iterations/neb2_max2_image05_iter13_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 06:35:05
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 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 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 2 2.77 6 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 8 2.77 13 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 22 2.77 24 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 39 2.77 21 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 36 2.77 37 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 48 2.77 24 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 26 2.76 46 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 61 2.77 62 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 60 2.77 61 2.77 56 2.77 38 2.80 41 2.81
36 2.81
65 0.574 0.365 0.333- 71 0.99 73 1.99 66 2.02
66 0.468 0.559 0.306- 69 1.01 65 2.02 62 2.28
67 0.244 0.510 0.331- 70 0.98 68 1.55
68 0.100 0.646 0.331- 70 0.97 67 1.55
69 0.412 0.547 0.331- 66 1.01
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.366- 65 0.99
72 0.350 0.457 0.397-
73 0.461 0.484 0.385- 65 1.99
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)
0.660861380 0.662957580 0.000636320
0.411056400 0.913035390 0.000558210
0.410997450 0.663073990 0.000598940
0.160850190 0.913051440 0.000886540
0.910845950 0.412891090 0.000686350
0.911139500 0.162727220 0.001043500
0.661062210 0.412876440 0.000714510
0.161012300 0.163000190 0.000657130
0.910939950 0.913002120 0.001085760
0.910671060 0.663139410 0.000560940
0.660833290 0.912972920 0.000813010
0.160905870 0.663048270 0.000523060
0.661045080 0.162759680 0.000890320
0.411152580 0.412826490 0.000647270
0.411082380 0.162768670 0.000799940
0.160980590 0.412862980 0.000469670
0.744449520 0.745781640 0.079712900
0.744668140 0.495485650 0.079712670
0.494442560 0.746118720 0.079584840
0.994529400 0.495750120 0.079385960
0.494548210 0.995781790 0.079928560
0.244662630 0.245871510 0.079681490
0.244554790 0.996187430 0.079637540
0.994976750 0.245517430 0.079870580
0.494485240 0.495813730 0.079549900
0.244376730 0.745775970 0.079649590
0.244473820 0.495698100 0.079342130
0.994663060 0.745583130 0.079752540
0.744890410 0.245390250 0.079896490
0.744490340 0.995705570 0.080053450
0.494583490 0.245659170 0.079801270
0.994975940 0.995056170 0.080343840
0.328352230 0.328203190 0.157182550
0.077842320 0.578302950 0.156756350
0.077756250 0.328265120 0.157294340
0.827877940 0.578101870 0.157150620
0.578150770 0.078760430 0.157772060
0.578040900 0.828622680 0.157562890
0.327857730 0.078859590 0.157598670
0.827727010 0.829145330 0.157503040
0.578493070 0.578274920 0.157141440
0.579013570 0.328227970 0.157289410
0.327982830 0.578510850 0.156888170
0.828409640 0.327875410 0.157603690
0.327490710 0.829786180 0.157040690
0.077903780 0.078482350 0.157761150
0.078492570 0.827726270 0.158089500
0.828342520 0.078320060 0.157936090
0.412757210 0.409777810 0.235422960
0.411768260 0.160717800 0.236814850
0.160723770 0.409713440 0.235244300
0.661754520 0.161195250 0.237050140
0.161476390 0.660549370 0.236073250
0.910881190 0.911659780 0.237134080
0.909278970 0.662087970 0.235428320
0.660987140 0.911832890 0.236899510
0.161273150 0.160728600 0.236801120
0.910698880 0.411244860 0.236574440
0.911247650 0.161340090 0.237052490
0.661767090 0.411290670 0.236918530
0.411349540 0.911797090 0.236670150
0.412150500 0.662713750 0.235208650
0.161611980 0.911694600 0.236851690
0.661306720 0.661586540 0.236612790
0.573648990 0.365067150 0.332984150
0.468085700 0.559081370 0.305941090
0.244350670 0.510181830 0.330846870
0.100265900 0.645554480 0.330583710
0.411669710 0.547044890 0.331017150
0.150698320 0.552695330 0.317209270
0.596428140 0.342011300 0.365824810
0.349749220 0.457041680 0.397255720
0.461293480 0.484075450 0.385315500
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)
0.66086138 0.66295758 0.00063632
0.41105640 0.91303539 0.00055821
0.41099745 0.66307399 0.00059894
0.16085019 0.91305144 0.00088654
0.91084595 0.41289109 0.00068635
0.91113950 0.16272722 0.00104350
0.66106221 0.41287644 0.00071451
0.16101230 0.16300019 0.00065713
0.91093995 0.91300212 0.00108576
0.91067106 0.66313941 0.00056094
0.66083329 0.91297292 0.00081301
0.16090587 0.66304827 0.00052306
0.66104508 0.16275968 0.00089032
0.41115258 0.41282649 0.00064727
0.41108238 0.16276867 0.00079994
0.16098059 0.41286298 0.00046967
0.74444952 0.74578164 0.07971290
0.74466814 0.49548565 0.07971267
0.49444256 0.74611872 0.07958484
0.99452940 0.49575012 0.07938596
0.49454821 0.99578179 0.07992856
0.24466263 0.24587151 0.07968149
0.24455479 0.99618743 0.07963754
0.99497675 0.24551743 0.07987058
0.49448524 0.49581373 0.07954990
0.24437673 0.74577597 0.07964959
0.24447382 0.49569810 0.07934213
0.99466306 0.74558313 0.07975254
0.74489041 0.24539025 0.07989649
0.74449034 0.99570557 0.08005345
0.49458349 0.24565917 0.07980127
0.99497594 0.99505617 0.08034384
0.32835223 0.32820319 0.15718255
0.07784232 0.57830295 0.15675635
0.07775625 0.32826512 0.15729434
0.82787794 0.57810187 0.15715062
0.57815077 0.07876043 0.15777206
0.57804090 0.82862268 0.15756289
0.32785773 0.07885959 0.15759867
0.82772701 0.82914533 0.15750304
0.57849307 0.57827492 0.15714144
0.57901357 0.32822797 0.15728941
0.32798283 0.57851085 0.15688817
0.82840964 0.32787541 0.15760369
0.32749071 0.82978618 0.15704069
0.07790378 0.07848235 0.15776115
0.07849257 0.82772627 0.15808950
0.82834252 0.07832006 0.15793609
0.41275721 0.40977781 0.23542296
0.41176826 0.16071780 0.23681485
0.16072377 0.40971344 0.23524430
0.66175452 0.16119525 0.23705014
0.16147639 0.66054937 0.23607325
0.91088119 0.91165978 0.23713408
0.90927897 0.66208797 0.23542832
0.66098714 0.91183289 0.23689951
0.16127315 0.16072860 0.23680112
0.91069888 0.41124486 0.23657444
0.91124765 0.16134009 0.23705249
0.66176709 0.41129067 0.23691853
0.41134954 0.91179709 0.23667015
0.41215050 0.66271375 0.23520865
0.16161198 0.91169460 0.23685169
0.66130672 0.66158654 0.23661279
0.57364899 0.36506715 0.33298415
0.46808570 0.55908137 0.30594109
0.24435067 0.51018183 0.33084687
0.10026590 0.64555448 0.33058371
0.41166971 0.54704489 0.33101715
0.15069832 0.55269533 0.31720927
0.59642814 0.34201130 0.36582481
0.34974922 0.45704168 0.39725572
0.46129348 0.48407545 0.38531550
position of ions in cartesian coordinates (Angst):
11.00197483 6.36541125 0.01848663
9.61870588 8.76654241 0.01621735
8.23240403 6.36652896 0.01740065
6.84478392 8.76669652 0.02575613
12.38729763 3.96438878 0.01994012
11.00378153 1.56243130 0.03031619
9.61788936 3.96424811 0.02075824
2.68871033 1.56505224 0.01909121
15.16067981 8.76622297 0.03154395
13.77259745 6.36715710 0.01629666
12.38761070 8.76594260 0.02361990
5.45952140 6.36628201 0.01519615
8.23118993 1.56274297 0.02586594
6.84688968 3.96376852 0.01880475
5.45992859 1.56282929 0.02324019
4.07346041 3.96411888 0.01364505
12.38783904 7.16064947 2.31585204
11.00275980 4.75742344 2.31584535
9.61790575 7.16388595 2.31213158
13.77441239 4.75996276 2.30635364
11.00307159 9.56103497 2.32211748
4.07552602 2.36074422 2.31493950
8.23366847 9.56492974 2.31366265
12.39221995 2.35734451 2.32043302
8.23082598 4.76057351 2.31111649
6.84355117 7.16059503 2.31401273
5.45833367 4.75946329 2.30508027
15.16083082 7.15874346 2.31700367
9.61883298 2.35612339 2.32118577
13.77373218 9.56030314 2.32574584
6.84519622 2.35870543 2.31841940
16.54724078 9.55406791 2.33418237
5.45978562 3.15125483 4.56653225
4.06882286 5.55259675 4.55415011
2.68179664 3.15184946 4.56978002
12.38327724 5.55066607 4.56560461
6.84650354 0.75622113 4.58365894
11.00210859 7.95605072 4.57758204
4.07207961 0.75717321 4.57862154
13.77325052 7.96106896 4.57584326
9.61933170 5.55232762 4.56533790
8.23897991 3.15149276 4.56963679
6.84325788 5.55459291 4.55797980
11.00205451 3.14810764 4.57876738
8.23073378 7.96722210 4.56241087
1.29877424 0.75355113 4.58334197
5.45869758 7.94744380 4.59288133
9.61791299 0.75199290 4.58842440
6.84777984 3.93449651 6.83960490
5.45616398 1.54313779 6.88004266
4.05315376 3.93387845 6.83441439
8.23038308 1.54772204 6.88687840
5.45199417 6.34228873 6.85849739
15.15258715 8.75333444 6.88931706
13.75133489 6.35706166 6.83976062
12.38299672 8.75499657 6.88250224
2.67900990 1.54324148 6.87964377
12.37654129 3.94858244 6.87305817
10.99729109 1.54911273 6.88694668
9.61691366 3.94902229 6.88305482
9.61509145 8.75465283 6.87583878
8.24319081 6.36307011 6.83337868
6.84570823 8.75366877 6.88111295
10.99931198 6.35224716 6.87417233
8.38371947 3.50520548 9.67399282
8.28885789 5.36804005 8.88832669
5.53725814 4.89852935 9.61189968
4.69023625 6.19831475 9.60425424
7.59665590 5.25247135 9.61684672
4.73461543 5.30672426 9.21569450
8.50846067 3.28383390 10.62809321
6.41122149 4.38830227 11.54123697
7.79776174 4.64786799 11.19434477
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4226889E+04 (-0.2538963E+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] -14360.107486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848774
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404339.58907074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99929180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00218265
eigenvalues EBANDS = 2472.23936562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.88907175 eV
energy without entropy = 4226.89125440 energy(sigma->0) = 4226.88979930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4331534E+04 (-0.3929263E+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] -14360.107486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848774
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404339.58907074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99929180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00062846
eigenvalues EBANDS = -1859.29633447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.64507415 eV
energy without entropy = -104.64444569 energy(sigma->0) = -104.64486466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217085E+03 (-0.3015160E+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] -14360.107486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848774
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404339.58907074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99929180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00690917
eigenvalues EBANDS = -2181.01240229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35360434 eV
energy without entropy = -426.36051351 energy(sigma->0) = -426.35590740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8469541E+01 (-0.8366679E+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] -14360.107486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848774
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404339.58907074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99929180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004406
eigenvalues EBANDS = -2189.48507785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82314501 eV
energy without entropy = -434.83318907 energy(sigma->0) = -434.82649303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2957940E+00 (-0.2949193E+00)
number of electron 674.0000010 magnetization 69.7822472
augmentation part 188.7181092 magnetization 54.6710558
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14360.107486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99218E+01 rms(broyden)= 0.99214E+01
rms(prec ) = 0.99899E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848774
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404339.58907074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99929180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01009037
eigenvalues EBANDS = -2189.78091816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11893902 eV
energy without entropy = -435.12902938 energy(sigma->0) = -435.12230247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5730613E+02 (-0.1147279E+02)
number of electron 674.0000010 magnetization 66.5481295
augmentation part 198.5299976 magnetization 47.9175475
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.131526 electrons x Angstroem
Tr[quadrupol] -14350.822210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction 1.130840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68019E+01 rms(broyden)= 0.68017E+01
rms(prec ) = 0.70139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78265768
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403610.29309744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.54015925
PAW double counting = 52049.74565362 -50340.91194911
entropy T*S EENTRO = 0.00155332
eigenvalues EBANDS = -2781.40904306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81280947 eV
energy without entropy = -377.81436279 energy(sigma->0) = -377.81332724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) :-0.1441109E+03 (-0.1801899E+02)
number of electron 674.0000010 magnetization 63.6810835
augmentation part 193.6017294 magnetization 52.5855850
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.145697 electrons x Angstroem
Tr[quadrupol] -14371.003106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.134693 eV
added-field ion interaction -50.458249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94403E+01 rms(broyden)= 0.94400E+01
rms(prec ) = 0.10932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
1.3761 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.05938128
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404391.90732404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48569066
PAW double counting = 57062.87822065 -55399.15984730
entropy T*S EENTRO = -0.00706315
eigenvalues EBANDS = -2033.00406933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.92375495 eV
energy without entropy = -521.91669180 energy(sigma->0) = -521.92140057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.7442058E+02 (-0.8183016E+01)
number of electron 674.0000010 magnetization 62.2902213
augmentation part 199.6670551 magnetization 48.9125715
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.246142 electrons x Angstroem
Tr[quadrupol] -14364.880868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147599 eV
added-field ion interaction 72.925340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66196E+01 rms(broyden)= 0.66190E+01
rms(prec ) = 0.83679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
1.6493 0.4944 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.43006450
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403860.91887151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19500668
PAW double counting = 60091.89720825 -58461.86683769
entropy T*S EENTRO = -0.00865819
eigenvalues EBANDS = -2583.96234654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.50317824 eV
energy without entropy = -447.49452005 energy(sigma->0) = -447.50029217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.1788435E+01 (-0.4253322E+01)
number of electron 674.0000010 magnetization 60.1846508
augmentation part 200.0897657 magnetization 47.7302140
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.162275 electrons x Angstroem
Tr[quadrupol] -14353.490121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.136782 eV
added-field ion interaction -57.299540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68791E+01 rms(broyden)= 0.68786E+01
rms(prec ) = 0.96087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.0484 0.7113 0.3012 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.21600085
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403678.48169843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70876705
PAW double counting = 60949.42167431 -59328.07038541
entropy T*S EENTRO = 0.00211444
eigenvalues EBANDS = -2629.81934272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.29161365 eV
energy without entropy = -449.29372808 energy(sigma->0) = -449.29231846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) : 0.5386755E+02 (-0.4278891E+01)
number of electron 674.0000011 magnetization 58.0813986
augmentation part 201.2838095 magnetization 40.2508827
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.016732 electrons x Angstroem
Tr[quadrupol] -14366.135295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030243 eV
added-field ion interaction 23.909482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42918E+01 rms(broyden)= 0.42915E+01
rms(prec ) = 0.50735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7486
2.2447 0.7615 0.3692 0.2618 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.53156223
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403904.77589719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83015887
PAW double counting = 61873.13510407 -60259.77265960
entropy T*S EENTRO = 0.00676570
eigenvalues EBANDS = -2423.11034924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.42405889 eV
energy without entropy = -395.43082459 energy(sigma->0) = -395.42631412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) : 0.1805572E+02 (-0.7764577E+00)
number of electron 674.0000010 magnetization 57.0510564
augmentation part 201.0195798 magnetization 41.6175499
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.125131 electrons x Angstroem
Tr[quadrupol] -14366.200779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 2.569244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25917E+01 rms(broyden)= 0.25916E+01
rms(prec ) = 0.29161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
1.9691 0.8079 0.8079 0.2902 0.2902 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22110897
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403963.59728369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03511257
PAW double counting = 62437.91903468 -60827.77404699
entropy T*S EENTRO = 0.00454882
eigenvalues EBANDS = -2321.90807374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.36834310 eV
energy without entropy = -377.37289192 energy(sigma->0) = -377.36985937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.1774444E+01 (-0.5045013E+00)
number of electron 674.0000010 magnetization 56.0896932
augmentation part 201.0499715 magnetization 40.8177188
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.092023 electrons x Angstroem
Tr[quadrupol] -14363.970362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 0.516634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20981E+01 rms(broyden)= 0.20980E+01
rms(prec ) = 0.24123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.9043 0.8632 0.8632 0.4012 0.2662 0.2662 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16870977
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403924.89863726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29316973
PAW double counting = 61838.43206985 -60219.98974175
entropy T*S EENTRO = -0.00818481
eigenvalues EBANDS = -2366.32254137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59389957 eV
energy without entropy = -375.58571476 energy(sigma->0) = -375.59117130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.1582197E+00 (-0.2065541E+00)
number of electron 674.0000010 magnetization 54.7506000
augmentation part 200.8870706 magnetization 38.6004007
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.042630 electrons x Angstroem
Tr[quadrupol] -14363.465321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -0.366522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13167E+01 rms(broyden)= 0.13166E+01
rms(prec ) = 0.13871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.9735 0.9124 0.9124 0.6426 0.2809 0.2809 0.1080 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28574845
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403919.12800984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38559503
PAW double counting = 61778.20951210 -60158.23611207
entropy T*S EENTRO = -0.00314366
eigenvalues EBANDS = -2370.68052614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43567985 eV
energy without entropy = -375.43253619 energy(sigma->0) = -375.43463196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2557216E+01 (-0.1042722E+00)
number of electron 674.0000010 magnetization 53.1294906
augmentation part 200.8531794 magnetization 36.8877002
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.219810 electrons x Angstroem
Tr[quadrupol] -14363.438553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001414 eV
added-field ion interaction -2.545720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11277E+01 rms(broyden)= 0.11276E+01
rms(prec ) = 0.12162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
2.0034 0.9918 0.9918 0.6292 0.1080 0.3124 0.3124 0.2563 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10519031
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403928.55565135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08750014
PAW double counting = 61906.03387383 -60286.79038054
entropy T*S EENTRO = -0.01454869
eigenvalues EBANDS = -2358.59013556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99289560 eV
energy without entropy = -377.97834691 energy(sigma->0) = -377.98804604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.4352559E+01 (-0.1027783E+00)
number of electron 674.0000010 magnetization 50.4988284
augmentation part 200.7545022 magnetization 34.1838631
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.232848 electrons x Angstroem
Tr[quadrupol] -14363.615218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction -3.391451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11054E+01 rms(broyden)= 0.11054E+01
rms(prec ) = 0.12421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.0105 1.1539 1.1539 0.6321 0.6321 0.3940 0.2767 0.2767 0.1080 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25928656
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403945.84700625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.55426775
PAW double counting = 61939.11898328 -60319.39359441
entropy T*S EENTRO = 0.00175227
eigenvalues EBANDS = -2342.77040045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34545497 eV
energy without entropy = -382.34720725 energy(sigma->0) = -382.34603906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.5846876E+01 (-0.2334518E+00)
number of electron 674.0000010 magnetization 47.5625677
augmentation part 200.4275688 magnetization 32.0459406
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.039740 electrons x Angstroem
Tr[quadrupol] -14364.284986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -0.578821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96088E+00 rms(broyden)= 0.96085E+00
rms(prec ) = 0.10076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
2.0176 1.3956 1.3956 0.9445 0.5776 0.5776 0.1080 0.2825 0.2825 0.2311
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07345601
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403978.13133097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20892619
PAW double counting = 61869.52319174 -60247.80957934
entropy T*S EENTRO = 0.00150753
eigenvalues EBANDS = -2317.78975882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.19233140 eV
energy without entropy = -388.19383892 energy(sigma->0) = -388.19283391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.4943749E+01 (-0.1322984E+00)
number of electron 674.0000010 magnetization 45.9572045
augmentation part 200.2275736 magnetization 31.1003430
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.094844 electrons x Angstroem
Tr[quadrupol] -14364.727141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 1.381417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82127E+00 rms(broyden)= 0.82124E+00
rms(prec ) = 0.88572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.0285 1.4327 1.4327 0.9965 0.5420 0.5420 0.4566 0.1080 0.2802 0.2802
0.2377 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03347740
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404000.86699421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.13604527
PAW double counting = 61811.94159616 -60188.83506125
entropy T*S EENTRO = -0.00266112
eigenvalues EBANDS = -2300.27373868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13608016 eV
energy without entropy = -393.13341903 energy(sigma->0) = -393.13519311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1152834E+01 (-0.3610354E-01)
number of electron 674.0000010 magnetization 43.0591232
augmentation part 200.1753930 magnetization 28.5075057
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.061953 electrons x Angstroem
Tr[quadrupol] -14364.730223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 0.902352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69290E+00 rms(broyden)= 0.69289E+00
rms(prec ) = 0.72237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.0548 2.0548 0.9718 0.9718 0.7966 0.7966 0.5870 0.1080 0.2806 0.2806
0.2800 0.2283 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55456307
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404004.34341761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.58082454
PAW double counting = 61788.93635254 -60165.43577712
entropy T*S EENTRO = -0.00430194
eigenvalues EBANDS = -2297.30841392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.28891417 eV
energy without entropy = -394.28461223 energy(sigma->0) = -394.28748019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.3120016E+01 (-0.8096479E-01)
number of electron 674.0000010 magnetization 41.0347671
augmentation part 200.1645308 magnetization 27.4538603
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.005446 electrons x Angstroem
Tr[quadrupol] -14364.624078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.030576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64682E+00 rms(broyden)= 0.64681E+00
rms(prec ) = 0.68266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.2236 2.2236 0.8903 0.8903 0.9086 0.9086 0.5520 0.1080 0.3721 0.2823
0.2823 0.2559 0.2029 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68289851
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404002.93925379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.63668396
PAW double counting = 61706.91638476 -60082.44012561
entropy T*S EENTRO = -0.00866426
eigenvalues EBANDS = -2299.98811001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.40893017 eV
energy without entropy = -397.40026591 energy(sigma->0) = -397.40604208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11183
total energy-change (2. order) :-0.2103923E+01 (-0.4624547E-01)
number of electron 674.0000010 magnetization 40.2697599
augmentation part 200.1485578 magnetization 27.4986934
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.029862 electrons x Angstroem
Tr[quadrupol] -14364.719525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.058637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58928E+00 rms(broyden)= 0.58927E+00
rms(prec ) = 0.61874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7050
2.2184 2.2184 0.9010 0.9010 0.9362 0.9362 0.4964 0.3986 0.1080 0.2850
0.2850 0.2598 0.2196 0.2196 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59366047
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404003.49227780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.17819425
PAW double counting = 61660.56077289 -60035.56773692
entropy T*S EENTRO = -0.01861425
eigenvalues EBANDS = -2299.49810794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51285303 eV
energy without entropy = -399.49423878 energy(sigma->0) = -399.50664828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.6919643E+00 (-0.7851192E-02)
number of electron 674.0000010 magnetization 37.4999518
augmentation part 200.1455594 magnetization 25.0893657
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.035508 electrons x Angstroem
Tr[quadrupol] -14364.842706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -1.682573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56375E+00 rms(broyden)= 0.56375E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
2.3889 2.1712 1.1662 1.1662 1.0040 1.0040 0.5542 0.5542 0.5747 0.1080
0.2813 0.2813 0.3086 0.2470 0.2020 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96971346
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404004.13480050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.59600284
PAW double counting = 61660.15727937 -60035.22276493
entropy T*S EENTRO = -0.02199321
eigenvalues EBANDS = -2298.27951065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.20481735 eV
energy without entropy = -400.18282414 energy(sigma->0) = -400.19748628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12292
total energy-change (2. order) :-0.2368268E+01 (-0.5431987E-01)
number of electron 674.0000010 magnetization 32.4975220
augmentation part 200.1258855 magnetization 21.2967290
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.026257 electrons x Angstroem
Tr[quadrupol] -14365.243102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.244210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54254E+00 rms(broyden)= 0.54253E+00
rms(prec ) = 0.55575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
3.5678 1.9670 1.4238 1.4238 0.9709 0.9709 0.6810 0.6097 0.6097 0.1080
0.3434 0.2818 0.2818 0.2637 0.2358 0.2013 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40809368
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404007.83647176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.65197255
PAW double counting = 61673.60045291 -60049.11339928
entropy T*S EENTRO = -0.01901194
eigenvalues EBANDS = -2294.99597795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.57308551 eV
energy without entropy = -402.55407357 energy(sigma->0) = -402.56674820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13843
total energy-change (2. order) :-0.3727275E+01 (-0.1426831E+00)
number of electron 674.0000010 magnetization 27.3972476
augmentation part 200.0632173 magnetization 18.0859038
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.033129 electrons x Angstroem
Tr[quadrupol] -14365.598754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.569803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53563E+00 rms(broyden)= 0.53561E+00
rms(prec ) = 0.56258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
5.1405 2.0700 1.5095 1.5095 0.9214 0.9214 0.7548 0.6511 0.6511 0.4614
0.1080 0.2808 0.2808 0.3175 0.2515 0.2283 0.2030 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08248851
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -404007.38417801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66976561
PAW double counting = 61652.12562326 -60028.05259767
entropy T*S EENTRO = -0.01454835
eigenvalues EBANDS = -2295.45816965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.30036003 eV
energy without entropy = -406.28581168 energy(sigma->0) = -406.29551058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13927
total energy-change (2. order) :-0.3484384E+01 (-0.1239974E+00)
number of electron 674.0000010 magnetization 22.5260551
augmentation part 200.0002582 magnetization 15.3430546
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.055255 electrons x Angstroem
Tr[quadrupol] -14365.634699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.288563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62609E+00 rms(broyden)= 0.62608E+00
rms(prec ) = 0.67678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
6.7360 2.0933 1.5782 1.5782 0.9514 0.9514 0.7111 0.6708 0.6708 0.4699
0.1080 0.3559 0.2814 0.2814 0.2593 0.2593 0.2152 0.2023 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36367107
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403994.73695563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78497062
PAW double counting = 61575.88606676 -59951.80242850
entropy T*S EENTRO = -0.02584680
eigenvalues EBANDS = -2307.98547755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78474375 eV
energy without entropy = -409.75889696 energy(sigma->0) = -409.77612816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13218
total energy-change (2. order) :-0.1990962E+01 (-0.8062363E-01)
number of electron 674.0000010 magnetization 21.0845986
augmentation part 200.0035332 magnetization 16.0893289
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.077158 electrons x Angstroem
Tr[quadrupol] -14365.542220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -2.965515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61165E+00 rms(broyden)= 0.61164E+00
rms(prec ) = 0.65679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
6.9583 2.0856 1.5987 1.5987 0.9686 0.9686 0.6880 0.6880 0.6728 0.3865
0.3865 0.1080 0.2828 0.2828 0.2667 0.2667 0.2177 0.2037 0.1977 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68663442
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403977.36493614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96552403
PAW double counting = 61509.71323929 -59885.83308702
entropy T*S EENTRO = -0.02694881
eigenvalues EBANDS = -2324.64738819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77570615 eV
energy without entropy = -411.74875734 energy(sigma->0) = -411.76672321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.6386031E+00 (-0.6438559E-02)
number of electron 674.0000010 magnetization 21.9441349
augmentation part 199.9979008 magnetization 17.7138620
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080015 electrons x Angstroem
Tr[quadrupol] -14365.511975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -2.836587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61697E+00 rms(broyden)= 0.61697E+00
rms(prec ) = 0.65912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
6.8331 2.0851 1.5570 1.5570 0.9424 0.9424 0.5476 0.6664 0.6664 0.6785
0.4827 0.4827 0.1080 0.2820 0.2820 0.3073 0.2599 0.2340 0.2019 0.2106
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81554943
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403971.49658171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30769781
PAW double counting = 61499.21334484 -59875.52047182
entropy T*S EENTRO = -0.02110129
eigenvalues EBANDS = -2330.44400276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41430921 eV
energy without entropy = -412.39320793 energy(sigma->0) = -412.40727545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1343078E+00 (-0.1681057E-02)
number of electron 674.0000010 magnetization 23.7124047
augmentation part 200.0048081 magnetization 18.9717843
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.076491 electrons x Angstroem
Tr[quadrupol] -14365.573664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -2.483421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59311E+00 rms(broyden)= 0.59311E+00
rms(prec ) = 0.63191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
6.6510 2.0674 1.5696 1.5333 1.5333 0.9390 0.9390 0.6840 0.6840 0.6599
0.5478 0.5478 0.1080 0.2811 0.2811 0.3306 0.3168 0.2520 0.2404 0.2022
0.2107 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16873176
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403975.41151777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44762440
PAW double counting = 61506.87081900 -59883.09331553
entropy T*S EENTRO = -0.02655909
eigenvalues EBANDS = -2326.96704047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28000143 eV
energy without entropy = -412.25344234 energy(sigma->0) = -412.27114840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) : 0.2291542E+00 (-0.3530467E-02)
number of electron 674.0000010 magnetization 26.1835524
augmentation part 200.0048041 magnetization 20.4075663
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.076502 electrons x Angstroem
Tr[quadrupol] -14365.664860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -2.483788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56449E+00 rms(broyden)= 0.56448E+00
rms(prec ) = 0.60157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
6.5176 2.7428 2.0451 1.5275 1.5275 0.9651 0.9651 0.6935 0.6935 0.6173
0.6173 0.6529 0.1080 0.3933 0.2811 0.2811 0.3180 0.2492 0.2492 0.2252
0.2020 0.2102 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16836410
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403981.43817957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73157314
PAW double counting = 61528.23243344 -59904.49578062
entropy T*S EENTRO = -0.03014213
eigenvalues EBANDS = -2320.95037182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05084719 eV
energy without entropy = -412.02070506 energy(sigma->0) = -412.04079981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) : 0.9990653E-01 (-0.4698800E-02)
number of electron 674.0000010 magnetization 32.5374882
augmentation part 200.0091212 magnetization 25.3494422
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.080256 electrons x Angstroem
Tr[quadrupol] -14365.739442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -2.605682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52378E+00 rms(broyden)= 0.52378E+00
rms(prec ) = 0.55821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
6.4758 6.1356 1.9863 1.5511 1.5511 1.1037 1.1037 0.7579 0.7579 0.6552
0.6552 0.6374 0.5424 0.1080 0.3565 0.2814 0.2814 0.3044 0.2566 0.2382
0.2108 0.2021 0.1806 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04645341
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403985.85870126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94763517
PAW double counting = 61558.67652524 -59935.21848270
entropy T*S EENTRO = -0.02596349
eigenvalues EBANDS = -2316.24966330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95094066 eV
energy without entropy = -411.92497716 energy(sigma->0) = -411.94228616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14615
total energy-change (2. order) : 0.4727338E+00 (-0.2901519E-01)
number of electron 674.0000010 magnetization 35.0474221
augmentation part 200.0604768 magnetization 25.2845694
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.089593 electrons x Angstroem
Tr[quadrupol] -14365.768541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -2.641502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61620E+00 rms(broyden)= 0.61619E+00
rms(prec ) = 0.63480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
6.3916 6.7631 1.9720 1.5646 1.5646 1.1068 1.1068 0.7573 0.7573 0.6569
0.6569 0.6252 0.5440 0.1080 0.3608 0.2815 0.2815 0.3050 0.2570 0.2382
0.2109 0.2021 0.1814 0.1764 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01058703
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403982.37359897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91032248
PAW double counting = 61617.10194878 -59994.71667405
entropy T*S EENTRO = -0.00677138
eigenvalues EBANDS = -2319.13527699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47820683 eV
energy without entropy = -411.47143545 energy(sigma->0) = -411.47594971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) : 0.2981906E+00 (-0.2985024E-02)
number of electron 674.0000010 magnetization 23.3499800
augmentation part 200.0659891 magnetization 13.1708213
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.102170 electrons x Angstroem
Tr[quadrupol] -14365.777650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -3.317159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73050E+00 rms(broyden)= 0.73050E+00
rms(prec ) = 0.74778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
8.0647 1.9596 1.9596 2.0601 1.5601 1.5601 1.1385 1.1385 0.7409 0.7409
0.6605 0.6605 0.6971 0.5759 0.1080 0.3807 0.2814 0.2814 0.3137 0.2850
0.2541 0.2381 0.2107 0.2021 0.1791 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33485878
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403984.13584083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39242355
PAW double counting = 61643.30872713 -60021.20371092
entropy T*S EENTRO = -0.00011979
eigenvalues EBANDS = -2316.60761041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18001623 eV
energy without entropy = -411.17989644 energy(sigma->0) = -411.17997630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15287
total energy-change (2. order) :-0.1965147E+01 (-0.5367353E-01)
number of electron 674.0000010 magnetization 16.0270711
augmentation part 200.0850498 magnetization 9.4744075
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.068509 electrons x Angstroem
Tr[quadrupol] -14365.145164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -2.224277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48964E+00 rms(broyden)= 0.48961E+00
rms(prec ) = 0.49771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
11.5863 2.3652 2.3652 2.0485 1.6145 1.6145 1.2242 1.2242 0.7476 0.7476
0.6727 0.6727 0.6303 0.6303 0.5104 0.1080 0.3506 0.2814 0.2814 0.3090
0.2699 0.2573 0.2380 0.2107 0.2021 0.1794 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42790954
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403948.04192831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74521723
PAW double counting = 61504.48846326 -59881.74229718
entropy T*S EENTRO = -0.02804453
eigenvalues EBANDS = -2353.72573981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14516354 eV
energy without entropy = -413.11711900 energy(sigma->0) = -413.13581536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14591
total energy-change (2. order) :-0.8072452E-01 (-0.2373080E-01)
number of electron 674.0000010 magnetization 9.3258961
augmentation part 200.0864588 magnetization 6.3460109
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.032688 electrons x Angstroem
Tr[quadrupol] -14364.508320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.866220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59613E+00 rms(broyden)= 0.59611E+00
rms(prec ) = 0.60554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
14.6932 2.4172 2.4172 2.0542 1.6294 1.6294 1.2579 1.2579 0.7503 0.7503
0.7146 0.7146 0.5985 0.5985 0.5080 0.1080 0.3567 0.2814 0.2814 0.3192
0.2891 0.2588 0.2370 0.2021 0.2108 0.2212 0.1792 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78607236
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403916.78164081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34640912
PAW double counting = 61455.77514039 -59833.25630635
entropy T*S EENTRO = -0.01342152
eigenvalues EBANDS = -2385.81339751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22588806 eV
energy without entropy = -413.21246653 energy(sigma->0) = -413.22141421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13776
total energy-change (2. order) :-0.9608442E+00 (-0.1798499E-01)
number of electron 674.0000010 magnetization 4.8519859
augmentation part 200.1046666 magnetization 3.5745669
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.001231 electrons x Angstroem
Tr[quadrupol] -14363.969353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.021597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40341E+00 rms(broyden)= 0.40339E+00
rms(prec ) = 0.41137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
16.5168 2.4097 2.4097 2.0658 1.6292 1.6292 1.2587 1.2587 0.7450 0.7450
0.7255 0.7255 0.5810 0.5810 0.4943 0.4003 0.1080 0.3462 0.2814 0.2814
0.3003 0.2624 0.2380 0.2380 0.2107 0.2021 0.1775 0.1775 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67392005
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403891.76468147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21325798
PAW double counting = 61423.22447961 -59800.89239532
entropy T*S EENTRO = 0.01698130
eigenvalues EBANDS = -2411.38955070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18673228 eV
energy without entropy = -414.20371358 energy(sigma->0) = -414.19239271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11748
total energy-change (2. order) :-0.5135969E+00 (-0.6485789E-02)
number of electron 674.0000010 magnetization 4.4031568
augmentation part 200.1268126 magnetization 3.6522067
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.015461 electrons x Angstroem
Tr[quadrupol] -14363.570573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.317458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24056E+00 rms(broyden)= 0.24055E+00
rms(prec ) = 0.24796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
16.5588 2.4197 2.4197 2.0617 1.6288 1.6288 1.2564 1.2564 0.7425 0.7425
0.7243 0.7243 0.5804 0.5804 0.5047 0.3719 0.1080 0.3344 0.2814 0.2814
0.2952 0.2598 0.2373 0.1960 0.1960 0.2108 0.2020 0.1742 0.1782 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96977412
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403875.42211675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60442407
PAW double counting = 61406.61803872 -59784.34498889
entropy T*S EENTRO = 0.00674620
eigenvalues EBANDS = -2427.86346294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70032919 eV
energy without entropy = -414.70707540 energy(sigma->0) = -414.70257793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.2111668E-02 (-0.5439421E-03)
number of electron 674.0000010 magnetization 4.6267078
augmentation part 200.1296652 magnetization 3.9808169
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.016704 electrons x Angstroem
Tr[quadrupol] -14363.484388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.392820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22096E+00 rms(broyden)= 0.22096E+00
rms(prec ) = 0.22761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
17.4270 2.5763 2.5763 1.8603 1.7195 1.7195 1.2369 1.2369 0.9078 0.9078
0.6843 0.6843 0.7264 0.7264 0.6009 0.6009 0.5226 0.1080 0.3681 0.2814
0.2814 0.3313 0.3036 0.2604 0.2542 0.2382 0.2107 0.2021 0.1793 0.1740
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04513515
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403872.18718707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59463953
PAW double counting = 61411.92733734 -59789.68747395
entropy T*S EENTRO = 0.00479526
eigenvalues EBANDS = -2431.12672006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69821753 eV
energy without entropy = -414.70301278 energy(sigma->0) = -414.69981595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.3557894E+00 (-0.2125086E-02)
number of electron 674.0000010 magnetization 2.9419018
augmentation part 200.1553001 magnetization 2.3318737
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.036815 electrons x Angstroem
Tr[quadrupol] -14363.086594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.536208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17792E+00 rms(broyden)= 0.17792E+00
rms(prec ) = 0.18422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
20.0242 2.3031 2.3031 2.1062 2.1062 1.4349 1.4349 1.4960 1.0142 1.0142
0.6910 0.6910 0.6635 0.6635 0.5939 0.5939 0.5337 0.5337 0.1080 0.3552
0.2814 0.2814 0.3108 0.2866 0.2533 0.2533 0.2382 0.2107 0.2021 0.1793
0.1740 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18849129
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403857.02941364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13662621
PAW double counting = 61466.78679776 -59845.08472952
entropy T*S EENTRO = 0.00458108
eigenvalues EBANDS = -2445.78761634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05400689 eV
energy without entropy = -415.05858797 energy(sigma->0) = -415.05553392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12534
total energy-change (2. order) :-0.4826028E+00 (-0.3248541E-02)
number of electron 674.0000010 magnetization 1.4879958
augmentation part 200.2000908 magnetization 1.2471977
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.064388 electrons x Angstroem
Tr[quadrupol] -14362.330577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 0.937825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11618E+00 rms(broyden)= 0.11618E+00
rms(prec ) = 0.12227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
21.4924 2.1736 2.1736 2.2630 2.2630 1.4912 1.4912 1.5072 1.0535 1.0535
0.7336 0.7336 0.6553 0.6553 0.6153 0.6153 0.6296 0.5005 0.1080 0.2814
0.2814 0.3566 0.3389 0.3073 0.2750 0.2570 0.2400 0.2400 0.2107 0.2021
0.1793 0.1740 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59002669
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403829.82826963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46390702
PAW double counting = 61502.76597591 -59881.65747660
entropy T*S EENTRO = -0.00016788
eigenvalues EBANDS = -2472.60186150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53660972 eV
energy without entropy = -415.53644183 energy(sigma->0) = -415.53655375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.3254597E+00 (-0.1747419E-02)
number of electron 674.0000010 magnetization 0.6203634
augmentation part 200.2183010 magnetization 0.6645645
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.078146 electrons x Angstroem
Tr[quadrupol] -14361.871318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 0.671885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E+00 rms(broyden)= 0.11819E+00
rms(prec ) = 0.12629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
22.0579 2.1711 2.1711 2.2824 2.2824 1.5970 1.4900 1.4900 1.1002 1.1002
0.7920 0.7920 0.6714 0.6714 0.6547 0.6011 0.6011 0.4483 0.4483 0.1080
0.3600 0.2814 0.2814 0.3112 0.2829 0.2578 0.2509 0.2385 0.2107 0.2021
0.1793 0.1882 0.1740 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32403009
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403814.16437353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06272588
PAW double counting = 61496.28089455 -59875.22880770
entropy T*S EENTRO = -0.00105460
eigenvalues EBANDS = -2487.86674037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86206941 eV
energy without entropy = -415.86101481 energy(sigma->0) = -415.86171788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.2357602E+00 (-0.1271562E-02)
number of electron 674.0000010 magnetization 0.8807503
augmentation part 200.2257829 magnetization 1.0768898
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.109193 electrons x Angstroem
Tr[quadrupol] -14361.650541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction 4.522529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92097E-01 rms(broyden)= 0.92095E-01
rms(prec ) = 0.98488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
22.0213 2.2036 2.2036 2.2873 2.2873 1.7034 1.4957 1.4957 1.1602 1.1602
0.8377 0.8377 0.6717 0.6717 0.6904 0.5664 0.5664 0.5739 0.5739 0.1080
0.3669 0.3448 0.2814 0.2814 0.3056 0.2835 0.2533 0.2521 0.2382 0.2107
0.2021 0.1793 0.1740 0.1666 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17450343
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403801.44532080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78204479
PAW double counting = 61485.54865795 -59864.39245442
entropy T*S EENTRO = -0.00024732
eigenvalues EBANDS = -2504.49626952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09782964 eV
energy without entropy = -416.09758231 energy(sigma->0) = -416.09774720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11594
total energy-change (2. order) :-0.2426388E+00 (-0.1818186E-02)
number of electron 674.0000010 magnetization 1.0901943
augmentation part 200.2175226 magnetization 1.2043124
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.120910 electrons x Angstroem
Tr[quadrupol] -14361.334761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 6.811589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70616E-01 rms(broyden)= 0.70615E-01
rms(prec ) = 0.77964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
22.2384 2.4042 2.4042 2.1793 2.1793 1.6195 1.4251 1.4251 1.1337 1.0161
1.0161 0.9217 0.9217 0.6878 0.6878 0.6051 0.6051 0.5493 0.5493 0.4808
0.1080 0.3632 0.2814 0.2814 0.3162 0.3064 0.2770 0.2554 0.2489 0.2384
0.2107 0.2021 0.1793 0.1740 0.1665 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46348477
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403790.01057543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54270786
PAW double counting = 61486.08382244 -59864.74094657
entropy T*S EENTRO = -0.00136477
eigenvalues EBANDS = -2518.40885295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34046839 eV
energy without entropy = -416.33910362 energy(sigma->0) = -416.34001347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) : 0.6641379E-02 (-0.2081157E-02)
number of electron 674.0000010 magnetization 0.8494009
augmentation part 200.2109482 magnetization 0.8894103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.123929 electrons x Angstroem
Tr[quadrupol] -14360.760540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction 7.351410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65872E-01 rms(broyden)= 0.65870E-01
rms(prec ) = 0.68262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
22.5832 2.1723 2.1723 2.2249 2.2249 2.1158 1.7133 1.3507 1.3507 1.0214
1.0214 0.7333 0.7333 0.7831 0.7831 0.6377 0.6377 0.5806 0.5806 0.5268
0.1080 0.3806 0.3470 0.2814 0.2814 0.3106 0.2938 0.2682 0.2543 0.2384
0.2480 0.2107 0.2021 0.1793 0.1740 0.1682 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.00328388
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403773.62795101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53338687
PAW double counting = 61494.36046837 -59872.90542941
entropy T*S EENTRO = -0.00191433
eigenvalues EBANDS = -2535.42692765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33382701 eV
energy without entropy = -416.33191268 energy(sigma->0) = -416.33318890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.5532524E-01 (-0.6430932E-03)
number of electron 674.0000010 magnetization 0.5586551
augmentation part 200.2111116 magnetization 0.6150662
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.126153 electrons x Angstroem
Tr[quadrupol] -14360.445842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 7.483343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54352E-01 rms(broyden)= 0.54352E-01
rms(prec ) = 0.56595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
22.9049 2.7530 2.1809 2.1809 2.3396 2.3396 1.6272 1.3858 1.3858 1.0741
1.0741 0.8886 0.7948 0.7948 0.6553 0.6553 0.5726 0.5726 0.5894 0.5894
0.5452 0.1080 0.3617 0.3459 0.2814 0.2814 0.3077 0.2839 0.2559 0.2540
0.2383 0.2464 0.2107 0.2021 0.1793 0.1740 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13520077
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403763.75758753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46057390
PAW double counting = 61490.10575848 -59868.57313125
entropy T*S EENTRO = -0.00158560
eigenvalues EBANDS = -2545.48963729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38915225 eV
energy without entropy = -416.38756665 energy(sigma->0) = -416.38862372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.1089043E+00 (-0.7016663E-03)
number of electron 674.0000010 magnetization 0.4780419
augmentation part 200.2131872 magnetization 0.5518644
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.122981 electrons x Angstroem
Tr[quadrupol] -14360.132607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 7.295201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50634E-01 rms(broyden)= 0.50634E-01
rms(prec ) = 0.55019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
23.0173 3.3708 2.1952 2.1952 2.2671 2.2671 1.7759 1.4335 1.4335 1.1447
1.1447 0.8224 0.8224 0.8234 0.6674 0.6674 0.6421 0.6421 0.5863 0.5863
0.5225 0.1080 0.3883 0.3661 0.2814 0.2814 0.3306 0.3058 0.2815 0.2021
0.2107 0.2384 0.2531 0.2531 0.2452 0.1793 0.1740 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94708202
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403753.97275100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33699323
PAW double counting = 61482.43027926 -59860.79490376
entropy T*S EENTRO = -0.00092335
eigenvalues EBANDS = -2555.17508919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49805653 eV
energy without entropy = -416.49713317 energy(sigma->0) = -416.49774874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.6403277E-01 (-0.9505121E-03)
number of electron 674.0000010 magnetization 0.3028661
augmentation part 200.2141161 magnetization 0.3515872
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.111089 electrons x Angstroem
Tr[quadrupol] -14359.664174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 6.258296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40436E-01 rms(broyden)= 0.40435E-01
rms(prec ) = 0.43496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
23.1171 4.7223 2.1950 2.1950 2.1661 2.1661 2.0005 1.4126 1.4126 1.2163
1.2163 0.9414 0.9414 0.7641 0.7641 0.7006 0.7006 0.6617 0.5849 0.5849
0.5641 0.5406 0.1080 0.3625 0.3625 0.2814 0.2814 0.3071 0.3071 0.2810
0.2021 0.2107 0.2546 0.2513 0.2383 0.2434 0.1793 0.1740 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91025889
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403741.18138478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25651257
PAW double counting = 61483.39559888 -59861.67992431
entropy T*S EENTRO = -0.00081192
eigenvalues EBANDS = -2566.99359492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56208930 eV
energy without entropy = -416.56127739 energy(sigma->0) = -416.56181867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12215
total energy-change (2. order) :-0.1187488E+00 (-0.9172983E-03)
number of electron 674.0000010 magnetization 0.0197431
augmentation part 200.2117801 magnetization 0.0477987
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.094307 electrons x Angstroem
Tr[quadrupol] -14359.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 4.750105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34044E-01 rms(broyden)= 0.34043E-01
rms(prec ) = 0.38976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
23.3525 6.1309 2.1918 2.1918 2.2734 2.2734 2.0782 1.3914 1.3914 1.2280
1.2280 1.0628 1.0628 0.7842 0.7842 0.6758 0.6758 0.5802 0.5802 0.6210
0.6210 0.5327 0.1080 0.3742 0.3742 0.3460 0.2814 0.2814 0.3091 0.2963
0.2790 0.2021 0.2107 0.2544 0.2517 0.2384 0.2431 0.1793 0.1740 0.1681
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40216807
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403728.94326378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12161551
PAW double counting = 61482.11668164 -59860.31821146
entropy T*S EENTRO = -0.00058635
eigenvalues EBANDS = -2577.79049801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68083812 eV
energy without entropy = -416.68025177 energy(sigma->0) = -416.68064267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1020571E+00 (-0.4514687E-03)
number of electron 674.0000010 magnetization -0.1250750
augmentation part 200.2121337 magnetization -0.0762685
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.084236 electrons x Angstroem
Tr[quadrupol] -14358.966158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 3.991544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27025E-01 rms(broyden)= 0.27024E-01
rms(prec ) = 0.30377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
23.5782 7.1724 2.1905 2.1905 2.3869 2.3869 2.0317 1.4035 1.4035 1.3795
1.2050 1.0735 1.0735 0.7996 0.7996 0.6761 0.6761 0.6732 0.5855 0.5855
0.6110 0.6110 0.5019 0.1080 0.4021 0.3587 0.2814 0.2814 0.3264 0.3058
0.2889 0.2725 0.2021 0.2107 0.2549 0.2512 0.2383 0.2428 0.1793 0.1740
0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64366030
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403721.94815926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00005592
PAW double counting = 61481.46566535 -59859.65722889
entropy T*S EENTRO = -0.00054965
eigenvalues EBANDS = -2584.01759526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78289522 eV
energy without entropy = -416.78234558 energy(sigma->0) = -416.78271201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.5679503E-01 (-0.8825043E-04)
number of electron 674.0000010 magnetization -0.2274911
augmentation part 200.2137691 magnetization -0.1590816
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.077056 electrons x Angstroem
Tr[quadrupol] -14358.907100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 3.421396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22468E-01 rms(broyden)= 0.22468E-01
rms(prec ) = 0.25541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
23.6832 8.2509 2.5035 2.5035 2.1898 2.1898 1.9353 1.4234 1.4234 1.4585
1.3344 1.0916 1.0916 0.8034 0.8034 0.7421 0.6841 0.6841 0.6641 0.6641
0.5901 0.5901 0.4987 0.4478 0.1080 0.3515 0.3515 0.2814 0.2814 0.3097
0.3039 0.2820 0.2021 0.2107 0.2635 0.2530 0.2530 0.2383 0.2423 0.1793
0.1740 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07354579
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403720.51768815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93045525
PAW double counting = 61484.48161920 -59862.72688288
entropy T*S EENTRO = -0.00080142
eigenvalues EBANDS = -2584.81119431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83969025 eV
energy without entropy = -416.83888883 energy(sigma->0) = -416.83942311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.7419131E-01 (-0.7854137E-04)
number of electron 674.0000010 magnetization -0.1952794
augmentation part 200.2155223 magnetization -0.1166105
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.066601 electrons x Angstroem
Tr[quadrupol] -14358.878797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 2.758486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16918E-01 rms(broyden)= 0.16917E-01
rms(prec ) = 0.19174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
23.6201 9.8431 2.5856 2.5856 2.1903 2.1903 1.7142 1.6998 1.6998 1.4231
1.4231 1.0999 1.0999 0.7991 0.7991 0.7957 0.7957 0.6802 0.6802 0.5843
0.5843 0.6201 0.6201 0.5232 0.1080 0.3719 0.3719 0.2814 0.2814 0.3350
0.3037 0.3009 0.2790 0.2021 0.2107 0.2383 0.2538 0.2528 0.2483 0.2427
0.1793 0.1740 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41068009
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403720.22594108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84751187
PAW double counting = 61489.58150284 -59867.90306887
entropy T*S EENTRO = -0.00100451
eigenvalues EBANDS = -2584.35481817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91388156 eV
energy without entropy = -416.91287705 energy(sigma->0) = -416.91354672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.4445177E-01 (-0.4631131E-04)
number of electron 674.0000010 magnetization -0.1452136
augmentation part 200.2156715 magnetization -0.0839992
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056572 electrons x Angstroem
Tr[quadrupol] -14358.881102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction 2.174284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12261E-01 rms(broyden)= 0.12260E-01
rms(prec ) = 0.12939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.1559 10.7785 2.7249 2.0253 2.0253 1.9363 1.9363 1.4910 1.4910 1.4711
0.7938 0.7938 0.8474 0.8474 0.6232 0.6232 0.6341 0.6341 0.5352 0.4424
0.3942 0.3771 0.3254 0.3254 0.3431 0.3431 0.3070 0.1658 0.1674 0.1775
0.1741 0.1978 0.2080 0.2780 0.2194 0.2372 0.2546 0.2483 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82651366
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403721.04065094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80889969
PAW double counting = 61491.99705179 -59870.34949724
entropy T*S EENTRO = -0.00116619
eigenvalues EBANDS = -2582.93074036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95833333 eV
energy without entropy = -416.95716714 energy(sigma->0) = -416.95794460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.9935528E-02 (-0.2000120E-04)
number of electron 674.0000010 magnetization -0.0798600
augmentation part 200.2145376 magnetization -0.0366601
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.051061 electrons x Angstroem
Tr[quadrupol] -14358.898895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.962480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91410E-02 rms(broyden)= 0.91408E-02
rms(prec ) = 0.94278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
23.0338 11.2386 2.7327 2.0989 2.0989 1.9892 1.9892 1.4878 1.4878 1.3781
0.9581 0.9581 0.7891 0.7891 0.6217 0.6217 0.6353 0.6353 0.6145 0.5089
0.4004 0.4004 0.3219 0.3219 0.3535 0.3401 0.1657 0.1675 0.1779 0.1741
0.3194 0.3093 0.1994 0.2089 0.2784 0.2221 0.2376 0.2543 0.2478 0.2478
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61472745
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403722.06884123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81106632
PAW double counting = 61490.50517039 -59868.84166982
entropy T*S EENTRO = -0.00116065
eigenvalues EBANDS = -2581.71881758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96826886 eV
energy without entropy = -416.96710821 energy(sigma->0) = -416.96788197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9977
total energy-change (2. order) :-0.2351379E-02 (-0.1040058E-04)
number of electron 674.0000010 magnetization -0.0335404
augmentation part 200.2151199 magnetization -0.0055383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.045926 electrons x Angstroem
Tr[quadrupol] -14358.913479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.628106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53103E-02 rms(broyden)= 0.53101E-02
rms(prec ) = 0.57502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
22.8973 11.6564 2.6759 2.0997 2.0997 2.0449 2.0449 1.5834 1.5834 1.2568
1.2568 0.7920 0.7920 0.7695 0.7695 0.6822 0.6822 0.6338 0.6338 0.5344
0.5066 0.3814 0.3814 0.3265 0.3265 0.3420 0.3420 0.1658 0.1678 0.1741
0.1784 0.3164 0.3104 0.2022 0.2100 0.2736 0.2240 0.2550 0.2495 0.2495
0.2393 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28036759
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403722.88597192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81193190
PAW double counting = 61490.45464524 -59868.80499066
entropy T*S EENTRO = -0.00121551
eigenvalues EBANDS = -2580.55664313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97062023 eV
energy without entropy = -416.96940473 energy(sigma->0) = -416.97021506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8951
total energy-change (2. order) :-0.1979053E-02 (-0.6742023E-05)
number of electron 674.0000010 magnetization -0.0152657
augmentation part 200.2150671 magnetization 0.0005012
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041668 electrons x Angstroem
Tr[quadrupol] -14358.937338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.477157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35133E-02 rms(broyden)= 0.35130E-02
rms(prec ) = 0.40172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
22.7918 11.9684 2.0960 2.0960 2.4159 2.4159 2.1103 1.6820 1.6820 1.2891
1.2891 0.8638 0.8638 0.7920 0.7920 0.6323 0.6323 0.6615 0.6615 0.6022
0.5186 0.3908 0.3908 0.3665 0.3391 0.3391 0.3273 0.3273 0.1659 0.1676
0.1741 0.1782 0.3096 0.2941 0.2019 0.2096 0.2190 0.2749 0.2546 0.2390
0.2483 0.2483 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12943010
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403723.87328414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81403562
PAW double counting = 61489.99897390 -59868.35876611
entropy T*S EENTRO = -0.00125764
eigenvalues EBANDS = -2579.41298728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97259929 eV
energy without entropy = -416.97134164 energy(sigma->0) = -416.97218007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7819
total energy-change (2. order) :-0.1696510E-02 (-0.3351873E-05)
number of electron 674.0000010 magnetization -0.0121506
augmentation part 200.2144586 magnetization -0.0031930
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.037580 electrons x Angstroem
Tr[quadrupol] -14358.953617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.220120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28320E-02 rms(broyden)= 0.28317E-02
rms(prec ) = 0.35549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
22.7811 12.1155 2.0946 2.0946 2.5817 2.5817 1.8968 1.6726 1.4474 1.4474
1.0852 1.0852 1.0571 0.7874 0.7874 0.8678 0.6316 0.6316 0.6469 0.6469
0.5588 0.5037 0.3385 0.3385 0.3808 0.3808 0.3579 0.3370 0.1658 0.1677
0.1741 0.1782 0.3135 0.3078 0.2016 0.2084 0.2155 0.2863 0.2738 0.2382
0.2535 0.2483 0.2483 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87240174
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403724.76660400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81645825
PAW double counting = 61489.35550020 -59867.71858924
entropy T*S EENTRO = -0.00127860
eigenvalues EBANDS = -2578.26344042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97429580 eV
energy without entropy = -416.97301719 energy(sigma->0) = -416.97386960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7148
total energy-change (2. order) :-0.1109412E-02 (-0.1814858E-05)
number of electron 674.0000010 magnetization -0.0234124
augmentation part 200.2140467 magnetization -0.0173901
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.034696 electrons x Angstroem
Tr[quadrupol] -14358.965660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.022946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25252E-02 rms(broyden)= 0.25249E-02
rms(prec ) = 0.31539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
14.8118 12.3222 2.8607 1.7191 1.7191 2.4166 2.1904 1.7169 1.3443 0.9641
0.9641 0.7633 0.7633 0.8626 0.8626 0.6218 0.6218 0.5850 0.5084 0.4162
0.4162 0.3945 0.3822 0.1637 0.1673 0.1746 0.1746 0.1873 0.3351 0.2121
0.3222 0.3035 0.3035 0.2816 0.2348 0.2675 0.2426 0.2462 0.2498 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67523386
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403725.46958562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81843386
PAW double counting = 61488.71242852 -59867.07567645
entropy T*S EENTRO = -0.00128126
eigenvalues EBANDS = -2577.36621439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97540521 eV
energy without entropy = -416.97412395 energy(sigma->0) = -416.97497812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6759
total energy-change (2. order) :-0.6907478E-03 (-0.1128755E-05)
number of electron 674.0000010 magnetization -0.0161932
augmentation part 200.2138427 magnetization -0.0089695
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.032688 electrons x Angstroem
Tr[quadrupol] -14358.975602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.866208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18920E-02 rms(broyden)= 0.18916E-02
rms(prec ) = 0.21343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
14.8523 12.4923 3.0504 1.7053 1.7053 2.3130 2.3130 1.7419 1.3104 0.9798
0.9798 0.9684 0.9684 0.7535 0.7535 0.7185 0.6166 0.6166 0.5193 0.5193
0.4258 0.4258 0.3810 0.3810 0.1516 0.1812 0.1669 0.1702 0.1738 0.3337
0.2117 0.3204 0.3010 0.3010 0.2780 0.2665 0.2345 0.2528 0.2433 0.2499
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51850004
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403726.09285255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82102905
PAW double counting = 61488.15794555 -59866.51893960
entropy T*S EENTRO = -0.00127422
eigenvalues EBANDS = -2576.59176050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97609596 eV
energy without entropy = -416.97482174 energy(sigma->0) = -416.97567122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6667
total energy-change (2. order) :-0.5802087E-03 (-0.7800313E-06)
number of electron 674.0000010 magnetization -0.0067843
augmentation part 200.2136983 magnetization -0.0014790
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031093 electrons x Angstroem
Tr[quadrupol] -14358.981314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.731190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13198E-02 rms(broyden)= 0.13193E-02
rms(prec ) = 0.14357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
14.9402 12.5932 3.1386 2.4596 2.2934 1.6977 1.6977 1.7466 1.2892 1.2892
0.9655 0.9655 0.7465 0.7465 0.9007 0.8562 0.6261 0.6261 0.5648 0.5324
0.4300 0.4300 0.3962 0.3825 0.1491 0.1810 0.1669 0.1699 0.1739 0.3491
0.3319 0.2114 0.3048 0.3048 0.2953 0.2778 0.2667 0.2339 0.2428 0.2500
0.2481 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38348497
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403726.58718949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82242983
PAW double counting = 61488.01124067 -59866.37317194
entropy T*S EENTRO = -0.00127339
eigenvalues EBANDS = -2575.96345309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97667617 eV
energy without entropy = -416.97540278 energy(sigma->0) = -416.97625170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6532
total energy-change (2. order) :-0.3726364E-03 (-0.5199953E-06)
number of electron 674.0000010 magnetization -0.0054755
augmentation part 200.2135199 magnetization -0.0021256
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.030004 electrons x Angstroem
Tr[quadrupol] -14358.976039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.437015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86041E-03 rms(broyden)= 0.85975E-03
rms(prec ) = 0.94473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
15.1369 12.5718 3.2941 2.6247 2.2600 1.7246 1.7246 1.6448 1.4488 1.2364
1.1402 0.9698 0.9698 0.7478 0.7478 0.8201 0.6664 0.6664 0.5928 0.5683
0.4552 0.4225 0.4225 0.3854 0.3854 0.1485 0.1665 0.1809 0.1698 0.1739
0.3396 0.2115 0.3242 0.3039 0.3039 0.2847 0.2755 0.2667 0.2339 0.2501
0.2428 0.2462 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08931233
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.00328406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82364769
PAW double counting = 61487.99037998 -59866.35340965
entropy T*S EENTRO = -0.00128008
eigenvalues EBANDS = -2575.25367129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97704880 eV
energy without entropy = -416.97576873 energy(sigma->0) = -416.97662211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5197
total energy-change (2. order) :-0.2648668E-03 (-0.2934582E-06)
number of electron 674.0000010 magnetization -0.0087544
augmentation part 200.2134379 magnetization -0.0058352
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027692 electrons x Angstroem
Tr[quadrupol] -14359.029756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.394824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17675E-02 rms(broyden)= 0.17671E-02
rms(prec ) = 0.25080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
14.8973 12.5536 3.7513 2.6844 1.7292 1.7292 2.2552 1.8192 1.8192 0.9874
0.9874 1.0387 1.0387 0.9506 0.7295 0.7295 0.7081 0.6640 0.6640 0.5480
0.5480 0.0582 0.4524 0.4524 0.3880 0.3880 0.1664 0.1683 0.1740 0.1787
0.3596 0.3349 0.2119 0.3120 0.3120 0.2314 0.2896 0.2841 0.2753 0.2670
0.2499 0.2454 0.2454 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04712515
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.26442353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82426912
PAW double counting = 61487.91061271 -59866.27406613
entropy T*S EENTRO = -0.00128075
eigenvalues EBANDS = -2575.95080651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97731367 eV
energy without entropy = -416.97603292 energy(sigma->0) = -416.97688675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4918
total energy-change (2. order) :-0.3148743E-03 (-0.2429386E-06)
number of electron 674.0000010 magnetization -0.0073236
augmentation part 200.2134736 magnetization -0.0041339
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.026035 electrons x Angstroem
Tr[quadrupol] -14359.051955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.699768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15436E-02 rms(broyden)= 0.15433E-02
rms(prec ) = 0.22443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
11.0924 11.0924 3.9506 2.5704 1.7980 1.7980 2.2050 1.9640 1.5712 0.9411
0.9411 0.7333 0.7333 0.7865 0.7865 0.7407 0.7407 0.6030 0.6030 0.0917
0.5133 0.4457 0.3903 0.1663 0.1684 0.1783 0.1738 0.3457 0.3365 0.3365
0.3167 0.3167 0.2255 0.2886 0.2859 0.2402 0.2519 0.2439 0.2463 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35207162
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.44081378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82453231
PAW double counting = 61487.82486035 -59866.18867656
entropy T*S EENTRO = -0.00127846
eigenvalues EBANDS = -2576.07958029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97762854 eV
energy without entropy = -416.97635008 energy(sigma->0) = -416.97720239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4373
total energy-change (2. order) :-0.7318531E-04 (-0.1181879E-06)
number of electron 674.0000010 magnetization -0.0046450
augmentation part 200.2134482 magnetization -0.0018595
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.025574 electrons x Angstroem
Tr[quadrupol] -14359.064563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.822248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86185E-03 rms(broyden)= 0.86119E-03
rms(prec ) = 0.11385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
11.0426 11.0426 4.2513 2.5891 1.7930 1.7930 2.2197 2.0177 1.5935 1.0215
1.0215 0.7328 0.7328 0.7844 0.7844 0.7371 0.7371 0.6084 0.5500 0.5500
0.0690 0.4699 0.4120 0.3874 0.1785 0.1738 0.1664 0.1682 0.3459 0.3379
0.2242 0.3183 0.3183 0.2402 0.2439 0.2465 0.2520 0.3035 0.2923 0.2820
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47455241
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.61799362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82508353
PAW double counting = 61487.82134326 -59866.18585001
entropy T*S EENTRO = -0.00128183
eigenvalues EBANDS = -2576.02481174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97770173 eV
energy without entropy = -416.97641990 energy(sigma->0) = -416.97727445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4420
total energy-change (2. order) :-0.1487097E-03 (-0.1148439E-06)
number of electron 674.0000010 magnetization -0.0015406
augmentation part 200.2134218 magnetization 0.0005972
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.025662 electrons x Angstroem
Tr[quadrupol] -14359.066158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.828532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56769E-03 rms(broyden)= 0.56665E-03
rms(prec ) = 0.63627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
11.0414 11.0414 4.3613 2.5796 1.8056 1.8056 2.2245 2.0309 1.5926 1.0798
1.0798 0.7307 0.7307 0.7961 0.7961 0.6876 0.6876 0.6686 0.6212 0.6212
0.0489 0.4973 0.4192 0.3886 0.1665 0.1683 0.1919 0.1735 0.1820 0.2257
0.3455 0.3333 0.3333 0.3164 0.2409 0.2436 0.2475 0.2527 0.3034 0.2917
0.2803 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48083627
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.70739751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82529559
PAW double counting = 61487.82898511 -59866.19344321
entropy T*S EENTRO = -0.00127503
eigenvalues EBANDS = -2575.94210794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97785044 eV
energy without entropy = -416.97657540 energy(sigma->0) = -416.97742543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.6385924E-04 (-0.8527953E-07)
number of electron 674.0000010 magnetization -0.0022491
augmentation part 200.2134023 magnetization -0.0009281
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.025963 electrons x Angstroem
Tr[quadrupol] -14359.063477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.772539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96102E-03 rms(broyden)= 0.96041E-03
rms(prec ) = 0.13641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
11.2092 11.2092 4.3498 2.5588 1.8281 1.8281 2.2473 2.0437 1.6129 1.1313
1.1313 0.7423 0.7423 0.8301 0.8301 0.7418 0.6698 0.6698 0.6756 0.6756
0.0481 0.4871 0.4226 0.3880 0.3121 0.3121 0.3633 0.3533 0.1886 0.1663
0.1681 0.1749 0.1729 0.3152 0.3152 0.2392 0.2517 0.2517 0.2469 0.2442
0.2873 0.2816 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42484225
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.78458400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82555169
PAW double counting = 61487.79167531 -59866.15596349
entropy T*S EENTRO = -0.00127604
eigenvalues EBANDS = -2575.80941628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97791430 eV
energy without entropy = -416.97663826 energy(sigma->0) = -416.97748895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2965
total energy-change (2. order) :-0.4359142E-04 (-0.2635043E-07)
number of electron 674.0000010 magnetization -0.0062896
augmentation part 200.2134434 magnetization -0.0049911
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.026125 electrons x Angstroem
Tr[quadrupol] -14359.058136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.705640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72359E-03 rms(broyden)= 0.72283E-03
rms(prec ) = 0.10148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
11.2119 11.2119 4.3591 2.5980 2.5980 1.8191 1.8191 2.0174 1.6867 1.1711
1.1711 0.7489 0.7489 0.8782 0.8782 0.9091 0.7003 0.7003 0.6777 0.6777
0.0530 0.5992 0.4890 0.4181 0.3837 0.1840 0.1664 0.1682 0.1721 0.1746
0.3606 0.3262 0.3262 0.3187 0.3187 0.3130 0.2265 0.2858 0.2808 0.2713
0.2513 0.2473 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35794387
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.79185655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82544021
PAW double counting = 61487.72205541 -59866.08605474
entropy T*S EENTRO = -0.00127313
eigenvalues EBANDS = -2575.73546923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97795789 eV
energy without entropy = -416.97668476 energy(sigma->0) = -416.97753351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.1410932E-03 (-0.6522734E-07)
number of electron 674.0000010 magnetization -0.0053744
augmentation part 200.2134856 magnetization -0.0032867
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.026443 electrons x Angstroem
Tr[quadrupol] -14359.050958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.647469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58342E-03 rms(broyden)= 0.58246E-03
rms(prec ) = 0.71337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
12.0787 4.0853 4.0853 2.7991 2.0294 2.0294 1.4724 1.4724 1.3079 1.3079
1.2083 0.7513 0.7513 0.9250 0.7155 0.6678 0.6338 0.6338 0.0403 0.4338
0.4338 0.4295 0.4295 0.3831 0.1780 0.1750 0.1667 0.1681 0.3567 0.2176
0.3386 0.3170 0.3073 0.3003 0.2804 0.2736 0.2556 0.2511 0.2428 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29977243
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.78143335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82518037
PAW double counting = 61487.67714069 -59866.04060300
entropy T*S EENTRO = -0.00127252
eigenvalues EBANDS = -2575.68813986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97809898 eV
energy without entropy = -416.97682646 energy(sigma->0) = -416.97767481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2727
total energy-change (2. order) :-0.6901022E-04 (-0.1649722E-07)
number of electron 674.0000010 magnetization -0.0056106
augmentation part 200.2134802 magnetization -0.0038086
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026648 electrons x Angstroem
Tr[quadrupol] -14359.044462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.580729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37443E-03 rms(broyden)= 0.37295E-03
rms(prec ) = 0.41621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
12.1013 4.3302 4.3302 3.0649 2.0091 2.0091 1.4767 1.4767 1.4900 1.4900
1.0727 1.0148 0.7635 0.7635 0.7974 0.6792 0.6792 0.6346 0.0419 0.5503
0.4111 0.4111 0.4438 0.1667 0.1681 0.1749 0.1791 0.3913 0.2175 0.3567
0.3441 0.3441 0.3069 0.3069 0.3103 0.2805 0.2729 0.2561 0.2511 0.2427
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23303170
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.77063903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82506560
PAW double counting = 61487.70953522 -59866.07285873
entropy T*S EENTRO = -0.00127314
eigenvalues EBANDS = -2575.63228588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97816799 eV
energy without entropy = -416.97689486 energy(sigma->0) = -416.97774361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.9446536E-04 (-0.7106053E-07)
number of electron 674.0000010 magnetization -0.0030766
augmentation part 200.2134631 magnetization -0.0013680
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.027038 electrons x Angstroem
Tr[quadrupol] -14359.037930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.523200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44116E-03 rms(broyden)= 0.43991E-03
rms(prec ) = 0.55126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
12.1512 4.4380 4.4380 3.3139 1.5613 1.5613 2.0855 1.8729 1.8729 1.4750
1.0455 1.0455 0.7811 0.7811 0.9366 0.6859 0.6859 0.6218 0.6218 0.0423
0.4178 0.4178 0.4399 0.4399 0.3929 0.1667 0.1682 0.1751 0.1791 0.3558
0.3460 0.2150 0.3221 0.3057 0.3057 0.2806 0.2744 0.2682 0.2545 0.2514
0.2426 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17550220
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.77860798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82500707
PAW double counting = 61487.72287172 -59866.08606600
entropy T*S EENTRO = -0.00127346
eigenvalues EBANDS = -2575.56695228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97826246 eV
energy without entropy = -416.97698900 energy(sigma->0) = -416.97783797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.5453750E-04 (-0.5009494E-07)
number of electron 674.0000010 magnetization -0.0027388
augmentation part 200.2134172 magnetization -0.0018057
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.027256 electrons x Angstroem
Tr[quadrupol] -14359.031842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.454171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29866E-03 rms(broyden)= 0.29681E-03
rms(prec ) = 0.39300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
12.1787 4.4729 4.4729 3.7776 1.6021 1.6021 2.1414 1.9043 1.9043 1.3969
0.7794 0.7794 1.1056 1.0185 0.9693 0.7395 0.6767 0.6492 0.6492 0.0433
0.4380 0.4380 0.4311 0.4311 0.3930 0.1667 0.1682 0.1751 0.1787 0.3677
0.3350 0.3350 0.3248 0.2182 0.2998 0.2998 0.2697 0.2359 0.2535 0.2535
0.2513 0.2448 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10647310
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.80022896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82511522
PAW double counting = 61487.73177407 -59866.09497143
entropy T*S EENTRO = -0.00127377
eigenvalues EBANDS = -2575.47646149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97831699 eV
energy without entropy = -416.97704323 energy(sigma->0) = -416.97789240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2693
total energy-change (2. order) :-0.2748408E-04 (-0.1689362E-07)
number of electron 674.0000010 magnetization -0.0014860
augmentation part 200.2134116 magnetization -0.0007076
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027423 electrons x Angstroem
Tr[quadrupol] -14359.025984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.381285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18011E-03 rms(broyden)= 0.17702E-03
rms(prec ) = 0.20418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
12.1858 4.4678 4.4678 4.3605 1.6172 1.6172 2.2168 1.9638 1.9638 1.4135
1.4135 0.7487 0.7487 0.8921 0.8921 0.7637 0.7637 0.7340 0.6567 0.6567
0.0435 0.4889 0.4038 0.4038 0.4448 0.3926 0.3527 0.3527 0.3496 0.1667
0.1684 0.1749 0.1799 0.1896 0.3112 0.3041 0.2212 0.2808 0.2740 0.2614
0.2614 0.2513 0.2427 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03358662
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.79101715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82506542
PAW double counting = 61487.73440872 -59866.09760585
entropy T*S EENTRO = -0.00127488
eigenvalues EBANDS = -2575.41276361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97834448 eV
energy without entropy = -416.97706959 energy(sigma->0) = -416.97791952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2861
total energy-change (2. order) :-0.2662981E-04 (-0.2216529E-07)
number of electron 674.0000010 magnetization -0.0001339
augmentation part 200.2134056 magnetization 0.0003227
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.027599 electrons x Angstroem
Tr[quadrupol] -14359.020363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.307775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10757E-03 rms(broyden)= 0.10232E-03
rms(prec ) = 0.11689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
11.9146 5.5646 4.7751 4.0890 2.2454 1.9286 1.9286 1.4821 1.4821 0.9422
0.9422 0.9594 0.9594 0.6703 0.6703 0.0372 0.6695 0.5931 0.5931 0.5583
0.4331 0.4331 0.3987 0.3785 0.3719 0.1680 0.1667 0.1806 0.1860 0.3174
0.3174 0.3147 0.2301 0.2418 0.2456 0.2576 0.2644 0.2880 0.2770 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96007634
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.78999020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82505843
PAW double counting = 61487.74134467 -59866.10467588
entropy T*S EENTRO = -0.00127499
eigenvalues EBANDS = -2575.34016575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97837111 eV
energy without entropy = -416.97709612 energy(sigma->0) = -416.97794611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2702
total energy-change (2. order) :-0.1627109E-04 (-0.1533647E-07)
number of electron 674.0000010 magnetization -0.0003825
augmentation part 200.2134050 magnetization -0.0002790
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.027749 electrons x Angstroem
Tr[quadrupol] -14359.010903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.149286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85144E-04 rms(broyden)= 0.78411E-04
rms(prec ) = 0.10672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
11.9164 5.7465 4.8700 4.0563 2.3091 1.9538 1.9538 1.6405 1.4039 1.1154
0.9918 0.9918 0.9321 0.6584 0.6584 0.6703 0.6244 0.6244 0.0364 0.5476
0.5016 0.4226 0.4226 0.1680 0.1668 0.1811 0.1843 0.3784 0.3875 0.3567
0.2243 0.3162 0.3162 0.3136 0.2422 0.2451 0.2529 0.2643 0.2901 0.2795
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80158685
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.79208657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82505580
PAW double counting = 61487.74839616 -59866.11191403
entropy T*S EENTRO = -0.00127499
eigenvalues EBANDS = -2575.17940686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97838738 eV
energy without entropy = -416.97711239 energy(sigma->0) = -416.97796238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2597
total energy-change (2. order) :-0.1160898E-04 (-0.1294238E-07)
number of electron 674.0000010 magnetization -0.0011336
augmentation part 200.2134069 magnetization -0.0010003
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027843 electrons x Angstroem
Tr[quadrupol] -14359.001694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.987062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63915E-04 rms(broyden)= 0.54625E-04
rms(prec ) = 0.69334E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
11.9226 6.7937 4.4871 4.2569 2.5397 1.9983 1.9983 1.8841 1.3395 1.3395
1.0109 1.0109 0.9167 0.6436 0.6436 0.6554 0.6554 0.6618 0.0365 0.5499
0.5499 0.4196 0.4196 0.4377 0.3824 0.3684 0.1679 0.1668 0.1795 0.1818
0.2176 0.3346 0.3202 0.3202 0.2409 0.2461 0.2548 0.2548 0.2650 0.2755
0.2938 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63936299
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.78509931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82500625
PAW double counting = 61487.73853381 -59866.10204653
entropy T*S EENTRO = -0.00127527
eigenvalues EBANDS = -2575.02413720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97839899 eV
energy without entropy = -416.97712372 energy(sigma->0) = -416.97797390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2828
total energy-change (2. order) :-0.1295372E-04 (-0.2311396E-07)
number of electron 674.0000010 magnetization -0.0012545
augmentation part 200.2134164 magnetization -0.0009771
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.027903 electrons x Angstroem
Tr[quadrupol] -14358.979738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.572908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71206E-04 rms(broyden)= 0.62999E-04
rms(prec ) = 0.68124E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
11.9380 6.9452 4.3716 4.3716 2.5673 2.0152 2.0152 1.8938 1.4277 1.4277
0.9714 0.9714 0.8995 0.6888 0.6888 0.6907 0.6907 0.6630 0.0367 0.5506
0.5331 0.5331 0.4243 0.4243 0.4125 0.3805 0.3687 0.1676 0.1667 0.1803
0.1863 0.2041 0.3273 0.3109 0.3109 0.3029 0.2630 0.2630 0.2428 0.2428
0.2496 0.2732 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22520828
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.77528015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82493711
PAW double counting = 61487.72870483 -59866.09222499
entropy T*S EENTRO = -0.00127511
eigenvalues EBANDS = -2574.61973818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97841194 eV
energy without entropy = -416.97713683 energy(sigma->0) = -416.97798690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2305
total energy-change (2. order) :-0.3608817E-05 (-0.6170676E-08)
number of electron 674.0000010 magnetization -0.0012545
augmentation part 200.2134164 magnetization -0.0009771
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.027906 electrons x Angstroem
Tr[quadrupol] -14358.966869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.323196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97549647
Ewald energy TEWEN = 353852.78062296
-Hartree energ DENC = -403727.77194739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82491543
PAW double counting = 61487.72727275 -59866.09074870
entropy T*S EENTRO = -0.00127514
eigenvalues EBANDS = -2574.37338524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97841555 eV
energy without entropy = -416.97714041 energy(sigma->0) = -416.97799050
--------------------------------------------------------------------------------------------------------
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 -73.9215 2 -73.9138 3 -73.9149 4 -73.9252 5 -73.9218
6 -73.9248 7 -73.9192 8 -73.9245 9 -73.9320 10 -73.9126
11 -73.9236 12 -73.9108 13 -73.9281 14 -73.9221 15 -73.9260
16 -73.9157 17 -74.4356 18 -74.4494 19 -74.4306 20 -74.4360
21 -74.4340 22 -74.4459 23 -74.4309 24 -74.4484 25 -74.4368
26 -74.4350 27 -74.4395 28 -74.4359 29 -74.4479 30 -74.4437
31 -74.4430 32 -74.4448 33 -74.4574 34 -74.4351 35 -74.4615
36 -74.4411 37 -74.4348 38 -74.4271 39 -74.4384 40 -74.4393
41 -74.4361 42 -74.4336 43 -74.4385 44 -74.4293 45 -74.4242
46 -74.4376 47 -74.4640 48 -74.4289 49 -73.9303 50 -73.9118
51 -73.9533 52 -73.9248 53 -73.9878 54 -73.8914 55 -73.9314
56 -73.9236 57 -73.9227 58 -73.9200 59 -73.9229 60 -73.9193
61 -73.9303 62 -73.9587 63 -73.9039 64 -73.9303 65 -40.5126
66 -40.0251 67 -39.6161 68 -40.1249 69 -76.7363 70 -76.3493
71 -76.7556 72 -75.9682 73 -95.0109
E-fermi : -0.2705 XC(G=0): -5.1298 alpha+bet : -5.3833
Fermi energy: -0.2705339275
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.0163 1.00000
3 -20.8409 1.00000
4 -20.4315 1.00000
5 -12.2801 1.00000
6 -9.8729 1.00000
7 -9.7216 1.00000
8 -8.6522 1.00000
9 -8.5065 1.00000
10 -8.0341 1.00000
11 -8.0303 1.00000
12 -8.0293 1.00000
13 -8.0279 1.00000
14 -8.0266 1.00000
15 -8.0219 1.00000
16 -7.4124 1.00000
17 -7.3491 1.00000
18 -7.2011 1.00000
19 -7.1009 1.00000
20 -7.0986 1.00000
21 -7.0952 1.00000
22 -6.9603 1.00000
23 -6.9568 1.00000
24 -6.9566 1.00000
25 -6.9504 1.00000
26 -6.9421 1.00000
27 -6.9395 1.00000
28 -6.9362 1.00000
29 -6.9339 1.00000
30 -6.9330 1.00000
31 -6.8055 1.00000
32 -6.4999 1.00000
33 -6.4947 1.00000
34 -6.4940 1.00000
35 -6.4670 1.00000
36 -6.2204 1.00000
37 -6.1958 1.00000
38 -6.1936 1.00000
39 -6.1900 1.00000
40 -6.1897 1.00000
41 -6.1872 1.00000
42 -6.1864 1.00000
43 -6.1836 1.00000
44 -6.1819 1.00000
45 -6.1813 1.00000
46 -6.1797 1.00000
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48 -6.1761 1.00000
49 -6.1727 1.00000
50 -6.1717 1.00000
51 -6.0919 1.00000
52 -6.0869 1.00000
53 -6.0853 1.00000
54 -6.0302 1.00000
55 -6.0278 1.00000
56 -6.0246 1.00000
57 -6.0226 1.00000
58 -6.0205 1.00000
59 -6.0180 1.00000
60 -5.8765 1.00000
61 -5.8345 1.00000
62 -5.8313 1.00000
63 -5.8279 1.00000
64 -5.8241 1.00000
65 -5.8197 1.00000
66 -5.7099 1.00000
67 -5.7067 1.00000
68 -5.7037 1.00000
69 -5.7019 1.00000
70 -5.6984 1.00000
71 -5.6975 1.00000
72 -5.4616 1.00000
73 -5.3585 1.00000
74 -5.3558 1.00000
75 -5.3535 1.00000
76 -5.3522 1.00000
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78 -5.3347 1.00000
79 -5.2623 1.00000
80 -5.2587 1.00000
81 -5.2231 1.00000
82 -5.2057 1.00000
83 -5.2013 1.00000
84 -5.1924 1.00000
85 -5.1903 1.00000
86 -5.1888 1.00000
87 -5.1777 1.00000
88 -5.1552 1.00000
89 -5.1523 1.00000
90 -5.1499 1.00000
91 -5.1488 1.00000
92 -5.1475 1.00000
93 -5.1312 1.00000
94 -4.7582 1.00000
95 -4.7533 1.00000
96 -4.7462 1.00000
97 -4.7384 1.00000
98 -4.7368 1.00000
99 -4.7332 1.00000
100 -4.6943 1.00000
101 -4.6908 1.00000
102 -4.6869 1.00000
103 -4.6842 1.00000
104 -4.6832 1.00000
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106 -4.6788 1.00000
107 -4.6778 1.00000
108 -4.6767 1.00000
109 -4.6753 1.00000
110 -4.6695 1.00000
111 -4.6537 1.00000
112 -4.5577 1.00000
113 -4.5521 1.00000
114 -4.5489 1.00000
115 -4.5472 1.00000
116 -4.5460 1.00000
117 -4.5427 1.00000
118 -4.3240 1.00000
119 -4.2838 1.00000
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128 -4.1759 1.00000
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160 -3.4744 1.00000
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188 -3.2514 1.00000
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191 -3.2437 1.00000
192 -3.2418 1.00000
193 -3.2378 1.00000
194 -3.2027 1.00000
195 -3.1376 1.00000
196 -3.1343 1.00000
197 -3.1287 1.00000
198 -3.1234 1.00000
199 -3.1203 1.00000
200 -3.1080 1.00000
201 -3.0923 1.00000
202 -3.0709 1.00000
203 -3.0659 1.00000
204 -3.0570 1.00000
205 -3.0495 1.00000
206 -3.0471 1.00000
207 -3.0040 1.00000
208 -2.9923 1.00000
209 -2.9746 1.00000
210 -2.9671 1.00000
211 -2.9607 1.00000
212 -2.9446 1.00000
213 -2.9391 1.00000
214 -2.9357 1.00000
215 -2.9305 1.00000
216 -2.9112 1.00000
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219 -2.5648 1.00000
220 -2.5587 1.00000
221 -2.5557 1.00000
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224 -2.5022 1.00000
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227 -2.4932 1.00000
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230 -2.4410 1.00000
231 -2.4349 1.00000
232 -2.4299 1.00000
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237 -2.2912 1.00000
238 -2.2880 1.00000
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240 -2.2829 1.00000
241 -2.2782 1.00000
242 -2.2731 1.00000
243 -2.2082 1.00000
244 -2.2001 1.00000
245 -2.1976 1.00000
246 -2.1878 1.00000
247 -2.1324 1.00000
248 -2.0642 1.00000
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250 -1.9067 1.00000
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253 -1.8969 1.00000
254 -1.8933 1.00000
255 -1.8593 1.00000
256 -1.8394 1.00000
257 -1.8233 1.00000
258 -1.8231 1.00000
259 -1.8155 1.00000
260 -1.8130 1.00000
261 -1.8116 1.00000
262 -1.8088 1.00000
263 -1.7863 1.00000
264 -1.7843 1.00000
265 -1.7804 1.00000
266 -1.7777 1.00000
267 -1.7769 1.00000
268 -1.7703 1.00000
269 -1.6138 1.00000
270 -1.6080 1.00000
271 -1.6045 1.00000
272 -1.6007 1.00000
273 -1.5963 1.00000
274 -1.5941 1.00000
275 -1.5552 1.00000
276 -1.5406 1.00000
277 -1.5376 1.00000
278 -1.5317 1.00000
279 -1.5287 1.00000
280 -1.4985 1.00000
281 -1.4930 1.00000
282 -1.4853 1.00000
283 -1.4827 1.00000
284 -1.4777 1.00000
285 -1.4678 1.00000
286 -1.4585 1.00000
287 -1.4483 1.00000
288 -1.3542 1.00000
289 -1.3329 1.00000
290 -1.3304 1.00000
291 -1.3252 1.00000
292 -1.3220 1.00000
293 -1.3150 1.00000
294 -1.3110 1.00000
295 -1.2160 1.00000
296 -1.2128 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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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) -37.72205
E6 (eV) : -19.9452
E8 (eV) : -17.7768
% 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 389311.96628388754.15407************ -342.54223 -214.64405 -48.54351
Hartree399551.98802399130.33557************ -249.98199 -174.80315 11.60286
E(xc) -2991.09375 -2991.49394 -3009.51431 -0.37280 -0.22071 -0.29951
Local ************************807016.29503 574.79038 385.09755 26.98294
n-local 308.18687 301.76943 239.36112 2.15370 2.21651 0.26679
augment 3336.11086 3338.55925 3449.89467 0.30018 -0.92933 -0.31212
Kinetic 9864.55220 9878.14905 10142.60421 14.83163 4.17283 10.76833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69358 -39.62545 -26.77192 0.02433 0.01745 -0.01886
-------------------------------------------------------------------------------------
Total -66.46267 -66.13659 -2.63309 -0.79679 0.90712 0.44691
in kB -34.43145 -34.26253 -1.36409 -0.41278 0.46994 0.23152
external pressure = -23.35 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
-----------------------------------------------------------------------------------------------
-.742E+00 -.288E-01 0.287E+04 0.727E+00 0.544E-01 -.287E+04 0.165E-01 -.266E-01 -.103E+01 -.502E-04 -.278E-03 -.444E-03
0.261E+00 -.627E+00 0.287E+04 -.251E+00 0.620E+00 -.287E+04 -.886E-02 0.579E-02 -.999E+00 0.225E-04 -.337E-03 -.740E-03
-.883E-01 -.832E+00 0.288E+04 0.115E+00 0.842E+00 -.287E+04 -.253E-01 -.100E-01 -.103E+01 0.112E-03 -.287E-03 -.404E-03
0.122E+01 -.188E+01 0.287E+04 -.121E+01 0.188E+01 -.287E+04 -.796E-02 -.457E-02 -.102E+01 -.151E-03 -.124E-03 -.590E-03
0.101E+01 0.155E+01 0.287E+04 -.102E+01 -.153E+01 -.287E+04 0.124E-01 -.247E-01 -.104E+01 -.287E-03 0.151E-03 -.405E-03
0.642E+00 0.136E+01 0.287E+04 -.631E+00 -.133E+01 -.287E+04 -.950E-02 -.269E-01 -.108E+01 -.189E-03 0.215E-03 -.459E-03
-.855E+00 0.230E+01 0.287E+04 0.865E+00 -.227E+01 -.287E+04 -.847E-02 -.324E-01 -.105E+01 0.426E-04 0.924E-04 -.271E-03
0.177E+01 0.826E+00 0.287E+04 -.175E+01 -.823E+00 -.287E+04 -.157E-01 -.426E-02 -.104E+01 -.235E-03 0.146E-03 -.684E-03
-.342E-01 -.207E+01 0.287E+04 0.385E-01 0.207E+01 -.287E+04 -.200E-02 -.377E-02 -.103E+01 -.172E-04 -.170E-05 -.494E-03
0.133E+00 -.151E+01 0.288E+04 -.159E+00 0.152E+01 -.287E+04 0.288E-01 -.130E-01 -.103E+01 -.903E-04 -.279E-04 -.437E-03
-.151E+01 -.758E+00 0.287E+04 0.149E+01 0.752E+00 -.287E+04 0.207E-01 0.616E-02 -.100E+01 0.146E-03 -.207E-03 -.638E-03
0.580E+00 -.206E+01 0.288E+04 -.574E+00 0.207E+01 -.288E+04 -.348E-02 -.128E-01 -.102E+01 0.289E-04 -.486E-04 -.394E-03
-.167E+01 0.153E+01 0.287E+04 0.167E+01 -.153E+01 -.287E+04 0.488E-02 -.311E-02 -.107E+01 0.240E-03 0.175E-03 -.479E-03
-.914E+00 0.154E+01 0.288E+04 0.929E+00 -.152E+01 -.288E+04 -.123E-01 -.253E-01 -.104E+01 0.266E-03 0.174E-03 -.359E-03
-.730E+00 0.119E+01 0.287E+04 0.729E+00 -.120E+01 -.287E+04 0.144E-02 0.770E-02 -.993E+00 0.184E-03 0.115E-03 -.707E-03
0.895E+00 0.752E+00 0.288E+04 -.903E+00 -.734E+00 -.288E+04 0.899E-02 -.200E-01 -.103E+01 -.220E-04 0.245E-03 -.511E-03
0.452E+00 -.197E+01 0.106E+04 -.458E+00 0.199E+01 -.106E+04 0.741E-02 -.129E-01 -.373E+00 0.649E-04 -.402E-03 -.168E-02
-.187E+01 0.461E+00 0.107E+04 0.187E+01 -.441E+00 -.107E+04 -.999E-03 -.225E-01 -.424E+00 -.226E-03 -.109E-03 -.158E-02
-.265E+01 -.244E+01 0.107E+04 0.265E+01 0.248E+01 -.107E+04 0.123E-02 -.403E-01 -.363E+00 -.158E-04 -.697E-03 -.170E-02
0.411E+01 0.661E+00 0.107E+04 -.410E+01 -.628E+00 -.107E+04 -.141E-01 -.337E-01 -.335E+00 -.204E-03 0.220E-03 -.163E-02
-.263E+00 0.154E+01 0.106E+04 0.257E+00 -.155E+01 -.106E+04 0.608E-02 0.593E-02 -.390E+00 0.266E-03 -.197E-03 -.179E-02
0.300E+01 0.412E+01 0.107E+04 -.296E+01 -.412E+01 -.107E+04 -.391E-01 0.181E-02 -.392E+00 -.632E-05 0.448E-03 -.174E-02
0.517E+00 -.148E+01 0.107E+04 -.499E+00 0.150E+01 -.106E+04 -.197E-01 -.183E-01 -.356E+00 -.315E-03 -.167E-03 -.176E-02
0.170E+01 0.227E+01 0.106E+04 -.163E+01 -.227E+01 -.106E+04 -.751E-01 -.197E-02 -.433E+00 -.506E-03 0.362E-03 -.166E-02
-.385E+01 0.499E+00 0.108E+04 0.382E+01 -.452E+00 -.108E+04 0.252E-01 -.466E-01 -.398E+00 0.176E-03 -.827E-04 -.151E-02
-.610E+00 -.575E+01 0.107E+04 0.618E+00 0.576E+01 -.107E+04 -.784E-02 -.365E-02 -.350E+00 -.704E-04 -.429E-03 -.159E-02
0.153E+01 0.747E+00 0.108E+04 -.153E+01 -.748E+00 -.108E+04 -.153E-02 -.582E-03 -.325E+00 0.254E-03 0.230E-03 -.155E-02
0.271E+01 -.528E+01 0.107E+04 -.272E+01 0.528E+01 -.107E+04 0.230E-02 0.575E-02 -.358E+00 0.216E-04 -.113E-03 -.161E-02
-.298E+01 0.369E+01 0.106E+04 0.298E+01 -.369E+01 -.106E+04 0.547E-02 -.299E-02 -.409E+00 0.376E-04 0.393E-03 -.157E-02
-.325E+00 0.574E+00 0.106E+04 0.310E+00 -.594E+00 -.106E+04 0.164E-01 0.198E-01 -.427E+00 0.287E-03 0.231E-04 -.168E-02
-.126E+01 0.535E+01 0.107E+04 0.121E+01 -.536E+01 -.107E+04 0.509E-01 0.534E-02 -.409E+00 0.474E-03 0.458E-03 -.160E-02
0.195E+00 -.280E+01 0.105E+04 -.186E+00 0.270E+01 -.105E+04 -.792E-02 0.936E-01 -.506E+00 -.237E-03 0.624E-04 -.166E-02
0.938E+01 0.174E+02 -.741E+03 -.935E+01 -.174E+02 0.741E+03 -.322E-01 0.231E-02 0.326E+00 0.364E-03 0.481E-03 -.154E-02
0.154E+02 -.515E+01 -.735E+03 -.154E+02 0.515E+01 0.734E+03 0.795E-02 -.305E-02 0.368E+00 0.663E-04 0.147E-03 -.157E-02
0.103E+02 0.966E+01 -.765E+03 -.103E+02 -.965E+01 0.765E+03 0.372E-01 -.120E-01 0.379E+00 -.326E-03 0.410E-03 -.154E-02
0.264E+01 -.329E+01 -.763E+03 -.267E+01 0.326E+01 0.763E+03 0.273E-01 0.310E-01 0.419E+00 -.193E-03 -.116E-03 -.162E-02
0.257E+01 0.140E+02 -.777E+03 -.254E+01 -.140E+02 0.777E+03 -.252E-01 0.787E-02 0.373E+00 0.433E-03 0.157E-03 -.147E-02
-.393E+01 -.549E+01 -.779E+03 0.393E+01 0.547E+01 0.779E+03 0.205E-02 0.916E-02 0.402E+00 0.133E-03 -.550E-03 -.148E-02
0.302E+01 0.606E+01 -.780E+03 -.302E+01 -.609E+01 0.780E+03 0.306E-04 0.244E-01 0.387E+00 -.146E-04 0.263E-04 -.139E-02
0.696E+01 -.612E+01 -.773E+03 -.695E+01 0.618E+01 0.773E+03 -.170E-01 -.600E-01 0.392E+00 0.153E-03 -.198E-03 -.150E-02
-.162E+02 -.703E+01 -.747E+03 0.162E+02 0.700E+01 0.746E+03 -.131E-01 0.337E-01 0.430E+00 -.503E-04 -.399E-03 -.168E-02
-.931E+01 0.143E+02 -.742E+03 0.941E+01 -.143E+02 0.742E+03 -.942E-01 0.625E-02 0.454E+00 0.267E-03 0.340E-03 -.169E-02
-.247E+01 -.857E+01 -.721E+03 0.245E+01 0.859E+01 0.721E+03 0.218E-01 -.139E-01 0.290E+00 0.177E-03 -.147E-03 -.164E-02
-.971E+01 0.569E+01 -.772E+03 0.969E+01 -.574E+01 0.772E+03 0.208E-01 0.551E-01 0.394E+00 -.306E-03 0.281E-03 -.171E-02
-.661E+01 -.160E+02 -.756E+03 0.661E+01 0.160E+02 0.755E+03 0.675E-03 -.687E-01 0.443E+00 -.173E-03 -.564E-03 -.150E-02
-.168E+01 -.195E+01 -.785E+03 0.165E+01 0.195E+01 0.785E+03 0.236E-01 -.554E-02 0.384E+00 -.441E-03 0.123E-03 -.154E-02
0.394E+01 -.197E+02 -.774E+03 -.394E+01 0.196E+02 0.774E+03 0.583E-03 0.109E+00 0.199E+00 -.114E-03 -.210E-03 -.152E-02
-.379E+01 0.603E+01 -.782E+03 0.380E+01 -.602E+01 0.782E+03 -.155E-01 -.117E-01 0.378E+00 0.222E-04 0.218E-03 -.157E-02
0.103E+02 0.593E+02 -.243E+04 -.102E+02 -.598E+02 0.243E+04 -.112E+00 0.478E+00 0.131E+01 0.182E-03 0.216E-03 -.433E-03
0.274E+02 0.596E+02 -.260E+04 -.273E+02 -.597E+02 0.260E+04 -.309E-01 0.142E+00 0.996E+00 0.190E-03 0.191E-03 -.129E-03
0.702E+02 0.563E+02 -.250E+04 -.706E+02 -.572E+02 0.250E+04 0.431E+00 0.833E+00 0.218E+01 0.485E-04 0.300E-03 -.269E-03
-.114E+02 0.667E+02 -.258E+04 0.114E+02 -.668E+02 0.258E+04 -.273E-01 0.252E-01 0.855E+00 0.176E-03 0.146E-03 -.346E-03
0.245E+02 -.828E+02 -.246E+04 -.241E+02 0.836E+02 0.245E+04 -.362E+00 -.802E+00 0.234E+01 0.486E-05 -.518E-04 -.372E-03
0.123E+02 -.251E+02 -.262E+04 -.124E+02 0.252E+02 0.262E+04 0.599E-01 -.884E-01 0.906E+00 -.138E-04 -.110E-03 -.318E-03
0.530E+02 -.262E+02 -.257E+04 -.534E+02 0.265E+02 0.257E+04 0.392E+00 -.231E+00 0.121E+01 0.414E-04 -.101E-04 -.395E-03
0.881E+01 0.797E+01 -.264E+04 -.884E+01 -.793E+01 0.264E+04 0.226E-01 -.482E-01 0.985E+00 0.233E-03 -.184E-03 -.251E-03
0.121E+02 0.164E+02 -.264E+04 -.122E+02 -.165E+02 0.264E+04 0.389E-01 0.109E+00 0.995E+00 -.158E-03 0.156E-03 -.148E-03
-.214E+01 0.126E+02 -.261E+04 0.202E+01 -.127E+02 0.261E+04 0.110E+00 0.164E-01 0.100E+01 -.184E-03 0.193E-03 -.429E-03
-.285E+02 0.182E+02 -.263E+04 0.285E+02 -.182E+02 0.262E+04 0.250E-01 0.132E-01 0.962E+00 -.209E-03 0.133E-03 -.398E-03
-.796E+02 0.236E+02 -.253E+04 0.796E+02 -.236E+02 0.253E+04 -.859E-02 0.429E-01 0.402E+00 -.416E-04 0.900E-04 -.551E-03
-.142E+02 -.247E+02 -.263E+04 0.142E+02 0.248E+02 0.263E+04 -.245E-01 -.380E-01 0.979E+00 -.773E-05 -.304E-03 -.159E-03
-.465E+02 -.811E+02 -.247E+04 0.469E+02 0.811E+02 0.247E+04 -.387E+00 0.130E-01 0.383E+00 -.322E-04 -.294E-03 -.450E-03
-.652E+01 -.552E+02 -.261E+04 0.660E+01 0.553E+02 0.261E+04 -.697E-01 -.125E+00 0.987E+00 -.209E-03 -.220E-03 -.278E-03
-.377E+02 -.285E+02 -.261E+04 0.377E+02 0.285E+02 0.261E+04 -.241E-01 -.249E-01 0.932E+00 -.155E-04 -.258E-03 -.420E-03
-.161E+02 0.218E+02 -.211E+03 0.154E+02 -.213E+02 0.203E+03 0.918E+00 -.163E+01 0.768E+01 -.623E-05 0.942E-05 0.574E-04
-.649E+02 -.245E+02 -.250E+03 0.696E+02 0.253E+02 0.246E+03 -.445E+01 -.865E+00 0.503E+01 -.392E-05 -.117E-04 0.516E-04
-.277E+02 0.337E+02 -.319E+03 0.342E+02 -.372E+02 0.322E+03 -.655E+01 0.354E+01 -.318E+01 0.144E-04 -.144E-05 0.589E-04
0.251E+02 -.901E+02 -.336E+03 -.258E+02 0.978E+02 0.339E+03 0.560E+00 -.765E+01 -.322E+01 0.116E-04 -.871E-05 0.457E-04
-.305E+02 -.165E+03 -.166E+04 0.889E-01 0.174E+03 0.166E+04 0.297E+02 -.851E+01 0.376E+01 -.906E-05 -.614E-04 0.328E-03
0.171E+03 -.333E+01 -.182E+04 -.200E+03 -.175E+02 0.179E+04 0.289E+02 0.209E+02 0.257E+02 0.968E-04 -.170E-04 0.327E-03
-.188E+03 0.263E+03 -.168E+04 0.207E+03 -.298E+03 0.170E+04 -.187E+02 0.350E+02 -.226E+02 -.709E-04 0.615E-04 0.255E-03
0.257E+03 0.540E+02 -.168E+04 -.305E+03 -.632E+02 0.169E+04 0.480E+02 0.906E+01 -.147E+02 0.158E-04 -.177E-04 0.275E-03
-.194E+03 -.130E+03 -.175E+04 0.198E+03 0.139E+03 0.177E+04 -.349E+01 -.891E+01 -.161E+02 -.514E-04 -.425E-04 0.259E-03
-----------------------------------------------------------------------------------------------
-.749E+02 -.411E+02 0.169E+02 0.114E-12 0.199E-12 0.114E-11 0.749E+02 0.411E+02 -.168E+02 -.863E-06 -.959E-04 -.630E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00197 6.36541 0.01849 0.001528 -0.001235 -0.007048
9.61871 8.76654 0.01622 0.001553 -0.000890 -0.005043
8.23240 6.36653 0.01740 0.001789 -0.000979 -0.006991
6.84478 8.76670 0.02576 0.002015 -0.001053 -0.004064
12.38730 3.96439 0.01994 0.000920 -0.000037 -0.004320
11.00378 1.56243 0.03032 0.000800 0.000431 -0.004117
9.61789 3.96425 0.02076 0.001593 -0.000123 -0.005389
2.68871 1.56505 0.01909 0.002256 -0.001174 -0.007478
15.16068 8.76622 0.03154 0.002223 -0.000552 -0.002509
13.77260 6.36716 0.01630 0.002911 -0.000767 -0.003386
12.38761 8.76594 0.02362 0.001755 -0.000274 -0.003383
5.45952 6.36628 0.01520 0.002238 0.000094 -0.005719
8.23119 1.56274 0.02587 0.001928 0.000103 -0.005371
6.84689 3.96377 0.01880 0.002187 -0.000100 -0.009045
5.45993 1.56283 0.02324 0.000530 -0.000589 -0.010141
4.07346 3.96412 0.01365 0.001327 -0.001165 -0.009219
12.38784 7.16065 2.31585 0.001552 -0.000287 -0.006772
11.00276 4.75742 2.31585 0.000553 -0.001423 -0.005630
9.61791 7.16389 2.31213 -0.000234 -0.000694 -0.006970
13.77441 4.75996 2.30635 0.000024 -0.001266 -0.007406
11.00307 9.56103 2.32212 0.000197 0.000432 -0.007307
4.07553 2.36074 2.31494 -0.003530 -0.001434 -0.012755
8.23367 9.56493 2.31366 -0.001264 -0.000869 -0.007158
12.39222 2.35734 2.32043 -0.003119 -0.000431 -0.008614
8.23083 4.76057 2.31112 -0.002666 0.000040 -0.004222
6.84355 7.16060 2.31401 0.000161 -0.000716 -0.003106
5.45833 4.75946 2.30508 -0.002520 -0.000624 -0.010660
15.16083 7.15874 2.31700 0.001542 -0.000026 -0.001905
9.61883 2.35612 2.32119 0.000754 0.001180 -0.003974
13.77373 9.56030 2.32575 0.001508 0.000101 -0.005589
6.84520 2.35871 2.31842 -0.000343 -0.000768 -0.011093
16.54724 9.55407 2.33418 0.000110 -0.001384 -0.005236
5.45979 3.15125 4.56653 -0.004381 -0.003198 -0.015259
4.06882 5.55260 4.55415 -0.000033 -0.001239 -0.000798
2.68180 3.15185 4.56978 -0.007282 -0.000644 -0.012880
12.38328 5.55067 4.56560 -0.001882 0.001036 -0.007101
6.84650 0.75622 4.58366 0.000308 0.000735 -0.009742
11.00211 7.95605 4.57758 -0.001684 -0.003532 -0.007912
4.07208 0.75717 4.57862 -0.001530 -0.003058 -0.010311
13.77325 7.96107 4.57584 -0.000950 -0.000881 -0.005087
9.61933 5.55233 4.56534 -0.011048 0.001307 0.011024
8.23898 3.15149 4.56964 0.001794 0.003003 -0.001380
6.84326 5.55459 4.55798 -0.000155 0.004560 0.010588
11.00205 3.14811 4.57877 -0.009180 0.005280 0.004255
8.23073 7.96722 4.56241 -0.000023 -0.019448 0.015168
1.29877 0.75355 4.58334 -0.003392 -0.001441 -0.009534
5.45870 7.94744 4.59288 -0.000472 -0.006326 0.003401
9.61791 0.75199 4.58842 -0.000314 -0.001236 -0.006937
6.84778 3.93450 6.83960 0.000509 -0.003978 -0.014240
5.45616 1.54314 6.88004 0.000649 0.000170 -0.012694
4.05315 3.93388 6.83441 0.000717 -0.008941 -0.014311
8.23038 1.54772 6.88688 -0.001286 0.001551 -0.009270
5.45199 6.34229 6.85850 -0.001098 -0.011939 0.017070
15.15259 8.75333 6.88932 -0.002356 -0.001889 -0.008105
13.75133 6.35706 6.83976 -0.002613 -0.004486 -0.005851
12.38300 8.75500 6.88250 -0.001173 -0.002245 -0.010035
2.67901 1.54324 6.87964 -0.002676 -0.001729 -0.013808
12.37654 3.94858 6.87306 -0.006056 -0.002273 -0.009886
10.99729 1.54911 6.88695 -0.006293 0.005740 -0.010609
9.61691 3.94902 6.88305 -0.013085 0.010395 0.021519
9.61509 8.75465 6.87584 -0.007862 -0.010706 -0.011385
8.24319 6.36307 6.83338 -0.002489 -0.015696 0.018473
6.84571 8.75367 6.88111 0.002267 -0.014115 -0.010968
10.99931 6.35225 6.87417 -0.010015 -0.004181 -0.000080
8.38372 3.50521 9.67399 0.253308 -1.057917 -0.380666
8.28886 5.36804 8.88833 0.274242 0.016617 0.492462
5.53726 4.89853 9.61190 -0.025465 0.102780 0.023701
4.69024 6.19831 9.60425 -0.089416 0.074111 0.136633
7.59666 5.25247 9.61685 -0.658718 0.485409 0.299527
4.73462 5.30672 9.21569 0.001052 0.054793 0.006012
8.50846 3.28383 10.62809 -0.008043 0.145580 0.093468
6.41122 4.38830 11.54124 0.064041 -0.055033 0.006114
7.79776 4.64787 11.19434 0.261798 0.339542 -0.358947
-----------------------------------------------------------------------------------
total drift: -0.000260 0.000005 -0.003059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7004653812 eV
energy without entropy= -454.6991902386 energy(sigma->0) = -454.70004033
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
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 7.211 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 1.155 0.673 0.373 2.201
66 1.113 0.645 0.323 2.080
67 1.153 0.643 0.349 2.145
68 1.179 0.629 0.353 2.161
69 0.150 0.634 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.151 0.631 0.000 0.783
72 0.154 0.626 0.000 0.780
73 0.523 0.672 0.097 1.292
--------------------------------------------------
tot 29.41 21.40 462.34 513.15
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): 5934.840
User time (sec): 4810.880
System time (sec): 1123.960
Elapsed time (sec): 5938.850
Maximum memory used (kb): 220208.
Average memory used (kb): N/A
Minor page faults: 185070
Major page faults: 0
Voluntary context switches: 3770