iterations/neb2_max2_image05_iter12_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 04:53:14
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 51 2.79 63 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 2.29 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 2.29
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 0.597 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)
0.660861040 0.662957630 0.000636690
0.411056090 0.913035570 0.000558520
0.410997170 0.663074140 0.000599390
0.160849920 0.913051610 0.000886880
0.910845690 0.412891110 0.000686610
0.911139390 0.162727230 0.001043710
0.661062010 0.412876520 0.000714860
0.161011940 0.163000330 0.000657240
0.910939640 0.913002240 0.001086050
0.910670700 0.663139520 0.000561170
0.660832960 0.912973080 0.000813240
0.160905700 0.663048210 0.000523430
0.661044800 0.162759780 0.000890600
0.411152330 0.412826590 0.000647820
0.411082180 0.162768730 0.000800320
0.160980350 0.412863120 0.000470070
0.744449290 0.745781550 0.079713190
0.744667700 0.495485750 0.079713120
0.494442290 0.746118760 0.079585310
0.994529330 0.495750270 0.079386280
0.494548010 0.995781720 0.079928930
0.244662660 0.245871120 0.079681830
0.244554610 0.996187680 0.079637910
0.994977440 0.245516720 0.079870880
0.494485370 0.495813680 0.079550450
0.244376570 0.745775960 0.079650050
0.244473900 0.495698240 0.079342740
0.994663160 0.745582880 0.079752810
0.744890440 0.245390020 0.079896760
0.744490160 0.995705470 0.080053730
0.494583380 0.245659100 0.079801750
0.994976130 0.995055910 0.080344250
0.328352610 0.328203350 0.157183120
0.077842370 0.578302800 0.156756500
0.077756670 0.328264890 0.157294640
0.827877990 0.578101570 0.157150950
0.578150790 0.078760310 0.157772390
0.578041010 0.828622640 0.157563240
0.327857690 0.078859440 0.157599040
0.827726980 0.829145150 0.157503330
0.578494650 0.578274010 0.157141280
0.579013990 0.328227370 0.157289870
0.327982540 0.578509760 0.156888270
0.828409230 0.327875310 0.157604100
0.327489980 0.829787350 0.157040470
0.077904130 0.078481820 0.157761540
0.078492800 0.827725580 0.158090040
0.828342490 0.078319950 0.157936460
0.412758190 0.409777850 0.235424790
0.411768460 0.160717710 0.236815210
0.160723870 0.409712820 0.235244580
0.661754800 0.161194280 0.237050290
0.161476140 0.660547720 0.236074690
0.910881050 0.911659820 0.237134430
0.909278550 0.662087900 0.235428410
0.660986960 0.911832810 0.236899810
0.161273380 0.160727990 0.236801550
0.910698980 0.411244570 0.236574750
0.911248150 0.161339280 0.237052900
0.661765080 0.411292160 0.236920350
0.411349750 0.911798260 0.236670540
0.412156090 0.662702530 0.235216340
0.161610600 0.911696180 0.236852150
0.661308150 0.661586780 0.236612870
0.573606450 0.365131950 0.332882850
0.467922320 0.559022920 0.305999940
0.244312950 0.510190370 0.330842890
0.100283960 0.645538630 0.330578430
0.411831800 0.547170030 0.330964800
0.150736450 0.552690370 0.317213700
0.596514060 0.341920490 0.365921530
0.349696520 0.457027400 0.397264030
0.461283110 0.484077070 0.385277740
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)
0.66086104 0.66295763 0.00063669
0.41105609 0.91303557 0.00055852
0.41099717 0.66307414 0.00059939
0.16084992 0.91305161 0.00088688
0.91084569 0.41289111 0.00068661
0.91113939 0.16272723 0.00104371
0.66106201 0.41287652 0.00071486
0.16101194 0.16300033 0.00065724
0.91093964 0.91300224 0.00108605
0.91067070 0.66313952 0.00056117
0.66083296 0.91297308 0.00081324
0.16090570 0.66304821 0.00052343
0.66104480 0.16275978 0.00089060
0.41115233 0.41282659 0.00064782
0.41108218 0.16276873 0.00080032
0.16098035 0.41286312 0.00047007
0.74444929 0.74578155 0.07971319
0.74466770 0.49548575 0.07971312
0.49444229 0.74611876 0.07958531
0.99452933 0.49575027 0.07938628
0.49454801 0.99578172 0.07992893
0.24466266 0.24587112 0.07968183
0.24455461 0.99618768 0.07963791
0.99497744 0.24551672 0.07987088
0.49448537 0.49581368 0.07955045
0.24437657 0.74577596 0.07965005
0.24447390 0.49569824 0.07934274
0.99466316 0.74558288 0.07975281
0.74489044 0.24539002 0.07989676
0.74449016 0.99570547 0.08005373
0.49458338 0.24565910 0.07980175
0.99497613 0.99505591 0.08034425
0.32835261 0.32820335 0.15718312
0.07784237 0.57830280 0.15675650
0.07775667 0.32826489 0.15729464
0.82787799 0.57810157 0.15715095
0.57815079 0.07876031 0.15777239
0.57804101 0.82862264 0.15756324
0.32785769 0.07885944 0.15759904
0.82772698 0.82914515 0.15750333
0.57849465 0.57827401 0.15714128
0.57901399 0.32822737 0.15728987
0.32798254 0.57850976 0.15688827
0.82840923 0.32787531 0.15760410
0.32748998 0.82978735 0.15704047
0.07790413 0.07848182 0.15776154
0.07849280 0.82772558 0.15809004
0.82834249 0.07831995 0.15793646
0.41275819 0.40977785 0.23542479
0.41176846 0.16071771 0.23681521
0.16072387 0.40971282 0.23524458
0.66175480 0.16119428 0.23705029
0.16147614 0.66054772 0.23607469
0.91088105 0.91165982 0.23713443
0.90927855 0.66208790 0.23542841
0.66098696 0.91183281 0.23689981
0.16127338 0.16072799 0.23680155
0.91069898 0.41124457 0.23657475
0.91124815 0.16133928 0.23705290
0.66176508 0.41129216 0.23692035
0.41134975 0.91179826 0.23667054
0.41215609 0.66270253 0.23521634
0.16161060 0.91169618 0.23685215
0.66130815 0.66158678 0.23661287
0.57360645 0.36513195 0.33288285
0.46792232 0.55902292 0.30599994
0.24431295 0.51019037 0.33084289
0.10028396 0.64553863 0.33057843
0.41183180 0.54717003 0.33096480
0.15073645 0.55269037 0.31721370
0.59651406 0.34192049 0.36592153
0.34969652 0.45702740 0.39726403
0.46128311 0.48407707 0.38527774
position of ions in cartesian coordinates (Angst):
11.00197134 6.36541173 0.01849738
9.61870345 8.76654414 0.01622635
8.23240176 6.36653040 0.01741373
6.84478186 8.76669815 0.02576600
12.38729486 3.96438897 0.01994768
11.00378036 1.56243140 0.03032229
9.61788759 3.96424888 0.02076841
2.68870712 1.56505358 0.01909441
15.16067704 8.76622412 0.03155237
13.77259407 6.36715815 0.01630334
12.38760793 8.76594414 0.02362658
5.45951918 6.36628144 0.01520690
8.23118738 1.56274393 0.02587408
6.84688746 3.96376948 0.01882073
5.45992671 1.56282986 0.02325123
4.07345852 3.96412022 0.01365667
12.38783599 7.16064860 2.31586046
11.00275547 4.75742440 2.31585843
9.61790298 7.16388634 2.31214524
13.77441244 4.75996420 2.30636294
11.00306898 9.56103430 2.32212823
4.07552419 2.36074048 2.31494938
8.23366786 9.56493214 2.31367340
12.39222366 2.35733769 2.32044174
8.23082715 4.76057303 2.31113247
6.84354934 7.16059493 2.31402609
5.45833533 4.75946463 2.30509800
15.16083055 7.15874106 2.31701152
9.61883203 2.35612118 2.32119361
13.77372963 9.56030218 2.32575397
6.84519461 2.35870476 2.31843334
16.54724144 9.55406541 2.33419428
5.45979072 3.15125637 4.56654881
4.06882258 5.55259531 4.55415447
2.68180002 3.15184725 4.56978873
12.38327613 5.55066319 4.56561419
6.84650309 0.75621997 4.58366852
11.00210959 7.95605033 4.57759221
4.07207833 0.75717177 4.57863229
13.77324919 7.96106723 4.57585168
9.61934418 5.55231888 4.56533326
8.23898124 3.15148700 4.56965015
6.84324862 5.55458244 4.55798271
11.00204941 3.14810668 4.57877929
8.23073217 7.96723334 4.56240448
1.29877518 0.75354604 4.58335331
5.45869631 7.94743718 4.59289702
9.61791205 0.75199184 4.58843515
6.84779093 3.93449689 6.83965806
5.45616570 1.54313692 6.88005312
4.05315143 3.93387250 6.83442253
8.23038081 1.54771273 6.88688276
5.45198226 6.34227289 6.85853923
15.15258582 8.75333483 6.88932723
13.75132984 6.35706099 6.83976323
12.38299428 8.75499580 6.88251095
2.67900907 1.54323563 6.87965626
12.37654079 3.94857965 6.87306718
10.99729214 1.54910495 6.88695859
9.61689963 3.94903659 6.88310769
9.61510026 8.75466406 6.87585011
8.24319058 6.36296238 6.83360209
6.84570169 8.75368394 6.88112632
10.99932917 6.35224946 6.87417465
8.38360705 3.50582766 9.67104981
8.28672250 5.36747884 8.89003642
5.53688728 4.89861134 9.61178405
4.69034862 6.19816257 9.60410085
7.59914669 5.25367289 9.61532583
4.73501068 5.30667663 9.21582320
8.50890986 3.28296199 10.63090316
6.41055805 4.38816516 11.54147839
7.79765575 4.64788355 11.19324775
--------------------------------------------------------------------------------------------------------
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) : 0.4226831E+04 (-0.2538962E+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] -14360.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848800
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404337.83305696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99520535
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00225197
eigenvalues EBANDS = 2472.24790944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.83093061 eV
energy without entropy = 4226.83318257 energy(sigma->0) = 4226.83168126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4331490E+04 (-0.3929232E+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] -14360.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848800
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404337.83305696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99520535
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00060418
eigenvalues EBANDS = -1859.24378392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.65911497 eV
energy without entropy = -104.65851079 energy(sigma->0) = -104.65891357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3216883E+03 (-0.3014959E+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] -14360.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848800
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404337.83305696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99520535
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00689935
eigenvalues EBANDS = -2180.93954840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34737592 eV
energy without entropy = -426.35427527 energy(sigma->0) = -426.34967570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8465207E+01 (-0.8361920E+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] -14360.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848800
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404337.83305696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99520535
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01003650
eigenvalues EBANDS = -2189.40789219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81258257 eV
energy without entropy = -434.82261906 energy(sigma->0) = -434.81592807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2999969E+00 (-0.2991318E+00)
number of electron 674.0000010 magnetization 69.7822561
augmentation part 188.7182437 magnetization 54.6709932
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14360.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99202E+01 rms(broyden)= 0.99198E+01
rms(prec ) = 0.99883E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848800
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404337.83305696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99520535
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01008312
eigenvalues EBANDS = -2189.70793569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11257943 eV
energy without entropy = -435.12266256 energy(sigma->0) = -435.11594048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5729996E+02 (-0.1147261E+02)
number of electron 674.0000010 magnetization 66.5480685
augmentation part 198.5294796 magnetization 47.9149770
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.131066 electrons x Angstroem
Tr[quadrupol] -14350.717900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction 1.126797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68002E+01 rms(broyden)= 0.68001E+01
rms(prec ) = 0.70122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77861819
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403608.50871152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.53284090
PAW double counting = 52047.34015257 -50338.50474253
entropy T*S EENTRO = 0.00158013
eigenvalues EBANDS = -2781.36506529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81261451 eV
energy without entropy = -377.81419465 energy(sigma->0) = -377.81314123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) :-0.1439351E+03 (-0.1799900E+02)
number of electron 674.0000010 magnetization 63.6792644
augmentation part 193.6074326 magnetization 52.5964174
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.139228 electrons x Angstroem
Tr[quadrupol] -14370.909556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.133882 eV
added-field ion interaction -50.304706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94376E+01 rms(broyden)= 0.94374E+01
rms(prec ) = 0.10926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
1.3762 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.21373514
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404390.14912483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47565393
PAW double counting = 57058.88841946 -55395.17129620
entropy T*S EENTRO = -0.00677466
eigenvalues EBANDS = -2032.91106832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.74774245 eV
energy without entropy = -521.74096779 energy(sigma->0) = -521.74548423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.7455073E+02 (-0.8165217E+01)
number of electron 674.0000010 magnetization 62.2890316
augmentation part 199.6777235 magnetization 48.9199782
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.239460 electrons x Angstroem
Tr[quadrupol] -14364.768938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146722 eV
added-field ion interaction 72.706904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66066E+01 rms(broyden)= 0.66061E+01
rms(prec ) = 0.83515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
1.6492 0.4949 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.21250533
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403859.05013975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.18324159
PAW double counting = 60088.70959074 -58458.68450276
entropy T*S EENTRO = -0.00870060
eigenvalues EBANDS = -2583.47172500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19701743 eV
energy without entropy = -447.18831683 energy(sigma->0) = -447.19411723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.2327801E+01 (-0.4255763E+01)
number of electron 674.0000010 magnetization 60.1828924
augmentation part 200.0739174 magnetization 47.6726282
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.167656 electrons x Angstroem
Tr[quadrupol] -14353.392038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.137464 eV
added-field ion interaction -57.440700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68917E+01 rms(broyden)= 0.68913E+01
rms(prec ) = 0.96264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
2.0493 0.7115 0.3012 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.07415942
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403677.09575747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69820946
PAW double counting = 60943.97913244 -59322.60025176
entropy T*S EENTRO = 0.00375465
eigenvalues EBANDS = -2629.49677813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.52481836 eV
energy without entropy = -449.52857301 energy(sigma->0) = -449.52606991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) : 0.5409660E+02 (-0.4278975E+01)
number of electron 674.0000011 magnetization 58.0821726
augmentation part 201.2847757 magnetization 40.2424669
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.014389 electrons x Angstroem
Tr[quadrupol] -14366.032490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030104 eV
added-field ion interaction 23.853729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42907E+01 rms(broyden)= 0.42904E+01
rms(prec ) = 0.50700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7486
2.2453 0.7610 0.3691 0.2618 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.47594907
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403903.06699466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.80946924
PAW double counting = 61869.46838953 -60256.10292710
entropy T*S EENTRO = 0.00669905
eigenvalues EBANDS = -2422.93151468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.42821652 eV
energy without entropy = -395.43491557 energy(sigma->0) = -395.43044953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9604
total energy-change (2. order) : 0.1807952E+02 (-0.7765284E+00)
number of electron 674.0000010 magnetization 57.0514617
augmentation part 201.0218636 magnetization 41.6059705
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.122987 electrons x Angstroem
Tr[quadrupol] -14366.093667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction 2.525138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25854E+01 rms(broyden)= 0.25853E+01
rms(prec ) = 0.29081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
1.9688 0.8085 0.8085 0.2904 0.2904 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17701902
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403961.63308605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01468610
PAW double counting = 62435.27564722 -60825.14092882
entropy T*S EENTRO = 0.00437954
eigenvalues EBANDS = -2321.95912223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34869217 eV
energy without entropy = -377.35307171 energy(sigma->0) = -377.35015202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.1736038E+01 (-0.5050393E+00)
number of electron 674.0000010 magnetization 56.0929554
augmentation part 201.0511404 magnetization 40.8203794
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.090400 electrons x Angstroem
Tr[quadrupol] -14363.861752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 0.507463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20954E+01 rms(broyden)= 0.20953E+01
rms(prec ) = 0.24091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
1.9052 0.8625 0.8625 0.4023 0.2663 0.2663 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15954717
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403922.86324349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.26250044
PAW double counting = 61833.36494814 -60214.90850840
entropy T*S EENTRO = -0.00798909
eigenvalues EBANDS = -2366.53262164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61265384 eV
energy without entropy = -375.60466475 energy(sigma->0) = -375.60999081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1493668E+00 (-0.2057583E+00)
number of electron 674.0000010 magnetization 54.7480828
augmentation part 200.8871141 magnetization 38.5949497
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.043495 electrons x Angstroem
Tr[quadrupol] -14363.367418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -0.373933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13155E+01 rms(broyden)= 0.13154E+01
rms(prec ) = 0.13862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.9747 0.9119 0.9119 0.6446 0.2811 0.2811 0.1079 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27833493
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403917.37794992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.35242511
PAW double counting = 61775.05755180 -60155.09503374
entropy T*S EENTRO = -0.00315201
eigenvalues EBANDS = -2370.58817624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.46328704 eV
energy without entropy = -375.46013503 energy(sigma->0) = -375.46223637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2548771E+01 (-0.1038730E+00)
number of electron 674.0000010 magnetization 53.1167756
augmentation part 200.8520594 magnetization 36.8649357
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.220595 electrons x Angstroem
Tr[quadrupol] -14363.345299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction -2.554671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11258E+01 rms(broyden)= 0.11257E+01
rms(prec ) = 0.12143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.0044 0.9929 0.9929 0.6308 0.1079 0.3121 0.3121 0.2583 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09622861
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403927.06095182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06152438
PAW double counting = 61903.97109842 -60284.74405458
entropy T*S EENTRO = -0.01440839
eigenvalues EBANDS = -2358.23420722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.01205757 eV
energy without entropy = -377.99764918 energy(sigma->0) = -378.00725478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.4368895E+01 (-0.1032553E+00)
number of electron 674.0000010 magnetization 50.4898386
augmentation part 200.7525916 magnetization 34.1726719
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.233217 electrons x Angstroem
Tr[quadrupol] -14363.520821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -3.396681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11047E+01 rms(broyden)= 0.11047E+01
rms(prec ) = 0.12419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.0109 1.1552 1.1552 0.6303 0.6303 0.3970 0.2769 0.2769 0.1079 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25405153
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403944.44572062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52874855
PAW double counting = 61936.07593195 -60316.34617644
entropy T*S EENTRO = 0.00184445
eigenvalues EBANDS = -2342.36234499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38095254 eV
energy without entropy = -382.38279699 energy(sigma->0) = -382.38156735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.5821511E+01 (-0.2322710E+00)
number of electron 674.0000010 magnetization 47.5480743
augmentation part 200.4257339 magnetization 32.0333543
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.040744 electrons x Angstroem
Tr[quadrupol] -14364.183441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -0.593415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95883E+00 rms(broyden)= 0.95880E+00
rms(prec ) = 0.10053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.0174 1.3962 1.3962 0.9449 0.5780 0.5780 0.1079 0.2826 0.2826 0.2312
0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05886001
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403976.52319713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.19960587
PAW double counting = 61865.12593845 -60243.39081100
entropy T*S EENTRO = 0.00156647
eigenvalues EBANDS = -2317.58713939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.20246370 eV
energy without entropy = -388.20403017 energy(sigma->0) = -388.20298586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.4948974E+01 (-0.1318767E+00)
number of electron 674.0000010 magnetization 45.9472461
augmentation part 200.2260784 magnetization 31.0938563
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.094645 electrons x Angstroem
Tr[quadrupol] -14364.626212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 1.378452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81992E+00 rms(broyden)= 0.81990E+00
rms(prec ) = 0.88455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.0286 1.4331 1.4331 0.9957 0.5423 0.5423 0.4588 0.1079 0.2803 0.2803
0.2374 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03051324
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403999.24016620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.11886821
PAW double counting = 61807.40068172 -60184.26976371
entropy T*S EENTRO = -0.00272451
eigenvalues EBANDS = -2300.10155953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15143775 eV
energy without entropy = -393.14871324 energy(sigma->0) = -393.15052958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1150593E+01 (-0.3592243E-01)
number of electron 674.0000010 magnetization 43.0365523
augmentation part 200.1741663 magnetization 28.4881934
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.062400 electrons x Angstroem
Tr[quadrupol] -14364.630380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 0.908825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69239E+00 rms(broyden)= 0.69238E+00
rms(prec ) = 0.72196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.0576 2.0576 0.9685 0.9685 0.7994 0.7994 0.5891 0.1079 0.2807 0.2807
0.2801 0.2283 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56103429
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404002.69632748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.56389947
PAW double counting = 61784.77360611 -60161.25529109
entropy T*S EENTRO = -0.00438087
eigenvalues EBANDS = -2297.15728461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.30203116 eV
energy without entropy = -394.29765029 energy(sigma->0) = -394.30057087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.3125451E+01 (-0.8126131E-01)
number of electron 674.0000010 magnetization 41.0064924
augmentation part 200.1639273 magnetization 27.4358120
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.005786 electrons x Angstroem
Tr[quadrupol] -14364.522936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.032480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64698E+00 rms(broyden)= 0.64697E+00
rms(prec ) = 0.68263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.2267 2.2267 0.8932 0.8932 0.9060 0.9060 0.5535 0.1079 0.3719 0.2824
0.2824 0.2561 0.2028 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68480219
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404001.25479378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.61530083
PAW double counting = 61703.10528511 -60078.62091945
entropy T*S EENTRO = -0.00879848
eigenvalues EBANDS = -2299.86107195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.42748250 eV
energy without entropy = -397.41868403 energy(sigma->0) = -397.42454968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.2101939E+01 (-0.4636867E-01)
number of electron 674.0000010 magnetization 40.2329318
augmentation part 200.1480813 magnetization 27.4739917
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.029956 electrons x Angstroem
Tr[quadrupol] -14364.616400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.061953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58957E+00 rms(broyden)= 0.58956E+00
rms(prec ) = 0.61940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.2217 2.2217 0.9033 0.9033 0.9336 0.9336 0.4993 0.3955 0.1079 0.2850
0.2850 0.2610 0.2190 0.2190 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59034464
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404001.75581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.16065798
PAW double counting = 61656.59451356 -60031.59413143
entropy T*S EENTRO = -0.01873141
eigenvalues EBANDS = -2299.41896804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.52942159 eV
energy without entropy = -399.51069018 energy(sigma->0) = -399.52317779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.6979570E+00 (-0.7965465E-02)
number of electron 674.0000010 magnetization 37.4501874
augmentation part 200.1450773 magnetization 25.0556333
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.035641 electrons x Angstroem
Tr[quadrupol] -14364.739712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -1.688824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56367E+00 rms(broyden)= 0.56367E+00
rms(prec ) = 0.58327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
2.3972 2.1680 1.1667 1.1667 1.0035 1.0035 0.5546 0.5546 0.5753 0.1079
0.2814 0.2814 0.3084 0.2468 0.2018 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96346242
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404002.38489855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57384278
PAW double counting = 61656.02963344 -60031.08696199
entropy T*S EENTRO = -0.02209282
eigenvalues EBANDS = -2298.21307688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.22737858 eV
energy without entropy = -400.20528576 energy(sigma->0) = -400.22001430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) :-0.2384064E+01 (-0.5494351E-01)
number of electron 674.0000010 magnetization 32.4423115
augmentation part 200.1247559 magnetization 21.2631064
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.025974 electrons x Angstroem
Tr[quadrupol] -14365.141626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.230742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54228E+00 rms(broyden)= 0.54228E+00
rms(prec ) = 0.55547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
3.5797 1.9643 1.4255 1.4255 0.9723 0.9723 0.6815 0.6089 0.6089 0.1079
0.3435 0.2820 0.2820 0.2637 0.2354 0.2012 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42156145
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404006.04958012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61596620
PAW double counting = 61669.47128555 -60044.97823303
entropy T*S EENTRO = -0.01889106
eigenvalues EBANDS = -2294.98626421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.61144221 eV
energy without entropy = -402.59255114 energy(sigma->0) = -402.60514519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13830
total energy-change (2. order) :-0.3729015E+01 (-0.1425879E+00)
number of electron 674.0000010 magnetization 27.3703652
augmentation part 200.0612855 magnetization 18.0854644
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.031985 electrons x Angstroem
Tr[quadrupol] -14365.497850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.515579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53484E+00 rms(broyden)= 0.53482E+00
rms(prec ) = 0.56113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
5.1482 2.0681 1.5096 1.5096 0.9228 0.9228 0.7546 0.6505 0.6505 0.4603
0.1079 0.2810 0.2810 0.3175 0.2514 0.2280 0.2030 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13671406
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -404005.48415512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.62562686
PAW double counting = 61648.72832995 -60024.66165343
entropy T*S EENTRO = -0.01465904
eigenvalues EBANDS = -2295.58337320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.34045690 eV
energy without entropy = -406.32579785 energy(sigma->0) = -406.33557055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13908
total energy-change (2. order) :-0.3466672E+01 (-0.1226627E+00)
number of electron 674.0000010 magnetization 22.5466535
augmentation part 200.0001661 magnetization 15.3840463
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.054066 electrons x Angstroem
Tr[quadrupol] -14365.526205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.239269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62499E+00 rms(broyden)= 0.62497E+00
rms(prec ) = 0.67487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
6.7188 2.0918 1.5779 1.5779 0.9525 0.9525 0.7119 0.6711 0.6711 0.4660
0.1079 0.3561 0.2815 0.2815 0.2592 0.2592 0.2151 0.2022 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41296895
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403992.65738446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75088866
PAW double counting = 61572.99896704 -59948.93115811
entropy T*S EENTRO = -0.02595745
eigenvalues EBANDS = -2308.26816685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80712919 eV
energy without entropy = -409.78117174 energy(sigma->0) = -409.79847671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13184
total energy-change (2. order) :-0.1987574E+01 (-0.7922620E-01)
number of electron 674.0000010 magnetization 21.0949263
augmentation part 200.0037096 magnetization 16.1019678
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.076153 electrons x Angstroem
Tr[quadrupol] -14365.424604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -2.926820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61226E+00 rms(broyden)= 0.61225E+00
rms(prec ) = 0.65745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
6.9379 2.0841 1.5985 1.5985 0.9696 0.9696 0.6877 0.6877 0.6746 0.3845
0.3845 0.1079 0.2830 0.2830 0.2667 0.2667 0.2177 0.2037 0.1977 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72533366
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403975.21214903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93470423
PAW double counting = 61507.08176140 -59883.21699022
entropy T*S EENTRO = -0.02688829
eigenvalues EBANDS = -2324.99318762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79470283 eV
energy without entropy = -411.76781454 energy(sigma->0) = -411.78574006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.6300771E+00 (-0.6522595E-02)
number of electron 674.0000010 magnetization 21.9306953
augmentation part 199.9982891 magnetization 17.7070606
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.079003 electrons x Angstroem
Tr[quadrupol] -14365.392338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -2.800641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61764E+00 rms(broyden)= 0.61764E+00
rms(prec ) = 0.65978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
6.8118 2.0839 1.5569 1.5569 0.9434 0.9434 0.5471 0.6674 0.6674 0.6804
0.4799 0.4799 0.1079 0.2822 0.2822 0.3074 0.2600 0.2338 0.2017 0.2105
0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85150003
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403969.27341286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28578953
PAW double counting = 61496.35451435 -59872.67588205
entropy T*S EENTRO = -0.02093472
eigenvalues EBANDS = -2330.85906728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42477996 eV
energy without entropy = -412.40384524 energy(sigma->0) = -412.41780172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.1355208E+00 (-0.1613485E-02)
number of electron 674.0000010 magnetization 23.6466282
augmentation part 200.0050347 magnetization 18.9289453
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.075609 electrons x Angstroem
Tr[quadrupol] -14365.452568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -2.454738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59489E+00 rms(broyden)= 0.59489E+00
rms(prec ) = 0.63391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
6.6367 2.0674 1.5493 1.5340 1.5340 0.9404 0.9404 0.6832 0.6832 0.6619
0.5438 0.5438 0.1079 0.2812 0.2812 0.3286 0.3175 0.2519 0.2402 0.2020
0.2105 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19741869
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403973.07888125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42663843
PAW double counting = 61503.80571795 -59880.04606540
entropy T*S EENTRO = -0.02630348
eigenvalues EBANDS = -2327.48049716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28925919 eV
energy without entropy = -412.26295571 energy(sigma->0) = -412.28049137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) : 0.2268919E+00 (-0.3349605E-02)
number of electron 674.0000010 magnetization 26.1105304
augmentation part 200.0051574 magnetization 20.3892686
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.075716 electrons x Angstroem
Tr[quadrupol] -14365.542584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -2.458211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56718E+00 rms(broyden)= 0.56717E+00
rms(prec ) = 0.60443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
6.5058 2.7182 2.0458 1.5288 1.5288 0.9669 0.9669 0.6922 0.6922 0.6148
0.6148 0.6540 0.1079 0.3928 0.2812 0.2812 0.3178 0.2489 0.2489 0.2239
0.2019 0.2100 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19394476
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403978.97357942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70566702
PAW double counting = 61524.15829309 -59900.43489405
entropy T*S EENTRO = -0.03013838
eigenvalues EBANDS = -2321.59437339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06236733 eV
energy without entropy = -412.03222895 energy(sigma->0) = -412.05232120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) : 0.1045077E+00 (-0.4659452E-02)
number of electron 674.0000010 magnetization 32.5534063
augmentation part 200.0089669 magnetization 25.4202153
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.079541 electrons x Angstroem
Tr[quadrupol] -14365.620628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -2.582404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52585E+00 rms(broyden)= 0.52584E+00
rms(prec ) = 0.56027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
6.4684 6.1735 1.9876 1.5550 1.5550 1.1045 1.1045 0.7583 0.7583 0.6541
0.6541 0.6386 0.5418 0.1079 0.3566 0.2816 0.2816 0.3044 0.2567 0.2380
0.2107 0.2019 0.1804 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06973423
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403983.50828502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92504135
PAW double counting = 61553.95401114 -59930.50347270
entropy T*S EENTRO = -0.02648146
eigenvalues EBANDS = -2316.78112018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95785961 eV
energy without entropy = -411.93137816 energy(sigma->0) = -411.94903246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14666
total energy-change (2. order) : 0.5051820E+00 (-0.2974607E-01)
number of electron 674.0000010 magnetization 35.1096417
augmentation part 200.0599163 magnetization 25.3448005
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.089296 electrons x Angstroem
Tr[quadrupol] -14365.659349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -2.632695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61707E+00 rms(broyden)= 0.61705E+00
rms(prec ) = 0.63562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
6.8214 6.3825 1.9725 1.5688 1.5688 1.1076 1.1076 0.7575 0.7575 0.6559
0.6559 0.6266 0.5429 0.1079 0.3610 0.2816 0.2816 0.3050 0.2571 0.2380
0.2108 0.2019 0.1812 0.1762 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01939470
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403980.39486368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92953686
PAW double counting = 61611.61394654 -59989.23145512
entropy T*S EENTRO = -0.00667701
eigenvalues EBANDS = -2319.29527291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45267760 eV
energy without entropy = -411.44600059 energy(sigma->0) = -411.45045193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) : 0.3043367E+00 (-0.3094685E-02)
number of electron 674.0000010 magnetization 23.3294281
augmentation part 200.0650217 magnetization 13.1458494
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.098842 electrons x Angstroem
Tr[quadrupol] -14365.698838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -2.914114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73376E+00 rms(broyden)= 0.73376E+00
rms(prec ) = 0.75072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
8.0636 1.9623 1.9623 2.0646 1.5635 1.5635 1.1373 1.1373 0.7407 0.7407
0.6592 0.6592 0.6980 0.5754 0.1079 0.3807 0.2815 0.2815 0.3137 0.2852
0.2542 0.2378 0.2106 0.2019 0.1791 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73792350
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403982.23538062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42192343
PAW double counting = 61638.12376338 -60016.02510780
entropy T*S EENTRO = 0.00019057
eigenvalues EBANDS = -2317.08436639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14834090 eV
energy without entropy = -411.14853147 energy(sigma->0) = -411.14840442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15325
total energy-change (2. order) :-0.2008780E+01 (-0.5391945E-01)
number of electron 674.0000010 magnetization 16.0039418
augmentation part 200.0838336 magnetization 9.4666052
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.066032 electrons x Angstroem
Tr[quadrupol] -14365.034838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.143817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48993E+00 rms(broyden)= 0.48990E+00
rms(prec ) = 0.49732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
11.5587 2.3741 2.3741 2.0517 1.6174 1.6174 1.2213 1.2213 0.7452 0.7452
0.6748 0.6748 0.6289 0.6289 0.5114 0.1079 0.3510 0.2815 0.2815 0.3089
0.2703 0.2573 0.2377 0.2106 0.2019 0.1794 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50837883
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403945.97410767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72520483
PAW double counting = 61497.99729365 -59875.23455358
entropy T*S EENTRO = -0.02824319
eigenvalues EBANDS = -2354.06380696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15712106 eV
energy without entropy = -413.12887786 energy(sigma->0) = -413.14770666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14606
total energy-change (2. order) :-0.8451463E-01 (-0.2347454E-01)
number of electron 674.0000010 magnetization 9.2998491
augmentation part 200.0845936 magnetization 6.3345007
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.029818 electrons x Angstroem
Tr[quadrupol] -14364.391832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.790151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59572E+00 rms(broyden)= 0.59569E+00
rms(prec ) = 0.60501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
14.6653 2.4268 2.4268 2.0567 1.6319 1.6319 1.2546 1.2546 0.7477 0.7477
0.7168 0.7168 0.5973 0.5973 0.5081 0.1079 0.3575 0.2815 0.2815 0.3192
0.2893 0.2589 0.2368 0.2019 0.2106 0.2216 0.1792 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86214602
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403914.69963925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32311816
PAW double counting = 61450.21349125 -59827.67848583
entropy T*S EENTRO = -0.01318555
eigenvalues EBANDS = -2386.16179353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24163568 eV
energy without entropy = -413.22845014 energy(sigma->0) = -413.23724050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13826
total energy-change (2. order) :-0.9567569E+00 (-0.1796823E-01)
number of electron 674.0000010 magnetization 4.8159597
augmentation part 200.1031325 magnetization 3.5409348
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.004112 electrons x Angstroem
Tr[quadrupol] -14363.849291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.072163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40112E+00 rms(broyden)= 0.40110E+00
rms(prec ) = 0.40891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
16.4891 2.4194 2.4194 2.0677 1.6310 1.6310 1.2557 1.2557 0.7427 0.7427
0.7264 0.7264 0.5805 0.5805 0.4936 0.4027 0.1079 0.3454 0.2816 0.2816
0.3002 0.2624 0.2378 0.2378 0.2106 0.2020 0.1778 0.1778 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72448615
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403889.59792108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19363152
PAW double counting = 61418.53538543 -59796.19526538
entropy T*S EENTRO = 0.01705932
eigenvalues EBANDS = -2411.78848156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19839257 eV
energy without entropy = -414.21545188 energy(sigma->0) = -414.20407901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11774
total energy-change (2. order) :-0.5114075E+00 (-0.6505565E-02)
number of electron 674.0000010 magnetization 4.3435443
augmentation part 200.1263766 magnetization 3.5990148
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.018006 electrons x Angstroem
Tr[quadrupol] -14363.447478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.369704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23963E+00 rms(broyden)= 0.23963E+00
rms(prec ) = 0.24670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
16.5368 2.4302 2.4302 2.0632 1.6305 1.6305 1.2533 1.2533 0.7401 0.7401
0.7250 0.7250 0.5800 0.5800 0.5051 0.3728 0.1079 0.3323 0.2815 0.2815
0.2945 0.2597 0.2372 0.2056 0.2056 0.2106 0.2019 0.1912 0.1783 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02201756
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403873.11985195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58547783
PAW double counting = 61402.38073061 -59780.10686912
entropy T*S EENTRO = 0.00658374
eigenvalues EBANDS = -2428.39060181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70980010 eV
energy without entropy = -414.71638384 energy(sigma->0) = -414.71199468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.3508592E-02 (-0.5626365E-03)
number of electron 674.0000010 magnetization 4.5562379
augmentation part 200.1296273 magnetization 3.9231507
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018969 electrons x Angstroem
Tr[quadrupol] -14363.356827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.446068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21966E+00 rms(broyden)= 0.21966E+00
rms(prec ) = 0.22603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
17.4276 2.5853 2.5853 1.8620 1.7185 1.7185 1.2352 1.2352 0.9087 0.9087
0.6823 0.6823 0.7269 0.7269 0.5996 0.5996 0.5234 0.1079 0.3688 0.2815
0.2815 0.3312 0.3036 0.2606 0.2543 0.2380 0.2106 0.2019 0.1793 0.1737
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09838130
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403869.72271926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57634743
PAW double counting = 61408.03730289 -59785.79920446
entropy T*S EENTRO = 0.00458988
eigenvalues EBANDS = -2431.81370232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70629151 eV
energy without entropy = -414.71088138 energy(sigma->0) = -414.70782147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.3513275E+00 (-0.2127011E-02)
number of electron 674.0000010 magnetization 2.8856039
augmentation part 200.1551992 magnetization 2.2896226
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.037564 electrons x Angstroem
Tr[quadrupol] -14362.962294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.547096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17690E+00 rms(broyden)= 0.17690E+00
rms(prec ) = 0.18328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
20.0444 2.3108 2.3108 2.1035 2.1035 1.4354 1.4354 1.4964 1.0139 1.0139
0.6897 0.6897 0.6632 0.6632 0.5911 0.5911 0.5378 0.5378 0.1079 0.3553
0.2815 0.2815 0.3107 0.2865 0.2532 0.2532 0.2380 0.2106 0.2019 0.1794
0.1738 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19937843
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403854.72925088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12446043
PAW double counting = 61463.11525989 -59841.41180182
entropy T*S EENTRO = 0.00432426
eigenvalues EBANDS = -2446.27270240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05761905 eV
energy without entropy = -415.06194331 energy(sigma->0) = -415.05906047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12473
total energy-change (2. order) :-0.4731401E+00 (-0.3211163E-02)
number of electron 674.0000010 magnetization 1.4501126
augmentation part 200.1999547 magnetization 1.2220860
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.064611 electrons x Angstroem
Tr[quadrupol] -14362.212468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 0.941026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11628E+00 rms(broyden)= 0.11627E+00
rms(prec ) = 0.12236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
21.5084 2.1847 2.1847 2.2608 2.2608 1.4886 1.4886 1.5047 1.0550 1.0550
0.7331 0.7331 0.6580 0.6580 0.6125 0.6125 0.6282 0.5026 0.1079 0.2815
0.2815 0.3561 0.3397 0.3074 0.2754 0.2570 0.2399 0.2399 0.2106 0.2019
0.1794 0.1738 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59322730
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403827.72827277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46173057
PAW double counting = 61499.26159555 -59878.15077019
entropy T*S EENTRO = -0.00020614
eigenvalues EBANDS = -2472.88077648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53075913 eV
energy without entropy = -415.53055299 energy(sigma->0) = -415.53069041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.3241909E+00 (-0.1740926E-02)
number of electron 674.0000010 magnetization 0.6162869
augmentation part 200.2184149 magnetization 0.6690475
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.078635 electrons x Angstroem
Tr[quadrupol] -14361.754628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 0.676035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11879E+00 rms(broyden)= 0.11879E+00
rms(prec ) = 0.12683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
22.0674 2.1860 2.1860 2.2796 2.2796 1.5928 1.4855 1.4855 1.1037 1.1037
0.7912 0.7912 0.6725 0.6725 0.6536 0.5988 0.5988 0.4499 0.4499 0.1079
0.3601 0.2815 0.2815 0.3111 0.2828 0.2578 0.2508 0.2383 0.2106 0.2019
0.1793 0.1888 0.1738 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32817757
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403812.07397143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06074147
PAW double counting = 61492.54304793 -59871.49030732
entropy T*S EENTRO = -0.00097362
eigenvalues EBANDS = -2488.13437764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85495001 eV
energy without entropy = -415.85397639 energy(sigma->0) = -415.85462547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.2384688E+00 (-0.1261689E-02)
number of electron 674.0000010 magnetization 0.8944520
augmentation part 200.2260124 magnetization 1.0920006
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.109710 electrons x Angstroem
Tr[quadrupol] -14361.537772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction 4.543895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92369E-01 rms(broyden)= 0.92367E-01
rms(prec ) = 0.98840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
22.0314 2.2224 2.2224 2.2808 2.2808 1.7069 1.4898 1.4898 1.1622 1.1622
0.8371 0.8371 0.6718 0.6718 0.6970 0.5651 0.5651 0.5733 0.5733 0.1079
0.3669 0.3457 0.2815 0.2815 0.3056 0.2835 0.2538 0.2516 0.2380 0.2106
0.2019 0.1793 0.1738 0.1667 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19586613
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403799.44966707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77685481
PAW double counting = 61481.85738900 -59860.70295017
entropy T*S EENTRO = -0.00022534
eigenvalues EBANDS = -2504.68339918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09341878 eV
energy without entropy = -416.09319345 energy(sigma->0) = -416.09334367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.2430804E+00 (-0.1832607E-02)
number of electron 674.0000010 magnetization 1.1036166
augmentation part 200.2173604 magnetization 1.2151238
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.121302 electrons x Angstroem
Tr[quadrupol] -14361.221635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 6.833594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70355E-01 rms(broyden)= 0.70354E-01
rms(prec ) = 0.77526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
22.2449 2.1967 2.1967 2.3868 2.3868 1.6549 1.4209 1.4209 1.1213 1.0266
1.0266 0.9160 0.9160 0.6862 0.6862 0.6027 0.6027 0.5496 0.5496 0.4790
0.1079 0.3631 0.2815 0.2815 0.3153 0.3064 0.2770 0.2555 0.2488 0.2381
0.2106 0.2019 0.1794 0.1737 0.1666 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48548747
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403788.04583873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53745169
PAW double counting = 61482.39291911 -59861.04855247
entropy T*S EENTRO = -0.00141713
eigenvalues EBANDS = -2518.56926216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33649919 eV
energy without entropy = -416.33508206 energy(sigma->0) = -416.33602681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) : 0.6478396E-02 (-0.2036089E-02)
number of electron 674.0000010 magnetization 0.8525484
augmentation part 200.2103023 magnetization 0.8900171
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.126221 electrons x Angstroem
Tr[quadrupol] -14360.680065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 7.863888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65923E-01 rms(broyden)= 0.65921E-01
rms(prec ) = 0.68429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
22.5811 2.1881 2.1881 2.2095 2.2095 2.1494 1.6917 1.3466 1.3466 1.0256
1.0256 0.7315 0.7315 0.7823 0.7823 0.6374 0.6374 0.5800 0.5800 0.5285
0.1079 0.3809 0.3472 0.2815 0.2815 0.3107 0.2938 0.2685 0.2544 0.2381
0.2477 0.2106 0.2019 0.1794 0.1737 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51574503
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403772.01548044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52946218
PAW double counting = 61490.42546241 -59868.96427367
entropy T*S EENTRO = -0.00194597
eigenvalues EBANDS = -2535.73170336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33002079 eV
energy without entropy = -416.32807482 energy(sigma->0) = -416.32937213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.5759233E-01 (-0.6506052E-03)
number of electron 674.0000010 magnetization 0.5593334
augmentation part 200.2103743 magnetization 0.6148487
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.125613 electrons x Angstroem
Tr[quadrupol] -14360.340229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction 7.451266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53528E-01 rms(broyden)= 0.53527E-01
rms(prec ) = 0.55366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
22.9063 2.7490 2.1958 2.1958 2.3375 2.3375 1.6220 1.3813 1.3813 1.0763
1.0763 0.8962 0.7938 0.7938 0.6554 0.6554 0.5711 0.5711 0.5846 0.5846
0.5526 0.1079 0.3614 0.3466 0.2815 0.2815 0.3076 0.2837 0.2559 0.2541
0.2381 0.2462 0.2106 0.2019 0.1794 0.1737 0.1681 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10312795
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403762.09362524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45404759
PAW double counting = 61486.23491677 -59864.69631219
entropy T*S EENTRO = -0.00161771
eigenvalues EBANDS = -2545.30086331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38761312 eV
energy without entropy = -416.38599541 energy(sigma->0) = -416.38707388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.1127918E+00 (-0.7194958E-03)
number of electron 674.0000010 magnetization 0.4933529
augmentation part 200.2125009 magnetization 0.5663117
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.122760 electrons x Angstroem
Tr[quadrupol] -14360.029541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 7.282014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50889E-01 rms(broyden)= 0.50888E-01
rms(prec ) = 0.55440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
23.0075 3.3544 2.2100 2.2100 2.2653 2.2653 1.7852 1.4273 1.4273 1.1462
1.1462 0.8215 0.8215 0.8192 0.6672 0.6672 0.6435 0.6435 0.5842 0.5842
0.5242 0.1079 0.3890 0.3664 0.2815 0.2815 0.3317 0.3058 0.2815 0.2019
0.2106 0.2381 0.2531 0.2531 0.2452 0.1794 0.1737 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.93389623
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403752.32054871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32681647
PAW double counting = 61478.41454963 -59856.77134667
entropy T*S EENTRO = -0.00093019
eigenvalues EBANDS = -2554.99555469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50040490 eV
energy without entropy = -416.49947471 energy(sigma->0) = -416.50009484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.5996448E-01 (-0.9508994E-03)
number of electron 674.0000010 magnetization 0.3228351
augmentation part 200.2134203 magnetization 0.3682606
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.111488 electrons x Angstroem
Tr[quadrupol] -14359.563680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 6.280723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41197E-01 rms(broyden)= 0.41196E-01
rms(prec ) = 0.44363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
23.0974 4.7542 2.2102 2.2102 2.1446 2.1446 2.0414 1.4068 1.4068 1.2194
1.2194 0.9458 0.9458 0.7612 0.7612 0.6996 0.6996 0.6582 0.5829 0.5829
0.5522 0.5522 0.1079 0.3633 0.3633 0.2815 0.2815 0.3081 0.3064 0.2811
0.2019 0.2106 0.2546 0.2513 0.2381 0.2434 0.1794 0.1737 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93268304
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403739.57662021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25093351
PAW double counting = 61479.81123513 -59858.09037421
entropy T*S EENTRO = -0.00082714
eigenvalues EBANDS = -2566.80011254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56036938 eV
energy without entropy = -416.55954224 energy(sigma->0) = -416.56009367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.1155727E+00 (-0.9354200E-03)
number of electron 674.0000010 magnetization 0.0342583
augmentation part 200.2115810 magnetization 0.0587855
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.095047 electrons x Angstroem
Tr[quadrupol] -14359.099213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 4.787353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33761E-01 rms(broyden)= 0.33760E-01
rms(prec ) = 0.38670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
23.3410 6.1261 2.2067 2.2067 2.2672 2.2672 2.0927 1.3856 1.3856 1.2229
1.2229 1.0671 1.0671 0.7824 0.7824 0.6760 0.6760 0.5784 0.5784 0.6206
0.6206 0.5334 0.1079 0.3740 0.3740 0.3467 0.2815 0.2815 0.3091 0.2962
0.2793 0.2019 0.2106 0.2545 0.2516 0.2381 0.2431 0.1794 0.1737 0.1681
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43941220
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403726.97519503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11757665
PAW double counting = 61479.14802207 -59857.35228895
entropy T*S EENTRO = -0.00062129
eigenvalues EBANDS = -2577.96556074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67594204 eV
energy without entropy = -416.67532075 energy(sigma->0) = -416.67573495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1054572E+00 (-0.4526149E-03)
number of electron 674.0000010 magnetization -0.1174619
augmentation part 200.2122230 magnetization -0.0709254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.084875 electrons x Angstroem
Tr[quadrupol] -14358.854012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 4.021772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26495E-01 rms(broyden)= 0.26494E-01
rms(prec ) = 0.30157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
23.5699 7.0794 2.2059 2.2059 2.3766 2.3766 2.0186 1.3978 1.3978 1.4480
1.0767 1.0767 1.1367 0.7968 0.7968 0.6760 0.6760 0.6758 0.5834 0.5834
0.6064 0.6064 0.5016 0.1079 0.4078 0.3582 0.2815 0.2815 0.3276 0.3057
0.2889 0.2729 0.2019 0.2106 0.2549 0.2511 0.2381 0.2428 0.1794 0.1737
0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.67388488
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403719.95213519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99207532
PAW double counting = 61478.16187177 -59856.35604523
entropy T*S EENTRO = -0.00057954
eigenvalues EBANDS = -2584.21318431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78139925 eV
energy without entropy = -416.78081972 energy(sigma->0) = -416.78120608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.5388016E-01 (-0.8454310E-04)
number of electron 674.0000010 magnetization -0.2273922
augmentation part 200.2135573 magnetization -0.1607847
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.077526 electrons x Angstroem
Tr[quadrupol] -14358.799425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 3.442215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22679E-01 rms(broyden)= 0.22678E-01
rms(prec ) = 0.25725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
23.6715 8.1737 2.4723 2.4723 2.2059 2.2059 1.8985 1.5679 1.4188 1.4188
1.2556 1.0951 1.0951 0.8012 0.8012 0.6848 0.6848 0.7398 0.6661 0.6661
0.5886 0.5886 0.4787 0.4787 0.1079 0.3533 0.3533 0.2815 0.2815 0.3104
0.3044 0.2824 0.2019 0.2106 0.2641 0.2530 0.2530 0.2381 0.2424 0.1794
0.1737 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09436256
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403718.66123191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92644251
PAW double counting = 61480.43568537 -59858.67490832
entropy T*S EENTRO = -0.00078850
eigenvalues EBANDS = -2584.86755416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83527941 eV
energy without entropy = -416.83449092 energy(sigma->0) = -416.83501658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.7207926E-01 (-0.7527634E-04)
number of electron 674.0000010 magnetization -0.1989061
augmentation part 200.2148302 magnetization -0.1211596
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067158 electrons x Angstroem
Tr[quadrupol] -14358.772356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 2.781499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17237E-01 rms(broyden)= 0.17236E-01
rms(prec ) = 0.19096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
23.6092 9.8801 2.5465 2.5465 2.2059 2.2059 1.8567 1.6588 1.6588 1.4180
1.4180 1.1028 1.1028 0.7968 0.7968 0.7945 0.7945 0.6810 0.6810 0.5824
0.5824 0.6130 0.6130 0.5299 0.1079 0.3798 0.3663 0.2815 0.2815 0.3348
0.3042 0.2999 0.2792 0.2019 0.2106 0.2381 0.2540 0.2526 0.2484 0.2426
0.1794 0.1737 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43369027
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403718.42400008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84684325
PAW double counting = 61485.10462795 -59863.41188549
entropy T*S EENTRO = -0.00095888
eigenvalues EBANDS = -2584.36838873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90735867 eV
energy without entropy = -416.90639980 energy(sigma->0) = -416.90703905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4899926E-01 (-0.4832219E-04)
number of electron 674.0000010 magnetization -0.1441043
augmentation part 200.2151670 magnetization -0.0819868
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057338 electrons x Angstroem
Tr[quadrupol] -14358.767432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.203690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12418E-01 rms(broyden)= 0.12418E-01
rms(prec ) = 0.13102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
23.1836 10.6909 2.7181 2.0534 2.0534 1.9456 1.9456 1.4821 1.4821 1.4317
0.8031 0.8031 0.8391 0.8391 0.6137 0.6137 0.6304 0.6304 0.5441 0.4688
0.3942 0.3689 0.3159 0.3159 0.3378 0.3378 0.3069 0.1662 0.1672 0.1781
0.1738 0.1981 0.2094 0.2772 0.2534 0.2429 0.2429 0.2409 0.2409 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85591699
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403719.04104380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80261915
PAW double counting = 61488.47710478 -59866.82443309
entropy T*S EENTRO = -0.00115955
eigenvalues EBANDS = -2583.13807544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95635793 eV
energy without entropy = -416.95519838 energy(sigma->0) = -416.95597142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.8990380E-02 (-0.1888913E-04)
number of electron 674.0000010 magnetization -0.0801295
augmentation part 200.2142316 magnetization -0.0362859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.051943 electrons x Angstroem
Tr[quadrupol] -14358.787166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 1.996351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90555E-02 rms(broyden)= 0.90552E-02
rms(prec ) = 0.93796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
23.0603 11.2106 2.7159 2.1134 2.1134 1.9828 1.9828 1.4911 1.4911 1.2165
0.9921 0.9921 0.7965 0.7965 0.6242 0.6242 0.6422 0.6422 0.6576 0.5140
0.3928 0.3928 0.3121 0.3121 0.3527 0.3383 0.1659 0.1676 0.1738 0.1786
0.3130 0.3110 0.1998 0.2101 0.2769 0.2547 0.2547 0.2347 0.2533 0.2459
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64859517
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403720.09286262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80497946
PAW double counting = 61486.93276955 -59865.26555021
entropy T*S EENTRO = -0.00116037
eigenvalues EBANDS = -2581.90483231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96534831 eV
energy without entropy = -416.96418794 energy(sigma->0) = -416.96496152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.3529688E-02 (-0.1200941E-04)
number of electron 674.0000010 magnetization -0.0348418
augmentation part 200.2149960 magnetization -0.0066437
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046218 electrons x Angstroem
Tr[quadrupol] -14358.804227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.638436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53029E-02 rms(broyden)= 0.53027E-02
rms(prec ) = 0.56778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
22.9025 11.6363 2.6748 2.1199 2.1199 2.0800 2.0800 1.5898 1.5898 1.2074
1.2074 0.8018 0.8018 0.7895 0.7895 0.6855 0.6855 0.6242 0.6242 0.5208
0.5208 0.4042 0.3689 0.3136 0.3136 0.1659 0.1677 0.1738 0.1786 0.3389
0.3440 0.3122 0.3122 0.2002 0.2101 0.2751 0.2546 0.2546 0.2344 0.2533
0.2459 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29069690
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403721.00400551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80479034
PAW double counting = 61487.00234934 -59865.35320043
entropy T*S EENTRO = -0.00122285
eigenvalues EBANDS = -2580.62099883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96887800 eV
energy without entropy = -416.96765515 energy(sigma->0) = -416.96847039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8895
total energy-change (2. order) :-0.1873120E-02 (-0.6388357E-05)
number of electron 674.0000010 magnetization -0.0141783
augmentation part 200.2148200 magnetization 0.0019471
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041995 electrons x Angstroem
Tr[quadrupol] -14358.826559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.488702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36167E-02 rms(broyden)= 0.36164E-02
rms(prec ) = 0.42069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
22.7878 11.9815 2.1199 2.1199 2.5454 2.2603 2.2603 1.6274 1.6274 1.2479
1.2479 0.8893 0.8893 0.7998 0.7998 0.6242 0.6242 0.6819 0.6455 0.6455
0.5230 0.3941 0.3941 0.3618 0.3129 0.3129 0.3353 0.3353 0.1659 0.1676
0.1738 0.1786 0.3078 0.2001 0.2101 0.2903 0.2747 0.2544 0.2544 0.2343
0.2536 0.2458 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14097425
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403721.95601334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80710448
PAW double counting = 61486.47039374 -59864.82823318
entropy T*S EENTRO = -0.00126462
eigenvalues EBANDS = -2579.51642549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97075112 eV
energy without entropy = -416.96948650 energy(sigma->0) = -416.97032958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7864
total energy-change (2. order) :-0.1752094E-02 (-0.3539833E-05)
number of electron 674.0000010 magnetization -0.0141740
augmentation part 200.2140636 magnetization -0.0055995
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.037724 electrons x Angstroem
Tr[quadrupol] -14358.843300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.224750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30858E-02 rms(broyden)= 0.30855E-02
rms(prec ) = 0.40119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
22.8046 12.1151 2.1146 2.1146 2.5748 2.5748 1.8606 1.8606 1.5056 1.5056
1.0432 1.0432 0.9183 0.9183 0.7890 0.7890 0.6242 0.6242 0.6480 0.6480
0.5447 0.4867 0.3988 0.3797 0.3350 0.3350 0.3573 0.3328 0.1658 0.1677
0.1739 0.1786 0.3085 0.3085 0.1992 0.2098 0.2833 0.2727 0.2326 0.2490
0.2490 0.2528 0.2390 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87703183
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403722.88702080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80981736
PAW double counting = 61485.73698891 -59864.09681280
entropy T*S EENTRO = -0.00128587
eigenvalues EBANDS = -2578.32393489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97250322 eV
energy without entropy = -416.97121735 energy(sigma->0) = -416.97207459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7138
total energy-change (2. order) :-0.1174730E-02 (-0.1736055E-05)
number of electron 674.0000010 magnetization -0.0238242
augmentation part 200.2137529 magnetization -0.0174881
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.035130 electrons x Angstroem
Tr[quadrupol] -14358.854153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.035738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24353E-02 rms(broyden)= 0.24351E-02
rms(prec ) = 0.29790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
14.2110 12.4841 2.8971 1.7168 1.7168 2.4164 2.1648 1.7575 1.3153 0.9474
0.9474 0.8893 0.8893 0.7593 0.7593 0.6196 0.6196 0.5904 0.5052 0.4229
0.4229 0.3906 0.3906 0.1625 0.1674 0.1746 0.1746 0.1884 0.3366 0.2120
0.3224 0.3033 0.3033 0.2836 0.2335 0.2677 0.2667 0.2431 0.2493 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68802544
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403723.52736758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81133200
PAW double counting = 61485.18179899 -59863.54272244
entropy T*S EENTRO = -0.00128690
eigenvalues EBANDS = -2577.49617049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97367795 eV
energy without entropy = -416.97239105 energy(sigma->0) = -416.97324898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6786
total energy-change (2. order) :-0.6686791E-03 (-0.1188391E-05)
number of electron 674.0000010 magnetization -0.0161601
augmentation part 200.2135914 magnetization -0.0089291
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.033081 electrons x Angstroem
Tr[quadrupol] -14358.864837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.876619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18280E-02 rms(broyden)= 0.18276E-02
rms(prec ) = 0.19607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
14.2248 12.7103 3.0681 1.6994 1.6994 2.3096 2.3096 1.7834 1.1960 0.9841
0.9841 0.9953 0.9953 0.7403 0.7403 0.7331 0.6181 0.6181 0.5251 0.4594
0.4594 0.4407 0.3912 0.1442 0.3767 0.1670 0.1703 0.1735 0.1811 0.3328
0.2113 0.3175 0.2979 0.2979 0.2782 0.2668 0.2331 0.2433 0.2524 0.2494
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52891011
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403724.17962371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81404429
PAW double counting = 61484.60350486 -59862.96244570
entropy T*S EENTRO = -0.00127932
eigenvalues EBANDS = -2576.69017020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97434663 eV
energy without entropy = -416.97306731 energy(sigma->0) = -416.97392019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6625
total energy-change (2. order) :-0.4835153E-03 (-0.7374928E-06)
number of electron 674.0000010 magnetization -0.0068449
augmentation part 200.2134539 magnetization -0.0014710
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031441 electrons x Angstroem
Tr[quadrupol] -14358.870476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.739337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13040E-02 rms(broyden)= 0.13035E-02
rms(prec ) = 0.14378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
14.3411 12.7751 3.1636 2.4614 2.2913 1.6880 1.6880 1.7484 1.2652 1.2652
0.9867 0.9867 0.7369 0.7369 0.9142 0.8454 0.6240 0.6240 0.5560 0.4894
0.4894 0.4105 0.4105 0.3902 0.1452 0.3535 0.1669 0.1704 0.1810 0.1735
0.3324 0.2113 0.3146 0.2977 0.2977 0.2774 0.2669 0.2330 0.2433 0.2452
0.2500 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39163127
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403724.67112033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81547190
PAW double counting = 61484.46017381 -59862.82003476
entropy T*S EENTRO = -0.00127995
eigenvalues EBANDS = -2576.06238511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97483014 eV
energy without entropy = -416.97355019 energy(sigma->0) = -416.97440349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6457
total energy-change (2. order) :-0.3423326E-03 (-0.4792578E-06)
number of electron 674.0000010 magnetization -0.0058911
augmentation part 200.2132849 magnetization -0.0024898
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.030375 electrons x Angstroem
Tr[quadrupol] -14358.864480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.442398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92745E-03 rms(broyden)= 0.92684E-03
rms(prec ) = 0.10646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
14.4866 12.7200 3.3848 2.6543 2.2668 1.7230 1.7230 1.6347 1.6347 1.1102
1.1102 0.9863 0.9863 0.7389 0.7389 0.8453 0.6715 0.6715 0.6118 0.5139
0.5139 0.4085 0.4085 0.3971 0.3852 0.1419 0.1665 0.1809 0.1700 0.1735
0.3379 0.2115 0.3207 0.3065 0.3031 0.2865 0.2753 0.2668 0.2323 0.2498
0.2431 0.2450 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09469430
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.06110888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81659093
PAW double counting = 61484.42699779 -59862.78778853
entropy T*S EENTRO = -0.00128719
eigenvalues EBANDS = -2575.37598394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97517247 eV
energy without entropy = -416.97388528 energy(sigma->0) = -416.97474341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5342
total energy-change (2. order) :-0.3487965E-03 (-0.3521936E-06)
number of electron 674.0000010 magnetization -0.0071506
augmentation part 200.2131897 magnetization -0.0042130
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027944 electrons x Angstroem
Tr[quadrupol] -14358.919492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.407479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17183E-02 rms(broyden)= 0.17180E-02
rms(prec ) = 0.24491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
14.4530 12.6735 3.8030 2.6691 1.7205 1.7205 2.2668 1.8372 1.8372 1.0084
1.0084 1.0009 1.0009 0.9857 0.7200 0.7200 0.6715 0.6715 0.6997 0.0714
0.5383 0.4958 0.4958 0.4088 0.4088 0.3947 0.1665 0.1685 0.1788 0.1737
0.3518 0.3378 0.3147 0.3147 0.2112 0.2871 0.2871 0.2753 0.2683 0.2315
0.2501 0.2442 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05977948
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.36252171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81730220
PAW double counting = 61484.33042680 -59862.69163822
entropy T*S EENTRO = -0.00128713
eigenvalues EBANDS = -2576.04029572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97552127 eV
energy without entropy = -416.97423414 energy(sigma->0) = -416.97509223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.2555172E-03 (-0.2061053E-06)
number of electron 674.0000010 magnetization -0.0068302
augmentation part 200.2132016 magnetization -0.0040208
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.026408 electrons x Angstroem
Tr[quadrupol] -14358.941715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.724085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15357E-02 rms(broyden)= 0.15353E-02
rms(prec ) = 0.22463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
11.0853 11.0853 3.8630 1.7837 1.7837 2.4616 2.3536 1.9711 1.5524 1.0224
0.7342 0.7342 0.8139 0.8139 0.8274 0.7339 0.7339 0.6147 0.6147 0.4991
0.1025 0.4034 0.4034 0.1786 0.1662 0.1686 0.1735 0.3504 0.3324 0.3105
0.3105 0.2246 0.3149 0.2989 0.2837 0.2746 0.2402 0.2514 0.2481 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37638808
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.51663074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81758526
PAW double counting = 61484.26342145 -59862.62495170
entropy T*S EENTRO = -0.00128560
eigenvalues EBANDS = -2576.20301657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97577679 eV
energy without entropy = -416.97449119 energy(sigma->0) = -416.97534825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4484
total energy-change (2. order) :-0.5285389E-04 (-0.1100817E-06)
number of electron 674.0000010 magnetization -0.0050234
augmentation part 200.2132149 magnetization -0.0024105
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.026052 electrons x Angstroem
Tr[quadrupol] -14358.954193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.856325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80839E-03 rms(broyden)= 0.80768E-03
rms(prec ) = 0.10389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
11.0878 11.0878 4.1427 1.7918 1.7918 2.5576 2.3320 2.0257 1.5865 1.0007
1.0007 0.7355 0.7355 0.7926 0.7926 0.7425 0.7425 0.5839 0.5839 0.5160
0.0744 0.4297 0.4084 0.3886 0.1787 0.1735 0.1665 0.1683 0.3452 0.3423
0.2218 0.3148 0.3148 0.2965 0.2965 0.2789 0.2746 0.2402 0.2514 0.2444
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50862896
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.67032423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81803324
PAW double counting = 61484.25440067 -59862.61662364
entropy T*S EENTRO = -0.00128946
eigenvalues EBANDS = -2576.18136821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97582964 eV
energy without entropy = -416.97454018 energy(sigma->0) = -416.97539982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4345
total energy-change (2. order) :-0.1730519E-03 (-0.1064055E-06)
number of electron 674.0000010 magnetization -0.0019225
augmentation part 200.2131793 magnetization 0.0003362
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.026113 electrons x Angstroem
Tr[quadrupol] -14358.955450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.860615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56321E-03 rms(broyden)= 0.56217E-03
rms(prec ) = 0.62560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
11.0925 11.0925 4.3580 2.5573 1.7893 1.7893 2.3293 2.0576 1.5873 1.0873
1.0873 0.7355 0.7355 0.7993 0.7993 0.6807 0.6807 0.6720 0.6143 0.6143
0.0556 0.4903 0.3984 0.3984 0.1665 0.1684 0.1730 0.1844 0.1844 0.3516
0.3444 0.2274 0.3183 0.3183 0.2963 0.2963 0.2402 0.2428 0.2473 0.2519
0.2766 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51291850
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.75416390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81822221
PAW double counting = 61484.28817344 -59862.65034494
entropy T*S EENTRO = -0.00128197
eigenvalues EBANDS = -2576.10223907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97600269 eV
energy without entropy = -416.97472072 energy(sigma->0) = -416.97557537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.7782543E-04 (-0.9236826E-07)
number of electron 674.0000010 magnetization -0.0023139
augmentation part 200.2131487 magnetization -0.0008781
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.026379 electrons x Angstroem
Tr[quadrupol] -14358.952891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.800892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96870E-03 rms(broyden)= 0.96810E-03
rms(prec ) = 0.13670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
11.2560 11.2560 4.3833 1.8050 1.8050 2.5213 2.3498 2.0586 1.6121 1.1496
1.1496 0.7395 0.7395 0.8242 0.8242 0.7461 0.6566 0.6566 0.6736 0.6736
0.0504 0.4880 0.4058 0.3942 0.3658 0.3521 0.2853 0.2853 0.1871 0.1663
0.1681 0.1724 0.1747 0.3190 0.3114 0.2922 0.2791 0.2749 0.2569 0.2401
0.2518 0.2475 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45319544
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.84392801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81852120
PAW double counting = 61484.25195337 -59862.61396672
entropy T*S EENTRO = -0.00128250
eigenvalues EBANDS = -2575.95328632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97608052 eV
energy without entropy = -416.97479802 energy(sigma->0) = -416.97565302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3182
total energy-change (2. order) :-0.5043369E-04 (-0.3602655E-07)
number of electron 674.0000010 magnetization -0.0060779
augmentation part 200.2131843 magnetization -0.0047636
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.026530 electrons x Angstroem
Tr[quadrupol] -14358.947977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.732051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85293E-03 rms(broyden)= 0.85228E-03
rms(prec ) = 0.12115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
11.3310 11.3310 4.3836 2.5947 2.5947 1.7757 1.7757 2.0196 1.6764 1.1999
1.1999 0.7551 0.7551 0.8564 0.8564 0.8609 0.7128 0.7128 0.6765 0.6765
0.6106 0.0518 0.4839 0.4105 0.3896 0.1838 0.1665 0.1683 0.1716 0.1744
0.3526 0.3394 0.3242 0.3242 0.2304 0.2968 0.2968 0.2441 0.2441 0.2475
0.2518 0.2624 0.2847 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38435376
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.86582382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81847555
PAW double counting = 61484.17265341 -59862.53440102
entropy T*S EENTRO = -0.00127908
eigenvalues EBANDS = -2575.86282278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97613095 eV
energy without entropy = -416.97485187 energy(sigma->0) = -416.97570459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.1201898E-03 (-0.5055301E-07)
number of electron 674.0000010 magnetization -0.0047506
augmentation part 200.2132288 magnetization -0.0027061
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.026792 electrons x Angstroem
Tr[quadrupol] -14358.940840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.669191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59770E-03 rms(broyden)= 0.59677E-03
rms(prec ) = 0.74244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
12.0673 4.1206 4.1206 2.7506 2.0590 2.0590 1.4315 1.4315 1.3906 1.3906
1.1260 0.7652 0.7652 0.9351 0.7080 0.7080 0.6220 0.6220 0.0342 0.4402
0.4402 0.4259 0.4259 0.3838 0.1762 0.1750 0.1668 0.1681 0.3578 0.3380
0.2112 0.3137 0.2968 0.3067 0.2792 0.2735 0.2524 0.2495 0.2436 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32149385
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.85393389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81822286
PAW double counting = 61484.11582254 -59862.47707049
entropy T*S EENTRO = -0.00127896
eigenvalues EBANDS = -2575.81222010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97625114 eV
energy without entropy = -416.97497219 energy(sigma->0) = -416.97582482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7310930E-04 (-0.1510238E-07)
number of electron 674.0000010 magnetization -0.0050993
augmentation part 200.2132160 magnetization -0.0034104
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026972 electrons x Angstroem
Tr[quadrupol] -14358.934159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.599924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33331E-03 rms(broyden)= 0.33164E-03
rms(prec ) = 0.35611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
12.0834 4.3942 4.3942 3.0224 2.0359 2.0359 1.4184 1.4184 1.5076 1.5076
1.1748 0.7721 0.7721 0.9722 0.7319 0.7319 0.6615 0.6615 0.0356 0.5694
0.4127 0.4127 0.4043 0.4043 0.1668 0.1681 0.1780 0.1747 0.2112 0.3590
0.3417 0.3417 0.3105 0.3105 0.3055 0.2793 0.2720 0.2530 0.2494 0.2434
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25222605
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.84219110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81811091
PAW double counting = 61484.15367942 -59862.51478522
entropy T*S EENTRO = -0.00127978
eigenvalues EBANDS = -2575.75479756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97632425 eV
energy without entropy = -416.97504447 energy(sigma->0) = -416.97589766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3734
total energy-change (2. order) :-0.1038977E-03 (-0.8812665E-07)
number of electron 674.0000010 magnetization -0.0033198
augmentation part 200.2132007 magnetization -0.0017098
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.027375 electrons x Angstroem
Tr[quadrupol] -14358.927768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.542157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45534E-03 rms(broyden)= 0.45413E-03
rms(prec ) = 0.58078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
12.1306 4.5718 4.5718 3.2689 1.4735 1.4735 2.1213 1.8511 1.8511 1.5650
1.0662 1.0662 0.7872 0.7872 0.9288 0.6984 0.6984 0.6171 0.6171 0.0362
0.4147 0.4147 0.4504 0.4166 0.4019 0.1668 0.1683 0.1749 0.1780 0.3598
0.2097 0.3444 0.3158 0.3061 0.3061 0.2788 0.2712 0.2696 0.2431 0.2454
0.2492 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19445840
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.85845584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81806694
PAW double counting = 61484.15853163 -59862.51951919
entropy T*S EENTRO = -0.00127985
eigenvalues EBANDS = -2575.68094327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97642815 eV
energy without entropy = -416.97514830 energy(sigma->0) = -416.97600153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.5709739E-04 (-0.4829945E-07)
number of electron 674.0000010 magnetization -0.0030680
augmentation part 200.2131677 magnetization -0.0020529
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.027608 electrons x Angstroem
Tr[quadrupol] -14358.921687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.472961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37055E-03 rms(broyden)= 0.36906E-03
rms(prec ) = 0.49980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
12.1587 4.6955 4.6955 3.7324 1.4942 1.4942 2.1690 1.9111 1.9111 1.4545
1.2089 0.7858 0.7858 0.9735 0.9735 0.7331 0.7331 0.6381 0.6381 0.0361
0.4345 0.4345 0.4426 0.4173 0.4029 0.1668 0.1682 0.1749 0.1775 0.3639
0.3430 0.3430 0.2109 0.3114 0.2293 0.2955 0.2927 0.2827 0.2687 0.2450
0.2500 0.2500 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12526201
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.87857149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81814862
PAW double counting = 61484.16394112 -59862.52495135
entropy T*S EENTRO = -0.00127962
eigenvalues EBANDS = -2575.59174758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97648525 eV
energy without entropy = -416.97520562 energy(sigma->0) = -416.97605871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.2881126E-04 (-0.1509851E-07)
number of electron 674.0000010 magnetization -0.0017711
augmentation part 200.2131652 magnetization -0.0008997
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027791 electrons x Angstroem
Tr[quadrupol] -14358.915537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.399761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21254E-03 rms(broyden)= 0.20994E-03
rms(prec ) = 0.25196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
12.1721 4.6483 4.6483 4.3139 1.5347 1.5347 2.2544 1.9608 1.9608 1.4061
1.4061 0.7593 0.7593 0.9447 0.9447 0.7979 0.6962 0.6962 0.6741 0.6741
0.0364 0.5075 0.4132 0.4132 0.4173 0.4029 0.1668 0.1684 0.1744 0.1820
0.1820 0.3571 0.3471 0.3432 0.2165 0.3094 0.3032 0.2810 0.2745 0.2656
0.2558 0.2501 0.2437 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05206149
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.86536077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81807932
PAW double counting = 61484.16988871 -59862.53089140
entropy T*S EENTRO = -0.00128083
eigenvalues EBANDS = -2575.53172361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97651406 eV
energy without entropy = -416.97523323 energy(sigma->0) = -416.97608712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2900
total energy-change (2. order) :-0.2504830E-04 (-0.2428217E-07)
number of electron 674.0000010 magnetization -0.0001860
augmentation part 200.2131552 magnetization 0.0003406
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.027959 electrons x Angstroem
Tr[quadrupol] -14358.909756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.324831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11126E-03 rms(broyden)= 0.10621E-03
rms(prec ) = 0.11299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
11.9004 5.7585 4.5938 4.2233 2.2271 2.0179 1.9073 1.4279 1.4279 1.1702
0.9281 0.9281 0.9345 0.6563 0.6563 0.6636 0.0300 0.5973 0.5973 0.5566
0.4399 0.4399 0.3976 0.3836 0.3659 0.1678 0.1668 0.1797 0.1866 0.3209
0.3209 0.2250 0.3126 0.2424 0.2457 0.2524 0.2602 0.2891 0.2735 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97713195
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.86398181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81807907
PAW double counting = 61484.17878299 -59862.53988116
entropy T*S EENTRO = -0.00128136
eigenvalues EBANDS = -2575.45810182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97653911 eV
energy without entropy = -416.97525775 energy(sigma->0) = -416.97611199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2761
total energy-change (2. order) :-0.1608171E-04 (-0.1797138E-07)
number of electron 674.0000010 magnetization -0.0002924
augmentation part 200.2131506 magnetization -0.0001727
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028125 electrons x Angstroem
Tr[quadrupol] -14358.900174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.164864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93802E-04 rms(broyden)= 0.87760E-04
rms(prec ) = 0.12235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
11.9083 5.9597 4.7436 4.1731 2.2808 2.0171 1.9730 1.6458 1.3102 1.3102
0.9841 0.9841 0.9267 0.6417 0.6417 0.6549 0.6385 0.6385 0.0292 0.5511
0.4315 0.4315 0.4512 0.1678 0.1668 0.1806 0.1862 0.3880 0.3817 0.3611
0.2191 0.3199 0.3199 0.3120 0.2901 0.2826 0.2723 0.2599 0.2505 0.2429
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81716474
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.86897259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81809335
PAW double counting = 61484.18845386 -59862.54973536
entropy T*S EENTRO = -0.00128138
eigenvalues EBANDS = -2575.29299084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97655519 eV
energy without entropy = -416.97527380 energy(sigma->0) = -416.97612806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.1163175E-04 (-0.1441087E-07)
number of electron 674.0000010 magnetization -0.0011638
augmentation part 200.2131493 magnetization -0.0010537
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.028216 electrons x Angstroem
Tr[quadrupol] -14358.890757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.000267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53971E-04 rms(broyden)= 0.42614E-04
rms(prec ) = 0.50303E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
11.9623 7.4126 4.3780 4.3780 2.7059 2.0583 2.0583 1.8913 1.3465 1.3465
0.9915 0.9915 0.9167 0.6451 0.6451 0.7023 0.7023 0.6263 0.0284 0.5771
0.5399 0.4267 0.4267 0.4243 0.3872 0.3681 0.1677 0.1668 0.1800 0.1840
0.3307 0.3218 0.3218 0.2148 0.3026 0.2933 0.2739 0.2414 0.2649 0.2460
0.2556 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65256707
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.86286674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81805244
PAW double counting = 61484.18073931 -59862.54202548
entropy T*S EENTRO = -0.00128179
eigenvalues EBANDS = -2575.13446467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97656682 eV
energy without entropy = -416.97528503 energy(sigma->0) = -416.97613956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2833
total energy-change (2. order) :-0.1347296E-04 (-0.2426014E-07)
number of electron 674.0000010 magnetization -0.0012416
augmentation part 200.2131567 magnetization -0.0009678
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.028275 electrons x Angstroem
Tr[quadrupol] -14358.868454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.580534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76817E-04 rms(broyden)= 0.69310E-04
rms(prec ) = 0.83170E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
11.9631 7.6801 4.3944 4.3944 2.8353 2.0725 2.0725 1.9104 1.3793 1.3793
0.9444 0.9444 0.8781 0.8781 0.6615 0.6615 0.6986 0.6601 0.0284 0.5664
0.5595 0.4351 0.4351 0.4811 0.3969 0.3910 0.3648 0.1675 0.1667 0.1800
0.1832 0.2061 0.3252 0.3053 0.3053 0.3081 0.2871 0.2742 0.2633 0.2633
0.2519 0.2422 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23283408
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.85175982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81797851
PAW double counting = 61484.17105998 -59862.53236147
entropy T*S EENTRO = -0.00128164
eigenvalues EBANDS = -2574.72576296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97658029 eV
energy without entropy = -416.97529865 energy(sigma->0) = -416.97615308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2317
total energy-change (2. order) :-0.3618996E-05 (-0.5883211E-08)
number of electron 674.0000010 magnetization -0.0012416
augmentation part 200.2131567 magnetization -0.0009678
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.028276 electrons x Angstroem
Tr[quadrupol] -14358.855424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.327454 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97975432
Ewald energy TEWEN = 353850.96207972
-Hartree energ DENC = -403725.84848518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81795952
PAW double counting = 61484.17034703 -59862.53160724
entropy T*S EENTRO = -0.00128172
eigenvalues EBANDS = -2574.47598367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97658391 eV
energy without entropy = -416.97530219 energy(sigma->0) = -416.97615667
--------------------------------------------------------------------------------------------------------
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 -73.9139 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 -73.9237 12 -73.9109 13 -73.9281 14 -73.9222 15 -73.9260
16 -73.9157 17 -74.4357 18 -74.4494 19 -74.4307 20 -74.4360
21 -74.4341 22 -74.4459 23 -74.4310 24 -74.4484 25 -74.4369
26 -74.4350 27 -74.4396 28 -74.4360 29 -74.4479 30 -74.4437
31 -74.4430 32 -74.4448 33 -74.4574 34 -74.4351 35 -74.4615
36 -74.4412 37 -74.4349 38 -74.4272 39 -74.4384 40 -74.4394
41 -74.4360 42 -74.4336 43 -74.4384 44 -74.4293 45 -74.4243
46 -74.4376 47 -74.4640 48 -74.4289 49 -73.9304 50 -73.9118
51 -73.9533 52 -73.9250 53 -73.9877 54 -73.8914 55 -73.9314
56 -73.9237 57 -73.9227 58 -73.9201 59 -73.9229 60 -73.9193
61 -73.9302 62 -73.9578 63 -73.9038 64 -73.9304 65 -40.4508
66 -40.0961 67 -39.6288 68 -40.1294 69 -76.7470 70 -76.3518
71 -76.7595 72 -75.9677 73 -95.0134
E-fermi : -0.2706 XC(G=0): -5.1301 alpha+bet : -5.3833
Fermi energy: -0.2705640823
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4828 1.00000
2 -21.0009 1.00000
3 -20.8458 1.00000
4 -20.4576 1.00000
5 -12.2895 1.00000
6 -9.8730 1.00000
7 -9.7274 1.00000
8 -8.6584 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 -7.4118 1.00000
17 -7.3490 1.00000
18 -7.1931 1.00000
19 -7.1009 1.00000
20 -7.0986 1.00000
21 -7.0951 1.00000
22 -6.9603 1.00000
23 -6.9568 1.00000
24 -6.9567 1.00000
25 -6.9505 1.00000
26 -6.9424 1.00000
27 -6.9395 1.00000
28 -6.9363 1.00000
29 -6.9339 1.00000
30 -6.9330 1.00000
31 -6.8141 1.00000
32 -6.5001 1.00000
33 -6.4948 1.00000
34 -6.4940 1.00000
35 -6.4683 1.00000
36 -6.2205 1.00000
37 -6.1958 1.00000
38 -6.1936 1.00000
39 -6.1900 1.00000
40 -6.1897 1.00000
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42 -6.1864 1.00000
43 -6.1837 1.00000
44 -6.1820 1.00000
45 -6.1813 1.00000
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48 -6.1761 1.00000
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50 -6.1718 1.00000
51 -6.0920 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
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60 -5.8767 1.00000
61 -5.8346 1.00000
62 -5.8313 1.00000
63 -5.8279 1.00000
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65 -5.8198 1.00000
66 -5.7099 1.00000
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69 -5.7019 1.00000
70 -5.6985 1.00000
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72 -5.4623 1.00000
73 -5.3585 1.00000
74 -5.3557 1.00000
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76 -5.3522 1.00000
77 -5.3511 1.00000
78 -5.3347 1.00000
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80 -5.2587 1.00000
81 -5.2232 1.00000
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83 -5.2013 1.00000
84 -5.1924 1.00000
85 -5.1903 1.00000
86 -5.1888 1.00000
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88 -5.1552 1.00000
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90 -5.1499 1.00000
91 -5.1488 1.00000
92 -5.1475 1.00000
93 -5.1313 1.00000
94 -4.7582 1.00000
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96 -4.7462 1.00000
97 -4.7384 1.00000
98 -4.7368 1.00000
99 -4.7332 1.00000
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106 -4.6788 1.00000
107 -4.6778 1.00000
108 -4.6768 1.00000
109 -4.6753 1.00000
110 -4.6695 1.00000
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115 -4.5472 1.00000
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125 -4.2432 1.00000
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190 -3.2461 1.00000
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195 -3.1377 1.00000
196 -3.1342 1.00000
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198 -3.1234 1.00000
199 -3.1204 1.00000
200 -3.1081 1.00000
201 -3.0922 1.00000
202 -3.0709 1.00000
203 -3.0660 1.00000
204 -3.0570 1.00000
205 -3.0495 1.00000
206 -3.0472 1.00000
207 -3.0040 1.00000
208 -2.9922 1.00000
209 -2.9746 1.00000
210 -2.9672 1.00000
211 -2.9608 1.00000
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213 -2.9392 1.00000
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215 -2.9310 1.00000
216 -2.9120 1.00000
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243 -2.2083 1.00000
244 -2.2002 1.00000
245 -2.1976 1.00000
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248 -2.0633 1.00000
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250 -1.9066 1.00000
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255 -1.8593 1.00000
256 -1.8394 1.00000
257 -1.8234 1.00000
258 -1.8231 1.00000
259 -1.8155 1.00000
260 -1.8131 1.00000
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262 -1.8089 1.00000
263 -1.7864 1.00000
264 -1.7843 1.00000
265 -1.7805 1.00000
266 -1.7777 1.00000
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268 -1.7703 1.00000
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270 -1.6080 1.00000
271 -1.6045 1.00000
272 -1.6008 1.00000
273 -1.5963 1.00000
274 -1.5941 1.00000
275 -1.5552 1.00000
276 -1.5407 1.00000
277 -1.5377 1.00000
278 -1.5318 1.00000
279 -1.5287 1.00000
280 -1.4985 1.00000
281 -1.4931 1.00000
282 -1.4854 1.00000
283 -1.4827 1.00000
284 -1.4778 1.00000
285 -1.4678 1.00000
286 -1.4586 1.00000
287 -1.4483 1.00000
288 -1.3543 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 -1.2161 1.00000
296 -1.2129 1.00000
297 -1.2088 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) -37.72211
E6 (eV) : -19.9453
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 389310.45559388753.50483************ -342.34090 -215.37877 -49.23534
Hartree399550.47812399129.20760************ -249.65154 -175.26713 11.46662
E(xc) -2991.08794 -2991.48542 -3009.50798 -0.37357 -0.22184 -0.30064
Local ************************807015.15183 574.20389 386.28094 27.61114
n-local 308.13470 301.79291 239.37484 2.13952 2.21332 0.28269
augment 3336.10746 3338.55056 3449.89860 0.30303 -0.92837 -0.30106
Kinetic 9864.56662 9878.07015 10142.56031 14.89873 4.25869 10.86212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69382 -39.62552 -26.77199 0.02431 0.01752 -0.01873
-------------------------------------------------------------------------------------
Total -66.42423 -66.15580 -2.74660 -0.79655 0.97437 0.36680
in kB -34.41154 -34.27248 -1.42289 -0.41266 0.50478 0.19002
external pressure = -23.37 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 -.285E-01 0.287E+04 0.727E+00 0.542E-01 -.287E+04 0.165E-01 -.266E-01 -.103E+01 -.824E-04 -.238E-03 -.653E-03
0.262E+00 -.626E+00 0.287E+04 -.251E+00 0.620E+00 -.287E+04 -.891E-02 0.573E-02 -.999E+00 0.481E-05 -.352E-03 -.909E-03
-.877E-01 -.832E+00 0.288E+04 0.115E+00 0.841E+00 -.287E+04 -.253E-01 -.100E-01 -.103E+01 0.978E-04 -.246E-03 -.605E-03
0.122E+01 -.188E+01 0.287E+04 -.121E+01 0.188E+01 -.287E+04 -.791E-02 -.461E-02 -.102E+01 -.773E-04 -.198E-03 -.785E-03
0.101E+01 0.155E+01 0.287E+04 -.102E+01 -.153E+01 -.287E+04 0.124E-01 -.246E-01 -.104E+01 -.207E-03 0.199E-03 -.628E-03
0.643E+00 0.136E+01 0.287E+04 -.632E+00 -.133E+01 -.287E+04 -.950E-02 -.269E-01 -.108E+01 -.134E-03 0.208E-03 -.722E-03
-.854E+00 0.230E+01 0.287E+04 0.864E+00 -.226E+01 -.287E+04 -.849E-02 -.324E-01 -.105E+01 0.215E-04 0.185E-03 -.535E-03
0.176E+01 0.825E+00 0.287E+04 -.175E+01 -.822E+00 -.287E+04 -.157E-01 -.420E-02 -.104E+01 -.148E-03 0.144E-03 -.875E-03
-.348E-01 -.207E+01 0.287E+04 0.390E-01 0.207E+01 -.287E+04 -.198E-02 -.378E-02 -.103E+01 0.271E-05 -.957E-04 -.730E-03
0.133E+00 -.151E+01 0.288E+04 -.159E+00 0.152E+01 -.287E+04 0.289E-01 -.130E-01 -.103E+01 -.587E-04 -.820E-04 -.627E-03
-.151E+01 -.758E+00 0.287E+04 0.149E+01 0.751E+00 -.287E+04 0.207E-01 0.615E-02 -.100E+01 0.697E-04 -.244E-03 -.847E-03
0.579E+00 -.206E+01 0.288E+04 -.574E+00 0.207E+01 -.288E+04 -.346E-02 -.128E-01 -.102E+01 0.434E-04 -.984E-04 -.583E-03
-.167E+01 0.153E+01 0.287E+04 0.167E+01 -.153E+01 -.287E+04 0.489E-02 -.314E-02 -.107E+01 0.176E-03 0.192E-03 -.738E-03
-.914E+00 0.154E+01 0.288E+04 0.929E+00 -.152E+01 -.288E+04 -.123E-01 -.253E-01 -.104E+01 0.190E-03 0.239E-03 -.579E-03
-.731E+00 0.119E+01 0.287E+04 0.730E+00 -.120E+01 -.287E+04 0.145E-02 0.766E-02 -.993E+00 0.106E-03 0.130E-03 -.895E-03
0.895E+00 0.752E+00 0.288E+04 -.902E+00 -.734E+00 -.288E+04 0.898E-02 -.200E-01 -.103E+01 -.466E-05 0.260E-03 -.686E-03
0.451E+00 -.197E+01 0.106E+04 -.457E+00 0.199E+01 -.106E+04 0.743E-02 -.129E-01 -.373E+00 0.367E-04 -.415E-03 -.253E-02
-.187E+01 0.465E+00 0.107E+04 0.188E+01 -.444E+00 -.107E+04 -.901E-03 -.225E-01 -.424E+00 -.175E-03 -.117E-04 -.245E-02
-.265E+01 -.244E+01 0.107E+04 0.265E+01 0.248E+01 -.107E+04 0.125E-02 -.403E-01 -.363E+00 -.425E-04 -.608E-03 -.257E-02
0.411E+01 0.662E+00 0.107E+04 -.410E+01 -.630E+00 -.107E+04 -.141E-01 -.338E-01 -.335E+00 -.127E-03 0.222E-03 -.250E-02
-.264E+00 0.154E+01 0.106E+04 0.258E+00 -.155E+01 -.106E+04 0.607E-02 0.591E-02 -.390E+00 0.164E-03 -.204E-03 -.260E-02
0.299E+01 0.411E+01 0.107E+04 -.296E+01 -.412E+01 -.107E+04 -.390E-01 0.190E-02 -.392E+00 0.318E-06 0.440E-03 -.258E-02
0.518E+00 -.148E+01 0.107E+04 -.499E+00 0.150E+01 -.106E+04 -.197E-01 -.185E-01 -.356E+00 -.225E-03 -.206E-03 -.258E-02
0.171E+01 0.226E+01 0.106E+04 -.163E+01 -.226E+01 -.106E+04 -.752E-01 -.178E-02 -.433E+00 -.363E-03 0.362E-03 -.250E-02
-.385E+01 0.498E+00 0.108E+04 0.382E+01 -.452E+00 -.108E+04 0.252E-01 -.466E-01 -.398E+00 0.112E-03 0.229E-04 -.242E-02
-.611E+00 -.575E+01 0.107E+04 0.619E+00 0.575E+01 -.107E+04 -.780E-02 -.366E-02 -.350E+00 -.368E-04 -.430E-03 -.247E-02
0.153E+01 0.749E+00 0.108E+04 -.153E+01 -.749E+00 -.108E+04 -.151E-02 -.641E-03 -.325E+00 0.190E-03 0.240E-03 -.245E-02
0.271E+01 -.529E+01 0.107E+04 -.272E+01 0.528E+01 -.107E+04 0.225E-02 0.580E-02 -.358E+00 0.423E-04 -.210E-03 -.248E-02
-.299E+01 0.369E+01 0.106E+04 0.298E+01 -.369E+01 -.106E+04 0.549E-02 -.299E-02 -.409E+00 0.279E-04 0.406E-03 -.242E-02
-.326E+00 0.574E+00 0.106E+04 0.311E+00 -.594E+00 -.106E+04 0.164E-01 0.197E-01 -.427E+00 0.215E-03 -.399E-04 -.250E-02
-.126E+01 0.535E+01 0.107E+04 0.121E+01 -.536E+01 -.107E+04 0.510E-01 0.535E-02 -.409E+00 0.335E-03 0.462E-03 -.246E-02
0.197E+00 -.280E+01 0.105E+04 -.188E+00 0.270E+01 -.105E+04 -.796E-02 0.936E-01 -.506E+00 -.152E-03 -.297E-04 -.251E-02
0.938E+01 0.174E+02 -.741E+03 -.935E+01 -.174E+02 0.741E+03 -.323E-01 0.221E-02 0.326E+00 0.291E-03 0.426E-03 -.263E-02
0.154E+02 -.515E+01 -.735E+03 -.154E+02 0.515E+01 0.734E+03 0.798E-02 -.304E-02 0.368E+00 0.477E-04 0.111E-03 -.272E-02
0.103E+02 0.966E+01 -.765E+03 -.103E+02 -.965E+01 0.765E+03 0.372E-01 -.120E-01 0.379E+00 -.263E-03 0.378E-03 -.261E-02
0.263E+01 -.329E+01 -.763E+03 -.266E+01 0.326E+01 0.763E+03 0.274E-01 0.310E-01 0.419E+00 -.154E-03 -.971E-04 -.270E-02
0.257E+01 0.140E+02 -.777E+03 -.254E+01 -.140E+02 0.777E+03 -.253E-01 0.783E-02 0.373E+00 0.325E-03 0.124E-03 -.249E-02
-.393E+01 -.549E+01 -.779E+03 0.393E+01 0.547E+01 0.779E+03 0.206E-02 0.920E-02 0.402E+00 0.901E-04 -.480E-03 -.256E-02
0.301E+01 0.606E+01 -.780E+03 -.302E+01 -.608E+01 0.780E+03 0.288E-04 0.244E-01 0.387E+00 -.125E-04 0.505E-05 -.246E-02
0.696E+01 -.612E+01 -.773E+03 -.695E+01 0.618E+01 0.773E+03 -.169E-01 -.600E-01 0.392E+00 0.108E-03 -.215E-03 -.256E-02
-.162E+02 -.704E+01 -.747E+03 0.162E+02 0.701E+01 0.746E+03 -.138E-01 0.343E-01 0.431E+00 -.426E-04 -.302E-03 -.275E-02
-.931E+01 0.143E+02 -.742E+03 0.941E+01 -.143E+02 0.742E+03 -.942E-01 0.631E-02 0.455E+00 0.205E-03 0.323E-03 -.270E-02
-.248E+01 -.859E+01 -.721E+03 0.246E+01 0.861E+01 0.721E+03 0.224E-01 -.133E-01 0.291E+00 0.148E-03 -.107E-03 -.276E-02
-.972E+01 0.570E+01 -.772E+03 0.969E+01 -.575E+01 0.772E+03 0.210E-01 0.549E-01 0.394E+00 -.235E-03 0.288E-03 -.270E-02
-.661E+01 -.160E+02 -.756E+03 0.661E+01 0.160E+02 0.755E+03 0.619E-03 -.700E-01 0.444E+00 -.127E-03 -.497E-03 -.261E-02
-.168E+01 -.195E+01 -.785E+03 0.165E+01 0.195E+01 0.785E+03 0.236E-01 -.551E-02 0.384E+00 -.325E-03 0.895E-04 -.257E-02
0.394E+01 -.197E+02 -.774E+03 -.394E+01 0.196E+02 0.774E+03 0.541E-03 0.109E+00 0.199E+00 -.716E-04 -.225E-03 -.262E-02
-.379E+01 0.603E+01 -.782E+03 0.380E+01 -.602E+01 0.782E+03 -.155E-01 -.118E-01 0.377E+00 0.118E-04 0.178E-03 -.255E-02
0.104E+02 0.593E+02 -.243E+04 -.103E+02 -.598E+02 0.243E+04 -.113E+00 0.477E+00 0.131E+01 0.180E-03 0.157E-03 -.876E-03
0.274E+02 0.596E+02 -.260E+04 -.273E+02 -.597E+02 0.260E+04 -.310E-01 0.142E+00 0.996E+00 0.168E-03 0.138E-03 -.598E-03
0.702E+02 0.563E+02 -.250E+04 -.706E+02 -.572E+02 0.250E+04 0.431E+00 0.832E+00 0.218E+01 0.195E-04 0.223E-03 -.756E-03
-.114E+02 0.667E+02 -.258E+04 0.114E+02 -.667E+02 0.258E+04 -.272E-01 0.255E-01 0.855E+00 0.147E-03 0.117E-03 -.748E-03
0.245E+02 -.828E+02 -.246E+04 -.242E+02 0.836E+02 0.245E+04 -.362E+00 -.802E+00 0.234E+01 0.121E-04 -.331E-04 -.832E-03
0.123E+02 -.251E+02 -.262E+04 -.124E+02 0.252E+02 0.262E+04 0.598E-01 -.884E-01 0.905E+00 -.320E-04 -.653E-04 -.736E-03
0.530E+02 -.262E+02 -.257E+04 -.534E+02 0.265E+02 0.257E+04 0.392E+00 -.231E+00 0.121E+01 0.655E-05 -.273E-05 -.868E-03
0.880E+01 0.796E+01 -.264E+04 -.883E+01 -.792E+01 0.264E+04 0.227E-01 -.482E-01 0.985E+00 0.193E-03 -.134E-03 -.706E-03
0.121E+02 0.163E+02 -.264E+04 -.122E+02 -.165E+02 0.264E+04 0.389E-01 0.109E+00 0.995E+00 -.133E-03 0.132E-03 -.614E-03
-.215E+01 0.126E+02 -.261E+04 0.204E+01 -.127E+02 0.261E+04 0.110E+00 0.164E-01 0.100E+01 -.173E-03 0.152E-03 -.860E-03
-.285E+02 0.182E+02 -.263E+04 0.284E+02 -.182E+02 0.262E+04 0.249E-01 0.133E-01 0.962E+00 -.183E-03 0.131E-03 -.796E-03
-.796E+02 0.237E+02 -.253E+04 0.796E+02 -.237E+02 0.253E+04 -.690E-02 0.410E-01 0.398E+00 -.232E-04 0.644E-04 -.938E-03
-.142E+02 -.247E+02 -.263E+04 0.142E+02 0.248E+02 0.263E+04 -.246E-01 -.383E-01 0.979E+00 0.328E-05 -.246E-03 -.649E-03
-.465E+02 -.812E+02 -.247E+04 0.469E+02 0.812E+02 0.247E+04 -.387E+00 0.143E-01 0.386E+00 -.543E-05 -.248E-03 -.913E-03
-.652E+01 -.552E+02 -.261E+04 0.659E+01 0.553E+02 0.261E+04 -.696E-01 -.126E+00 0.987E+00 -.163E-03 -.167E-03 -.731E-03
-.377E+02 -.285E+02 -.261E+04 0.378E+02 0.285E+02 0.261E+04 -.236E-01 -.247E-01 0.931E+00 -.151E-04 -.223E-03 -.867E-03
-.162E+02 0.220E+02 -.211E+03 0.155E+02 -.215E+02 0.204E+03 0.895E+00 -.159E+01 0.752E+01 -.464E-05 0.660E-05 0.811E-04
-.653E+02 -.245E+02 -.250E+03 0.702E+02 0.254E+02 0.245E+03 -.454E+01 -.878E+00 0.515E+01 -.132E-05 -.122E-04 0.738E-04
-.278E+02 0.338E+02 -.319E+03 0.343E+02 -.372E+02 0.322E+03 -.657E+01 0.355E+01 -.319E+01 0.171E-04 -.488E-05 0.866E-04
0.251E+02 -.901E+02 -.336E+03 -.258E+02 0.978E+02 0.339E+03 0.563E+00 -.765E+01 -.322E+01 0.978E-05 -.282E-05 0.759E-04
-.304E+02 -.164E+03 -.166E+04 -.237E+00 0.173E+03 0.166E+04 0.298E+02 -.857E+01 0.353E+01 0.144E-05 -.592E-04 0.481E-03
0.171E+03 -.333E+01 -.182E+04 -.200E+03 -.175E+02 0.179E+04 0.290E+02 0.209E+02 0.258E+02 0.827E-04 -.273E-04 0.493E-03
-.188E+03 0.263E+03 -.168E+04 0.207E+03 -.298E+03 0.170E+04 -.187E+02 0.350E+02 -.224E+02 -.596E-04 0.470E-04 0.422E-03
0.257E+03 0.539E+02 -.168E+04 -.305E+03 -.630E+02 0.169E+04 0.480E+02 0.905E+01 -.147E+02 0.112E-04 -.257E-04 0.452E-03
-.193E+03 -.130E+03 -.175E+04 0.197E+03 0.139E+03 0.177E+04 -.356E+01 -.893E+01 -.161E+02 -.365E-04 -.432E-04 0.426E-03
-----------------------------------------------------------------------------------------------
-.747E+02 -.410E+02 0.171E+02 0.284E-13 0.256E-12 0.146E-10 0.747E+02 0.410E+02 -.170E+02 0.182E-04 -.125E-03 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00197 6.36541 0.01850 0.001544 -0.001220 -0.007017
9.61870 8.76654 0.01623 0.001520 -0.000860 -0.005039
8.23240 6.36653 0.01741 0.001777 -0.001005 -0.007008
6.84478 8.76670 0.02577 0.002034 -0.001057 -0.004065
12.38729 3.96439 0.01995 0.000903 -0.000022 -0.004246
11.00378 1.56243 0.03032 0.000780 0.000443 -0.004105
9.61789 3.96425 0.02077 0.001578 -0.000125 -0.005354
2.68871 1.56505 0.01909 0.002248 -0.001308 -0.007339
15.16068 8.76622 0.03155 0.002234 -0.000539 -0.002497
13.77259 6.36716 0.01630 0.002909 -0.000766 -0.003369
12.38761 8.76594 0.02363 0.001760 -0.000271 -0.003350
5.45952 6.36628 0.01521 0.002246 0.000109 -0.005677
8.23119 1.56274 0.02587 0.001931 0.000115 -0.005323
6.84689 3.96377 0.01882 0.002174 -0.000100 -0.009030
5.45993 1.56283 0.02325 0.000549 -0.000577 -0.010157
4.07346 3.96412 0.01366 0.001358 -0.001133 -0.009123
12.38784 7.16065 2.31586 0.001560 -0.000266 -0.006799
11.00276 4.75742 2.31586 0.000604 -0.001479 -0.005660
9.61790 7.16389 2.31215 -0.000212 -0.000686 -0.007143
13.77441 4.75996 2.30636 -0.000047 -0.001338 -0.007445
11.00307 9.56103 2.32213 0.000195 0.000411 -0.007363
4.07552 2.36074 2.31495 -0.003544 -0.001384 -0.012865
8.23367 9.56493 2.31367 -0.001239 -0.001138 -0.007018
12.39222 2.35734 2.32044 -0.003154 -0.000294 -0.008700
8.23083 4.76057 2.31113 -0.002651 0.000104 -0.004331
6.84355 7.16059 2.31403 0.000174 -0.000700 -0.003258
5.45834 4.75946 2.30510 -0.002453 -0.000665 -0.010660
15.16083 7.15874 2.31701 0.001518 0.000056 -0.001916
9.61883 2.35612 2.32119 0.000833 0.001130 -0.004007
13.77373 9.56030 2.32575 0.001529 0.000095 -0.005563
6.84519 2.35870 2.31843 -0.000375 -0.000798 -0.011153
16.54724 9.55407 2.33419 0.000069 -0.001390 -0.005295
5.45979 3.15126 4.56655 -0.004473 -0.003292 -0.015300
4.06882 5.55260 4.55415 -0.000024 -0.001226 -0.000634
2.68180 3.15185 4.56979 -0.007364 -0.000659 -0.012917
12.38328 5.55066 4.56561 -0.001812 0.000978 -0.007206
6.84650 0.75622 4.58367 0.000316 0.000736 -0.009740
11.00211 7.95605 4.57759 -0.001743 -0.003527 -0.007891
4.07208 0.75717 4.57863 -0.001447 -0.002946 -0.010284
13.77325 7.96107 4.57585 -0.000912 -0.000877 -0.005120
9.61934 5.55232 4.56533 -0.011569 0.001527 0.011777
8.23898 3.15149 4.56965 0.001785 0.003111 -0.001172
6.84325 5.55458 4.55798 0.000276 0.004728 0.011187
11.00205 3.14811 4.57878 -0.008959 0.005126 0.004146
8.23073 7.96723 4.56240 -0.000010 -0.020090 0.015960
1.29878 0.75355 4.58335 -0.003483 -0.001321 -0.009517
5.45870 7.94744 4.59290 -0.000472 -0.006291 0.003446
9.61791 0.75199 4.58844 -0.000292 -0.001269 -0.006974
6.84779 3.93450 6.83966 0.000703 -0.004175 -0.014474
5.45617 1.54314 6.88005 0.000587 0.000250 -0.012728
4.05315 3.93387 6.83442 0.000794 -0.008993 -0.014406
8.23038 1.54771 6.88688 -0.001232 0.001828 -0.008617
5.45198 6.34227 6.85854 -0.000468 -0.011651 0.016093
15.15259 8.75333 6.88933 -0.002350 -0.001985 -0.008093
13.75133 6.35706 6.83976 -0.002428 -0.004523 -0.005773
12.38299 8.75500 6.88251 -0.001113 -0.002221 -0.010017
2.67901 1.54324 6.87966 -0.002660 -0.001655 -0.013816
12.37654 3.94858 6.87307 -0.006186 -0.002308 -0.009884
10.99729 1.54910 6.88696 -0.006283 0.005883 -0.010673
9.61690 3.94904 6.88311 -0.013036 0.009497 0.021331
9.61510 8.75466 6.87585 -0.008123 -0.011308 -0.011281
8.24319 6.36296 6.83360 -0.003103 -0.010924 0.007541
6.84570 8.75368 6.88113 0.002472 -0.014707 -0.010865
10.99933 6.35225 6.87417 -0.010730 -0.004356 -0.000054
8.38361 3.50583 9.67105 0.284794 -1.114185 -0.150577
8.28672 5.36748 8.89004 0.414311 0.034344 0.368484
5.53689 4.89861 9.61178 -0.000947 0.089106 0.037837
4.69035 6.19816 9.60410 -0.089471 0.081707 0.140646
7.59915 5.25367 9.61533 -0.810538 0.446353 0.439570
4.73501 5.30668 9.21582 -0.024175 0.060350 -0.010625
8.50891 3.28296 10.63090 -0.046455 0.207157 -0.157877
6.41056 4.38817 11.54148 0.110108 -0.042351 -0.027489
7.79766 4.64788 11.19325 0.235357 0.340820 -0.312138
-----------------------------------------------------------------------------------
total drift: -0.000268 0.000013 -0.003346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6986899043 eV
energy without entropy= -454.6974081812 energy(sigma->0) = -454.69826266
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.223 7.213 7.818
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.147 0.663 0.368 2.178
66 1.120 0.653 0.328 2.101
67 1.155 0.644 0.349 2.148
68 1.179 0.629 0.353 2.162
69 0.150 0.634 0.000 0.785
70 0.147 0.639 0.000 0.787
71 0.151 0.631 0.000 0.782
72 0.154 0.626 0.000 0.780
73 0.523 0.671 0.097 1.291
--------------------------------------------------
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): 6031.893
User time (sec): 4763.572
System time (sec): 1268.321
Elapsed time (sec): 6035.746
Maximum memory used (kb): 219012.
Average memory used (kb): N/A
Minor page faults: 209717
Major page faults: 0
Voluntary context switches: 3155