814 10.50270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69362 -39.62531 -26.77074 0.02429 0.01751 -0.01882
-------------------------------------------------------------------------------------
Total -66.92579 -66.16716 -3.48854 -0.90267 1.16094 0.38989
in kB -34.67138 -34.27836 -1.80726 -0.46763 0.60143 0.20199
external pressure = -23.59 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.723E+00 -.139E-01 0.287E+04 0.709E+00 0.391E-01 -.287E+04 0.159E-01 -.270E-01 -.103E+01 0.684E-04 0.309E-03 -.862E-03
0.274E+00 -.630E+00 0.287E+04 -.264E+00 0.624E+00 -.287E+04 -.920E-02 0.540E-02 -.998E+00 -.610E-04 0.131E-03 -.655E-03
-.792E-01 -.824E+00 0.288E+04 0.106E+00 0.833E+00 -.287E+04 -.253E-01 -.986E-02 -.103E+01 -.246E-03 0.284E-03 -.829E-03
0.121E+01 -.186E+01 0.287E+04 -.120E+01 0.186E+01 -.287E+04 -.765E-02 -.529E-02 -.102E+01 0.204E-03 -.246E-03 -.746E-03
0.101E+01 0.155E+01 0.287E+04 -.103E+01 -.152E+01 -.287E+04 0.120E-01 -.243E-01 -.104E+01 0.527E-03 0.134E-03 -.904E-03
0.648E+00 0.135E+01 0.287E+04 -.638E+00 -.132E+01 -.287E+04 -.960E-02 -.268E-01 -.108E+01 0.330E-03 -.220E-03 -.109E-02
-.841E+00 0.229E+01 0.287E+04 0.851E+00 -.226E+01 -.287E+04 -.874E-02 -.323E-01 -.105E+01 -.935E-04 0.293E-03 -.115E-02
0.174E+01 0.828E+00 0.287E+04 -.172E+01 -.825E+00 -.287E+04 -.146E-01 -.461E-02 -.104E+01 0.403E-03 -.317E-04 -.691E-03
-.449E-01 -.206E+01 0.287E+04 0.490E-01 0.207E+01 -.287E+04 -.175E-02 -.377E-02 -.102E+01 0.652E-04 -.482E-03 -.890E-03
0.122E+00 -.149E+01 0.288E+04 -.149E+00 0.151E+01 -.287E+04 0.291E-01 -.131E-01 -.103E+01 0.254E-03 -.112E-03 -.687E-03
-.151E+01 -.765E+00 0.287E+04 0.149E+01 0.759E+00 -.287E+04 0.209E-01 0.605E-02 -.100E+01 -.208E-03 -.125E-03 -.779E-03
0.562E+00 -.205E+01 0.288E+04 -.557E+00 0.206E+01 -.288E+04 -.272E-02 -.128E-01 -.102E+01 -.764E-04 -.140E-03 -.666E-03
-.166E+01 0.151E+01 0.287E+04 0.166E+01 -.151E+01 -.287E+04 0.485E-02 -.283E-02 -.107E+01 -.354E-03 -.139E-03 -.107E-02
-.914E+00 0.154E+01 0.288E+04 0.929E+00 -.151E+01 -.287E+04 -.117E-01 -.253E-01 -.104E+01 -.530E-03 0.242E-03 -.854E-03
-.718E+00 0.117E+01 0.287E+04 0.718E+00 -.118E+01 -.287E+04 0.101E-02 0.739E-02 -.993E+00 -.380E-03 0.467E-04 -.680E-03
0.876E+00 0.755E+00 0.288E+04 -.884E+00 -.736E+00 -.288E+04 0.924E-02 -.200E-01 -.103E+01 0.967E-04 0.565E-04 -.595E-03
0.437E+00 -.197E+01 0.106E+04 -.443E+00 0.199E+01 -.106E+04 0.761E-02 -.130E-01 -.373E+00 0.912E-04 0.105E-03 -.353E-02
-.188E+01 0.478E+00 0.107E+04 0.188E+01 -.457E+00 -.107E+04 -.470E-03 -.226E-01 -.425E+00 0.405E-03 0.450E-03 -.368E-02
-.268E+01 -.244E+01 0.107E+04 0.268E+01 0.248E+01 -.107E+04 0.226E-02 -.405E-01 -.364E+00 -.841E-04 0.574E-03 -.357E-02
0.410E+01 0.670E+00 0.107E+04 -.408E+01 -.637E+00 -.107E+04 -.135E-01 -.338E-01 -.335E+00 0.509E-03 0.454E-04 -.366E-02
-.273E+00 0.151E+01 0.106E+04 0.268E+00 -.152E+01 -.106E+04 0.611E-02 0.656E-02 -.390E+00 -.387E-03 0.406E-04 -.342E-02
0.298E+01 0.411E+01 0.107E+04 -.294E+01 -.411E+01 -.107E+04 -.384E-01 0.212E-02 -.391E+00 0.473E-04 -.394E-04 -.355E-02
0.521E+00 -.153E+01 0.107E+04 -.503E+00 0.154E+01 -.106E+04 -.199E-01 -.174E-01 -.357E+00 0.350E-03 -.309E-04 -.343E-02
0.170E+01 0.228E+01 0.106E+04 -.163E+01 -.228E+01 -.106E+04 -.754E-01 -.236E-02 -.434E+00 0.811E-03 -.140E-03 -.357E-02
-.384E+01 0.542E+00 0.108E+04 0.382E+01 -.495E+00 -.108E+04 0.249E-01 -.471E-01 -.399E+00 -.524E-03 0.474E-03 -.377E-02
-.582E+00 -.574E+01 0.107E+04 0.590E+00 0.574E+01 -.107E+04 -.827E-02 -.493E-02 -.349E+00 -.835E-04 0.569E-04 -.366E-02
0.155E+01 0.768E+00 0.108E+04 -.155E+01 -.768E+00 -.108E+04 -.244E-02 -.617E-03 -.327E+00 -.389E-03 0.563E-04 -.375E-02
0.272E+01 -.529E+01 0.107E+04 -.272E+01 0.528E+01 -.107E+04 0.233E-02 0.591E-02 -.357E+00 0.765E-04 -.382E-03 -.367E-02
-.297E+01 0.369E+01 0.106E+04 0.296E+01 -.369E+01 -.106E+04 0.462E-02 -.220E-02 -.408E+00 -.389E-04 -.139E-03 -.365E-02
-.327E+00 0.558E+00 0.106E+04 0.312E+00 -.577E+00 -.106E+04 0.165E-01 0.199E-01 -.427E+00 -.343E-03 -.483E-03 -.353E-02
-.126E+01 0.536E+01 0.107E+04 0.121E+01 -.537E+01 -.107E+04 0.512E-01 0.490E-02 -.411E+00 -.820E-03 -.425E-04 -.360E-02
0.204E+00 -.282E+01 0.105E+04 -.196E+00 0.273E+01 -.105E+04 -.794E-02 0.942E-01 -.507E+00 0.380E-03 -.549E-03 -.357E-02
0.937E+01 0.175E+02 -.742E+03 -.934E+01 -.175E+02 0.741E+03 -.336E-01 0.502E-03 0.324E+00 -.438E-03 -.221E-03 -.406E-02
0.155E+02 -.514E+01 -.735E+03 -.155E+02 0.514E+01 0.734E+03 0.704E-02 -.292E-02 0.368E+00 -.185E-04 -.602E-04 -.421E-02
0.103E+02 0.967E+01 -.765E+03 -.103E+02 -.966E+01 0.765E+03 0.360E-01 -.123E-01 0.378E+00 0.443E-03 -.221E-03 -.397E-02
0.262E+01 -.329E+01 -.763E+03 -.265E+01 0.326E+01 0.763E+03 0.275E-01 0.320E-01 0.419E+00 0.339E-03 0.285E-03 -.394E-02
0.255E+01 0.140E+02 -.777E+03 -.252E+01 -.140E+02 0.777E+03 -.248E-01 0.775E-02 0.373E+00 -.576E-03 -.281E-03 -.375E-02
-.400E+01 -.551E+01 -.779E+03 0.400E+01 0.550E+01 0.779E+03 0.221E-02 0.844E-02 0.401E+00 -.107E-03 0.411E-03 -.388E-02
0.298E+01 0.601E+01 -.780E+03 -.298E+01 -.604E+01 0.780E+03 0.717E-03 0.242E-01 0.387E+00 -.103E-04 -.946E-04 -.394E-02
0.697E+01 -.614E+01 -.773E+03 -.695E+01 0.620E+01 0.773E+03 -.169E-01 -.597E-01 0.392E+00 -.145E-03 -.120E-03 -.387E-02
-.163E+02 -.694E+01 -.747E+03 0.163E+02 0.691E+01 0.746E+03 -.127E-01 0.335E-01 0.427E+00 -.118E-04 0.613E-03 -.377E-02
-.931E+01 0.143E+02 -.742E+03 0.941E+01 -.143E+02 0.742E+03 -.935E-01 0.626E-02 0.457E+00 -.461E-03 -.764E-04 -.366E-02
-.241E+01 -.847E+01 -.721E+03 0.239E+01 0.849E+01 0.721E+03 0.212E-01 -.130E-01 0.288E+00 -.307E-03 0.279E-03 -.405E-02
-.971E+01 0.572E+01 -.772E+03 0.968E+01 -.577E+01 0.772E+03 0.212E-01 0.545E-01 0.394E+00 0.459E-03 -.775E-04 -.359E-02
-.662E+01 -.161E+02 -.756E+03 0.662E+01 0.161E+02 0.755E+03 0.739E-03 -.670E-01 0.439E+00 0.114E-03 0.400E-03 -.393E-02
-.165E+01 -.200E+01 -.785E+03 0.162E+01 0.200E+01 0.785E+03 0.230E-01 -.540E-02 0.385E+00 0.586E-03 -.280E-03 -.374E-02
0.400E+01 -.197E+02 -.774E+03 -.401E+01 0.196E+02 0.774E+03 0.858E-03 0.110E+00 0.198E+00 0.137E-03 -.959E-04 -.394E-02
-.376E+01 0.600E+01 -.782E+03 0.378E+01 -.599E+01 0.782E+03 -.157E-01 -.117E-01 0.378E+00 0.117E-06 -.465E-03 -.354E-02
0.102E+02 0.593E+02 -.243E+04 -.101E+02 -.598E+02 0.243E+04 -.117E+00 0.477E+00 0.130E+01 -.194E-03 -.721E-04 -.103E-02
0.273E+02 0.596E+02 -.260E+04 -.273E+02 -.597E+02 0.260E+04 -.314E-01 0.140E+00 0.998E+00 -.232E-03 -.218E-03 -.128E-02
0.702E+02 0.563E+02 -.250E+04 -.706E+02 -.572E+02 0.250E+04 0.434E+00 0.838E+00 0.219E+01 -.348E-04 -.248E-03 -.128E-02
-.114E+02 0.666E+02 -.258E+04 0.114E+02 -.667E+02 0.258E+04 -.261E-01 0.261E-01 0.856E+00 -.190E-03 -.262E-03 -.916E-03
0.245E+02 -.827E+02 -.246E+04 -.242E+02 0.835E+02 0.245E+04 -.362E+00 -.807E+00 0.235E+01 0.445E-05 0.123E-03 -.117E-02
0.124E+02 -.252E+02 -.262E+04 -.124E+02 0.253E+02 0.262E+04 0.593E-01 -.887E-01 0.906E+00 -.398E-04 -.272E-04 -.108E-02
0.530E+02 -.262E+02 -.257E+04 -.534E+02 0.265E+02 0.257E+04 0.391E+00 -.232E+00 0.122E+01 -.144E-04 0.134E-03 -.126E-02
0.876E+01 0.794E+01 -.264E+04 -.879E+01 -.790E+01 0.264E+04 0.229E-01 -.488E-01 0.986E+00 -.155E-03 0.770E-04 -.125E-02
0.121E+02 0.163E+02 -.264E+04 -.122E+02 -.164E+02 0.264E+04 0.389E-01 0.109E+00 0.996E+00 0.217E-03 -.200E-03 -.129E-02
-.212E+01 0.126E+02 -.261E+04 0.201E+01 -.126E+02 0.261E+04 0.111E+00 0.161E-01 0.100E+01 0.234E-03 -.924E-04 -.105E-02
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.262E+04 0.250E-01 0.147E-01 0.962E+00 0.204E-03 -.233E-03 -.946E-03
-.795E+02 0.236E+02 -.253E+04 0.795E+02 -.237E+02 0.253E+04 -.102E-01 0.478E-01 0.392E+00 -.682E-05 0.322E-04 -.770E-03
-.143E+02 -.249E+02 -.263E+04 0.143E+02 0.249E+02 0.263E+04 -.231E-01 -.349E-01 0.981E+00 -.107E-04 0.215E-03 -.139E-02
-.466E+02 -.808E+02 -.247E+04 0.469E+02 0.808E+02 0.247E+04 -.379E+00 0.108E-01 0.402E+00 -.161E-04 0.344E-03 -.112E-02
-.642E+01 -.553E+02 -.261E+04 0.649E+01 0.554E+02 0.261E+04 -.712E-01 -.126E+00 0.990E+00 0.205E-03 0.940E-04 -.124E-02
-.378E+02 -.284E+02 -.261E+04 0.378E+02 0.284E+02 0.261E+04 -.246E-01 -.258E-01 0.936E+00 0.214E-04 0.344E-03 -.111E-02
-.166E+02 0.217E+02 -.213E+03 0.161E+02 -.214E+02 0.206E+03 0.814E+00 -.155E+01 0.712E+01 -.120E-04 0.387E-05 0.132E-03
-.638E+02 -.228E+02 -.249E+03 0.685E+02 0.236E+02 0.245E+03 -.434E+01 -.739E+00 0.511E+01 -.717E-05 -.654E-07 0.124E-03
-.279E+02 0.340E+02 -.319E+03 0.346E+02 -.376E+02 0.322E+03 -.660E+01 0.359E+01 -.324E+01 0.243E-04 -.127E-04 0.135E-03
0.251E+02 -.901E+02 -.335E+03 -.257E+02 0.978E+02 0.339E+03 0.552E+00 -.764E+01 -.321E+01 0.128E-04 0.266E-05 0.122E-03
-.324E+02 -.167E+03 -.166E+04 0.237E+01 0.177E+03 0.166E+04 0.294E+02 -.943E+01 0.291E+01 -.155E-04 -.286E-04 0.773E-03
0.171E+03 -.345E+01 -.181E+04 -.200E+03 -.173E+02 0.179E+04 0.290E+02 0.208E+02 0.257E+02 0.918E-04 -.568E-04 0.803E-03
-.187E+03 0.264E+03 -.168E+04 0.206E+03 -.299E+03 0.170E+04 -.186E+02 0.352E+02 -.216E+02 -.915E-04 0.558E-04 0.678E-03
0.257E+03 0.532E+02 -.168E+04 -.304E+03 -.618E+02 0.169E+04 0.477E+02 0.863E+01 -.139E+02 0.198E-04 -.281E-04 0.672E-03
-.192E+03 -.128E+03 -.175E+04 0.195E+03 0.137E+03 0.177E+04 -.386E+01 -.881E+01 -.160E+02 -.537E-04 -.448E-04 0.652E-03
-----------------------------------------------------------------------------------------------
-.740E+02 -.403E+02 0.166E+02 -.853E-13 -.227E-12 -.127E-10 0.740E+02 0.403E+02 -.164E+02 -.312E-04 -.107E-03 -.147E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00193 6.36546 0.01870 0.001328 -0.001466 -0.006796
9.61867 8.76657 0.01636 0.001242 -0.000711 -0.004554
8.23235 6.36654 0.01765 0.001736 -0.000876 -0.006771
6.84472 8.76674 0.02591 0.002219 -0.001151 -0.003559
12.38725 3.96439 0.02008 0.000796 0.000038 -0.003780
11.00375 1.56242 0.03041 0.000772 0.000561 -0.003638
9.61784 3.96426 0.02096 0.001588 -0.000137 -0.005149
2.68862 1.56508 0.01919 0.002390 -0.001643 -0.006878
15.16061 8.76625 0.03167 0.002359 -0.000522 -0.002102
13.77251 6.36719 0.01640 0.002925 -0.000856 -0.002975
12.38754 8.76597 0.02371 0.001824 -0.000283 -0.002693
5.45945 6.36627 0.01539 0.002497 0.000132 -0.005228
8.23112 1.56275 0.02602 0.002054 0.000188 -0.004942
6.84683 3.96378 0.01910 0.002228 -0.000065 -0.008566
5.45992 1.56286 0.02350 0.000328 -0.000747 -0.010067
4.07341 3.96414 0.01390 0.001454 -0.001014 -0.008738
12.38777 7.16064 2.31605 0.001614 -0.000225 -0.006890
11.00272 4.75741 2.31607 0.000488 -0.001195 -0.005547
9.61782 7.16389 2.31245 0.000327 -0.000428 -0.008100
13.77436 4.75996 2.30654 0.000326 -0.001182 -0.007357
11.00303 9.56098 2.32233 0.000057 0.000762 -0.007263
4.07551 2.36073 2.31514 -0.003605 -0.001760 -0.012688
8.23368 9.56487 2.31390 -0.001241 -0.000455 -0.007067
12.39226 2.35733 2.32067 -0.002570 -0.000977 -0.009323
8.23086 4.76060 2.31142 -0.002608 -0.000101 -0.004732
6.84355 7.16063 2.31426 -0.000139 -0.000971 -0.003639
5.45840 4.75947 2.30548 -0.002634 -0.000595 -0.011090
15.16080 7.15872 2.31714 0.001652 0.000071 -0.001846
9.61886 2.35604 2.32130 0.000574 0.001307 -0.003682
13.77368 9.56027 2.32592 0.001520 0.000168 -0.005361
6.84517 2.35871 2.31877 -0.000577 -0.001085 -0.011786
16.54723 9.55402 2.33441 0.000248 -0.001297 -0.005257
5.45993 3.15135 4.56701 -0.005131 -0.004070 -0.016460
4.06889 5.55258 4.55430 -0.000769 -0.001176 -0.000920
2.68190 3.15184 4.57006 -0.007471 -0.000865 -0.013352
12.38327 5.55058 4.56581 -0.001566 0.001109 -0.007392
6.84646 0.75619 4.58391 0.000743 0.000733 -0.009888
11.00208 7.95607 4.57784 -0.001317 -0.003599 -0.008171
4.07206 0.75716 4.57890 -0.001054 -0.002502 -0.010416
13.77323 7.96102 4.57602 -0.000781 -0.000623 -0.005148
9.61931 5.55236 4.56564 -0.009936 0.000232 0.009240
8.23895 3.15145 4.56988 0.002211 0.002603 -0.000647
6.84340 5.55453 4.55835 -0.001537 0.003711 0.008988
11.00211 3.14802 4.57890 -0.009215 0.005060 0.004337
8.23070 7.96712 4.56281 0.000086 -0.017377 0.011882
1.29883 0.75348 4.58361 -0.003894 -0.001060 -0.009516
5.45870 7.94738 4.59313 -0.000708 -0.006293 0.003662
9.61792 0.75194 4.58866 -0.000452 -0.000865 -0.007024
6.84800 3.93454 6.84049 0.001079 -0.005034 -0.013487
5.45620 1.54324 6.88034 0.000271 -0.000768 -0.013198
4.05313 3.93379 6.83455 0.001001 -0.008186 -0.012562
8.23034 1.54769 6.88715 -0.000935 0.001380 -0.007822
5.45209 6.34226 6.85858 -0.001794 -0.013312 0.020133
15.15263 8.75330 6.88958 -0.002896 -0.001669 -0.008499
13.75139 6.35709 6.83989 -0.003077 -0.004713 -0.005890
12.38298 8.75501 6.88276 -0.001147 -0.002247 -0.010281
2.67902 1.54321 6.87999 -0.002718 -0.002081 -0.014195
12.37652 3.94855 6.87333 -0.006046 -0.002478 -0.010453
10.99729 1.54897 6.88730 -0.005558 0.005972 -0.011717
9.61710 3.94876 6.88296 -0.017052 0.011351 0.031199
9.61504 8.75449 6.87614 -0.006380 -0.008560 -0.011466
8.24302 6.36330 6.83321 -0.002512 -0.020166 0.022574
6.84578 8.75364 6.88144 0.001147 -0.012358 -0.010990
10.99929 6.35223 6.87428 -0.008686 -0.004016 -0.000711
8.38511 3.51300 9.66204 0.328236 -1.224057 0.363997
8.28309 5.35949 8.87949 0.311965 0.016697 0.499711
5.53490 4.89661 9.61195 0.083790 0.048460 0.088528
4.69291 6.19770 9.60196 -0.088003 0.056584 0.131905
7.60333 5.26344 9.62282 -0.634553 0.451859 0.348917
4.73656 5.30536 9.21422 -0.101662 0.126568 -0.045351
8.50798 3.28155 10.63498 -0.066522 0.274591 -0.704476
6.40301 4.39049 11.53265 0.436740 -0.006452 -0.036259
7.80233 4.64258 11.19996 -0.195067 0.364135 -0.340716
-----------------------------------------------------------------------------------
total drift: -0.000200 0.000001 -0.003893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6790752203 eV
energy without entropy= -454.6778327242 energy(sigma->0) = -454.67866105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 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 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.835
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 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
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 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
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 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.374 0.215 7.215 7.804
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.210 7.791
52 0.376 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.212 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.218 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.381 0.224 7.213 7.818
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.127 0.640 0.354 2.121
66 1.114 0.646 0.322 2.082
67 1.157 0.647 0.351 2.155
68 1.178 0.628 0.353 2.160
69 0.150 0.634 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.152 0.630 0.000 0.782
72 0.154 0.625 0.000 0.779
73 0.524 0.670 0.095 1.289
--------------------------------------------------
tot 29.39 21.37 462.32 513.08
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6028.911
User time (sec): 4844.495
System time (sec): 1184.415
Elapsed time (sec): 6031.376
Maximum memory used (kb): 220212.
Average memory used (kb): N/A
Minor page faults: 247818
Major page faults: 0
Voluntary context switches: 3411