iterations/neb0_image02_iter48_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 2024.09.21 19:31:12
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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.81
19 2.81
3 0.412 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 8 2.77 6 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.662 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 4 2.77 10 2.77 28 2.79 32 2.80
30 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 10 2.78 12 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 25 2.77 17 2.77 44 2.77 29 2.77 20 2.77 19 2.77
24 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 38 2.77 17 2.77 21 2.77 18 2.77 23 2.77 26 2.77
25 2.78 1 2.80 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 22 2.77 18 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 39 2.77 22 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.76 20 2.77 21 2.77 24 2.77
23 2.78 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.75 24 2.77 21 2.77 19 2.77 39 2.77 32 2.78 22 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 46 2.77 23 2.77 35 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 19 2.77 27 2.77 28 2.78 23 2.78
25 2.78 3 2.79 12 2.79 4 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.78 27 2.78
32 2.78 9 2.79 12 2.79 10 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 48 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.74 48 2.77 29 2.77 46 2.77 26 2.77 30 2.78 23 2.78 24 2.78
28 2.78 6 2.79 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 31 2.77 42 2.77 35 2.77 34 2.77 43 2.77
39 2.78 27 2.79 51 2.81 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 33 2.77 36 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 34 2.77 44 2.77 46 2.77 39 2.77 24 2.77 33 2.77 36 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 35 2.77 34 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 42 2.77 33 2.77 30 2.77 38 2.77 21 2.77 31 2.77
48 2.78 52 2.80 50 2.80 56 2.80
38 0.579 0.829 0.158- 19 2.77 17 2.77 21 2.77 37 2.77 39 2.77 40 2.77 36 2.77 41 2.77
45 2.77 56 2.81 61 2.81 64 2.81
39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 43 2.77 38 2.77 42 2.77
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 37 2.77 25 2.77 44 2.77 33 2.77
41 2.77 43 2.79 60 2.80 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78
34 2.78 47 2.78 42 2.79 62 2.81
44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.76 35 2.77 36 2.77 60 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 39 2.76 46 2.76 62 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.76 39 2.77 24 2.77 35 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 59 2.81 54 2.81
49 0.411 0.412 0.234- 33 2.73 42 2.77 43 2.78 52 2.79 50 2.79 51 2.79 53 2.80 60 2.81
62 2.83
50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.82
51 0.159 0.414 0.237- 58 2.75 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 49 2.80 55 2.80
62 2.80 51 2.81
54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 36 2.78 58 2.78 53 2.80
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.236- 58 2.73 59 2.76 64 2.76 44 2.77 41 2.78 52 2.79 42 2.80 49 2.81
62 2.82
61 0.412 0.913 0.237- 62 2.73 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.667 0.235- 66 2.40 61 2.73 64 2.74 45 2.76 63 2.76 41 2.76 53 2.80 43 2.81
60 2.82 49 2.83
63 0.162 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 60 2.76 56 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.539 0.396 0.318- 69 0.98 66 1.56
66 0.447 0.554 0.308- 69 1.02 65 1.56 62 2.40
67 0.254 0.493 0.324- 70 0.99 68 1.55
68 0.107 0.623 0.322- 70 0.99 67 1.55 53 2.73
69 0.442 0.465 0.312- 65 0.98 66 1.02
70 0.155 0.520 0.322- 68 0.99 67 0.99
71 0.589 0.407 0.387-
72 0.328 0.535 0.403-
73 0.462 0.413 0.404-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661230110 0.663336610 0.000692600
0.411373980 0.913303030 0.000422900
0.411504720 0.663450410 0.000738570
0.161293820 0.913390690 0.000657120
0.911450650 0.413162310 0.000778960
0.911681100 0.163106510 0.000978200
0.661533980 0.413255900 0.000746540
0.161585650 0.163470060 0.000820580
0.911282360 0.913319710 0.000765910
0.911068840 0.663303920 0.000598320
0.661360190 0.913147310 0.000640710
0.161275030 0.663427920 0.000585190
0.661591450 0.162929990 0.000845830
0.411610930 0.413057480 0.000608090
0.411314270 0.163103150 0.000916880
0.161435110 0.412998780 0.000820070
0.744817840 0.746206260 0.079701060
0.745002800 0.496231890 0.079733490
0.495110450 0.746419570 0.079723100
0.995086630 0.496124340 0.079713770
0.495080900 0.996180310 0.079767120
0.245650320 0.246748250 0.080394410
0.245220300 0.996608710 0.079554300
0.995784310 0.246452640 0.079993630
0.495410480 0.495905530 0.079535520
0.244997350 0.746341900 0.079372580
0.245313660 0.496019760 0.079443510
0.994813660 0.746117000 0.079452230
0.745126690 0.246169940 0.079758680
0.744656840 0.996410990 0.079887550
0.494920720 0.246341040 0.079887120
0.994904190 0.996535900 0.079836570
0.329037960 0.329780530 0.158004900
0.078224390 0.579313750 0.156697430
0.079099000 0.329308170 0.157996140
0.828241790 0.578837980 0.157298520
0.578213650 0.079335900 0.157774980
0.578515220 0.829314940 0.157511980
0.328527220 0.079277730 0.157655030
0.828178900 0.830090650 0.157220970
0.579392670 0.578770310 0.157194470
0.579935940 0.328274750 0.157124970
0.328912720 0.580039270 0.156330160
0.830028710 0.328157880 0.157268470
0.327426180 0.831223730 0.156793210
0.078721230 0.079781820 0.157694820
0.077594430 0.831023650 0.156862650
0.828734830 0.079494960 0.157675600
0.411230530 0.412434150 0.234387990
0.412090650 0.160454710 0.237158780
0.158532600 0.413800850 0.236705250
0.662834280 0.161171360 0.236864030
0.160577890 0.666115740 0.233996800
0.911519560 0.912876910 0.236997740
0.909381830 0.664091420 0.235585230
0.661671470 0.912338670 0.236966530
0.161965900 0.161899250 0.237188050
0.911528930 0.412317500 0.237010010
0.912518660 0.161874880 0.237087680
0.665397180 0.411733960 0.235554420
0.411972850 0.913320190 0.236956800
0.412711830 0.667132470 0.234650060
0.161688400 0.913658810 0.236880650
0.662385360 0.662582830 0.237011730
0.539366250 0.395655390 0.318452670
0.447337020 0.553858590 0.307738870
0.254445130 0.492731160 0.324013550
0.106767590 0.622581780 0.322261770
0.442305960 0.464860900 0.312051390
0.155178440 0.519952310 0.321961340
0.589405770 0.406552310 0.386874610
0.327706110 0.535073350 0.403208820
0.462369770 0.412646130 0.403741230
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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 0.970586
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66123011 0.66333661 0.00069260
0.41137398 0.91330303 0.00042290
0.41150472 0.66345041 0.00073857
0.16129382 0.91339069 0.00065712
0.91145065 0.41316231 0.00077896
0.91168110 0.16310651 0.00097820
0.66153398 0.41325590 0.00074654
0.16158565 0.16347006 0.00082058
0.91128236 0.91331971 0.00076591
0.91106884 0.66330392 0.00059832
0.66136019 0.91314731 0.00064071
0.16127503 0.66342792 0.00058519
0.66159145 0.16292999 0.00084583
0.41161093 0.41305748 0.00060809
0.41131427 0.16310315 0.00091688
0.16143511 0.41299878 0.00082007
0.74481784 0.74620626 0.07970106
0.74500280 0.49623189 0.07973349
0.49511045 0.74641957 0.07972310
0.99508663 0.49612434 0.07971377
0.49508090 0.99618031 0.07976712
0.24565032 0.24674825 0.08039441
0.24522030 0.99660871 0.07955430
0.99578431 0.24645264 0.07999363
0.49541048 0.49590553 0.07953552
0.24499735 0.74634190 0.07937258
0.24531366 0.49601976 0.07944351
0.99481366 0.74611700 0.07945223
0.74512669 0.24616994 0.07975868
0.74465684 0.99641099 0.07988755
0.49492072 0.24634104 0.07988712
0.99490419 0.99653590 0.07983657
0.32903796 0.32978053 0.15800490
0.07822439 0.57931375 0.15669743
0.07909900 0.32930817 0.15799614
0.82824179 0.57883798 0.15729852
0.57821365 0.07933590 0.15777498
0.57851522 0.82931494 0.15751198
0.32852722 0.07927773 0.15765503
0.82817890 0.83009065 0.15722097
0.57939267 0.57877031 0.15719447
0.57993594 0.32827475 0.15712497
0.32891272 0.58003927 0.15633016
0.83002871 0.32815788 0.15726847
0.32742618 0.83122373 0.15679321
0.07872123 0.07978182 0.15769482
0.07759443 0.83102365 0.15686265
0.82873483 0.07949496 0.15767560
0.41123053 0.41243415 0.23438799
0.41209065 0.16045471 0.23715878
0.15853260 0.41380085 0.23670525
0.66283428 0.16117136 0.23686403
0.16057789 0.66611574 0.23399680
0.91151956 0.91287691 0.23699774
0.90938183 0.66409142 0.23558523
0.66167147 0.91233867 0.23696653
0.16196590 0.16189925 0.23718805
0.91152893 0.41231750 0.23701001
0.91251866 0.16187488 0.23708768
0.66539718 0.41173396 0.23555442
0.41197285 0.91332019 0.23695680
0.41271183 0.66713247 0.23465006
0.16168840 0.91365881 0.23688065
0.66238536 0.66258283 0.23701173
0.53936625 0.39565539 0.31845267
0.44733702 0.55385859 0.30773887
0.25444513 0.49273116 0.32401355
0.10676759 0.62258178 0.32226177
0.44230596 0.46486090 0.31205139
0.15517844 0.51995231 0.32196134
0.58940577 0.40655231 0.38687461
0.32770611 0.53507335 0.40320882
0.46236977 0.41264613 0.40374123
position of ions in cartesian coordinates (Angst):
11.00816455 6.36905071 0.02012170
9.62371100 8.76911243 0.01228626
8.24011515 6.37014337 0.02145724
6.85158340 8.76995410 0.01909092
12.39550590 3.96699302 0.02263067
11.01188921 1.56607312 0.02841907
9.62522377 3.96789163 0.02168879
2.69767183 1.56956376 0.02383983
15.16623732 8.76927259 0.02225153
13.77792017 6.36873684 0.01738264
12.39441971 8.76761728 0.01861417
5.46571911 6.36992743 0.01700118
8.23819192 1.56437826 0.02457340
6.85325215 3.96598650 0.01766648
5.46435394 1.56604086 0.02663758
4.07925264 3.96542289 0.02382501
12.39427700 7.16472669 2.31550799
11.01060737 4.76458863 2.31645016
9.62697880 7.16677479 2.31614830
13.78266540 4.76355599 2.31587724
11.01118720 9.56486167 2.31742719
4.09133679 2.36916234 2.33565148
8.24338271 9.56897497 2.31124426
12.40635808 2.36632403 2.32400785
8.24159330 4.76145508 2.31069865
6.85356949 7.16602904 2.30596485
5.46942827 4.76255186 2.30802554
15.16546067 7.16386965 2.30827888
9.62577516 2.36360968 2.31718199
13.77948927 9.56707655 2.32092597
6.85271526 2.36525250 2.32091348
16.55464886 9.56827588 2.31944488
5.47613240 3.16639982 4.59042337
4.07866239 5.56230215 4.55243821
2.70246582 3.16186443 4.59016887
12.39139234 5.55773403 4.56990132
6.85039104 0.76174654 4.58374364
11.01120537 7.96269772 4.57610285
4.08182028 0.76118802 4.58025880
13.78350155 7.97014572 4.56764831
9.63205209 5.55708429 4.56687842
8.24946581 3.15194201 4.56485928
6.86204053 5.56926826 4.54176813
11.02157130 3.15081988 4.56902830
8.23798776 7.98102503 4.55522085
1.31504083 0.76602806 4.58141479
5.46701917 7.97910396 4.55723825
9.62877587 0.76327376 4.58085641
6.84557930 3.96000157 6.80953632
5.45828009 1.54061176 6.89003446
4.05151904 3.97312399 6.87685832
8.24222217 1.54749271 6.88147126
5.47288978 6.39573463 6.79817131
15.16641249 8.76502103 6.88535586
13.76358192 6.37629805 6.84431903
12.39338818 8.75985310 6.88444913
2.69317992 1.55448157 6.89088482
12.39169062 3.95888155 6.88571233
11.01434767 1.55424758 6.88796883
9.65961788 3.95327867 6.84342393
9.63044574 8.76927720 6.88416645
8.27390957 6.40549680 6.81715009
6.85744438 8.77252847 6.88195411
11.01679415 6.36181327 6.88576230
8.17319491 3.79889969 9.25181800
8.02986754 5.31789350 8.94055627
5.55243777 4.73097625 9.41337497
4.63497210 5.97774172 9.36248154
7.48073450 4.46337893 9.06584538
4.60277705 4.99234111 9.35375332
8.78838456 3.90352687 11.23964035
6.59939667 5.13752633 11.71418854
7.41373000 3.96203690 11.72965633
--------------------------------------------------------------------------------------------------------
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 4633 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224524E+04 (-0.2538516E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.069221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005147 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741814
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403336.25078295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69149899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00167605
eigenvalues EBANDS = 2467.88553117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.52405555 eV
energy without entropy = 4224.52573159 energy(sigma->0) = 4224.52461423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328848E+04 (-0.3925288E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.069221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005147 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741814
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403336.25078295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69149899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00244374
eigenvalues EBANDS = -1860.96700102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.32435685 eV
energy without entropy = -104.32680059 energy(sigma->0) = -104.32517143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3225544E+03 (-0.3012180E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.069221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005147 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741814
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403336.25078295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69149899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01156902
eigenvalues EBANDS = -2183.53050496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.87873552 eV
energy without entropy = -426.89030454 energy(sigma->0) = -426.88259186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8485814E+01 (-0.8385779E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.069221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005147 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741814
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403336.25078295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69149899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345996
eigenvalues EBANDS = -2192.01821016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36454977 eV
energy without entropy = -435.37800973 energy(sigma->0) = -435.36903643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2976602E+00 (-0.2969283E+00)
number of electron 674.0000009 magnetization 69.8774903
augmentation part 188.3438457 magnetization 53.5837737
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.069221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99918E+01 rms(broyden)= 0.99914E+01
rms(prec ) = 0.10067E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741814
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403336.25078295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69149899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354090
eigenvalues EBANDS = -2192.31595125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66220993 eV
energy without entropy = -435.67575083 energy(sigma->0) = -435.66672356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4674376E+02 (-0.1106558E+02)
number of electron 674.0000009 magnetization 67.1344265
augmentation part 199.3438329 magnetization 50.3956243
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.803781 electrons x Angstroem
Tr[quadrupol] -14385.515856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018900 eV
added-field ion interaction 6.738369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72786E+01 rms(broyden)= 0.72780E+01
rms(prec ) = 0.77941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37173930
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402494.75688367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92275896
PAW double counting = 52106.36082593 -50398.30905655
entropy T*S EENTRO = 0.01507380
eigenvalues EBANDS = -2908.21305405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91845374 eV
energy without entropy = -388.93352754 energy(sigma->0) = -388.92347834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.4077671E+03 (-0.4315089E+02)
number of electron 674.0000008 magnetization 65.6065982
augmentation part 181.8240755 magnetization 46.2913169
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.408373 electrons x Angstroem
Tr[quadrupol] -14393.610824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.201416 eV
added-field ion interaction -321.404949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14778E+02 rms(broyden)= 0.14777E+02
rms(prec ) = 0.19860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
1.0661 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1031.04590520
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403315.40736184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15467221
PAW double counting = 56069.56792712 -54394.67538202
entropy T*S EENTRO = -0.01698761
eigenvalues EBANDS = -2125.04446507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.68554946 eV
energy without entropy = -796.66856185 energy(sigma->0) = -796.67988692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10026
total energy-change (2. order) : 0.2977326E+03 (-0.1148931E+02)
number of electron 674.0000009 magnetization 62.8005056
augmentation part 195.8660728 magnetization 50.5739687
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.374884 electrons x Angstroem
Tr[quadrupol] -14401.652258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165000 eV
added-field ion interaction 104.938266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91489E+01 rms(broyden)= 0.91486E+01
rms(prec ) = 0.10314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.4016 0.3239 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.42553693
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403054.39107565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71198005
PAW double counting = 58033.23308879 -56382.87206671
entropy T*S EENTRO = -0.01600764
eigenvalues EBANDS = -2490.73451768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.95291938 eV
energy without entropy = -498.93691174 energy(sigma->0) = -498.94758350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.8047764E+02 (-0.6695020E+01)
number of electron 674.0000009 magnetization 60.1787505
augmentation part 200.2596119 magnetization 49.9019808
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.334535 electrons x Angstroem
Tr[quadrupol] -14378.775875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003274 eV
added-field ion interaction -11.787638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57511E+01 rms(broyden)= 0.57508E+01
rms(prec ) = 0.76787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
1.7052 0.6409 0.3817 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.86135878
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402428.28064321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65582985
PAW double counting = 60800.66600918 -59180.00629157
entropy T*S EENTRO = -0.02082017
eigenvalues EBANDS = -2895.04086962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.47528422 eV
energy without entropy = -418.45446405 energy(sigma->0) = -418.46834416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.3215703E+02 (-0.4083021E+01)
number of electron 674.0000009 magnetization 58.4327960
augmentation part 200.1152256 magnetization 43.5955079
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.213156 electrons x Angstroem
Tr[quadrupol] -14406.143385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143292 eV
added-field ion interaction -58.172847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40767E+01 rms(broyden)= 0.40764E+01
rms(prec ) = 0.58215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.8343 0.5770 0.5770 0.3615 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.33613203
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403052.83626417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95937130
PAW double counting = 61294.29516109 -59666.76455553
entropy T*S EENTRO = -0.00188558
eigenvalues EBANDS = -2202.99635142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.31824973 eV
energy without entropy = -386.31636416 energy(sigma->0) = -386.31762121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.7803107E+00 (-0.2325792E+01)
number of electron 674.0000009 magnetization 56.7736536
augmentation part 199.5279368 magnetization 40.6870665
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.588943 electrons x Angstroem
Tr[quadrupol] -14416.890749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010147 eV
added-field ion interaction -24.266264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45101E+01 rms(broyden)= 0.45099E+01
rms(prec ) = 0.57068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.1099 0.7053 0.4339 0.4339 0.1267 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.37585990
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403265.10186747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.68402212
PAW double counting = 61770.74528892 -60144.78151292
entropy T*S EENTRO = -0.01010643
eigenvalues EBANDS = -2023.13976572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53793906 eV
energy without entropy = -385.52783262 energy(sigma->0) = -385.53457024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.1015018E+02 (-0.7625345E+00)
number of electron 674.0000009 magnetization 55.7760948
augmentation part 200.5528790 magnetization 39.5079336
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.125878 electrons x Angstroem
Tr[quadrupol] -14409.431191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 5.562127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29797E+01 rms(broyden)= 0.29789E+01
rms(prec ) = 0.38035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.0686 0.5719 0.5719 0.4362 0.4362 0.1261 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21393448
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403081.14484456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15463331
PAW double counting = 62470.42805909 -60853.07929459
entropy T*S EENTRO = 0.00426403
eigenvalues EBANDS = -2216.65465431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38776002 eV
energy without entropy = -375.39202405 energy(sigma->0) = -375.38918136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7967522E+00 (-0.3355090E+00)
number of electron 674.0000009 magnetization 55.1124515
augmentation part 200.9258161 magnetization 39.3435993
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.333968 electrons x Angstroem
Tr[quadrupol] -14404.320528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003263 eV
added-field ion interaction 12.764062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23817E+01 rms(broyden)= 0.23817E+01
rms(prec ) = 0.30508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
2.0779 0.5310 0.5310 0.5874 0.1263 0.3794 0.3794 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41306966
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402966.04862009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40283738
PAW double counting = 62347.81955223 -60729.90157583
entropy T*S EENTRO = -0.00162642
eigenvalues EBANDS = -2336.96478729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59100782 eV
energy without entropy = -374.58938140 energy(sigma->0) = -374.59046568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.1446633E+01 (-0.1365066E+00)
number of electron 674.0000009 magnetization 53.6604316
augmentation part 201.0071603 magnetization 37.9282041
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.373192 electrons x Angstroem
Tr[quadrupol] -14401.338258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction 16.490122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15717E+01 rms(broyden)= 0.15717E+01
rms(prec ) = 0.18827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.1152 0.7414 0.7414 0.5841 0.4295 0.4295 0.1262 0.2571 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.13831812
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402905.02324022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92319088
PAW double counting = 62345.55929576 -60727.64082689
entropy T*S EENTRO = -0.01116908
eigenvalues EBANDS = -2398.78008635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.14437525 eV
energy without entropy = -373.13320616 energy(sigma->0) = -373.14065222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.3493736E+01 (-0.1340969E+00)
number of electron 674.0000009 magnetization 51.7133165
augmentation part 201.1230416 magnetization 36.1064339
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.463016 electrons x Angstroem
Tr[quadrupol] -14395.603165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006272 eV
added-field ion interaction 14.933300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12485E+01 rms(broyden)= 0.12484E+01
rms(prec ) = 0.13516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
2.0927 0.9179 0.9179 0.5261 0.5261 0.3765 0.3765 0.1262 0.2142 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.57929870
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402803.29197440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44725916
PAW double counting = 62431.20633204 -60814.06677197
entropy T*S EENTRO = -0.00598029
eigenvalues EBANDS = -2498.19641733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63811155 eV
energy without entropy = -376.63213126 energy(sigma->0) = -376.63611812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.5601818E+01 (-0.1198530E+00)
number of electron 674.0000009 magnetization 48.8394077
augmentation part 201.0424847 magnetization 33.5099884
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.552911 electrons x Angstroem
Tr[quadrupol] -14393.479243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008944 eV
added-field ion interaction 16.182933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13718E+01 rms(broyden)= 0.13718E+01
rms(prec ) = 0.16584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
1.9370 1.1510 1.1510 0.6449 0.6449 0.3882 0.3882 0.1262 0.3315 0.2662
0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.82626044
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402772.54580619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11940121
PAW double counting = 62422.65613579 -60804.27036291
entropy T*S EENTRO = -0.00998663
eigenvalues EBANDS = -2533.70571394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23992970 eV
energy without entropy = -382.22994307 energy(sigma->0) = -382.23660082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.5535443E+01 (-0.2182900E+00)
number of electron 674.0000009 magnetization 46.5381006
augmentation part 200.5735418 magnetization 31.7860680
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.589508 electrons x Angstroem
Tr[quadrupol] -14394.760130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010167 eV
added-field ion interaction 33.083877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10537E+01 rms(broyden)= 0.10536E+01
rms(prec ) = 0.12011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.8068 1.8068 0.9573 0.6786 0.6786 0.5780 0.3729 0.3729 0.1262 0.2653
0.2278 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.72598118
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402812.51608987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63499797
PAW double counting = 62329.57649506 -60708.04967613
entropy T*S EENTRO = -0.00306107
eigenvalues EBANDS = -2515.83416234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.77537267 eV
energy without entropy = -387.77231159 energy(sigma->0) = -387.77435231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.3272829E+01 (-0.9756368E-01)
number of electron 674.0000009 magnetization 44.6336606
augmentation part 200.3996128 magnetization 30.2615248
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.647182 electrons x Angstroem
Tr[quadrupol] -14395.317743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012253 eV
added-field ion interaction 40.182496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67988E+00 rms(broyden)= 0.67985E+00
rms(prec ) = 0.72517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
1.9390 1.9390 0.9347 0.6631 0.6631 0.6711 0.3954 0.3954 0.3508 0.1262
0.2443 0.2443 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.82251340
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402828.81532062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.19220551
PAW double counting = 62300.89188597 -60678.31586507
entropy T*S EENTRO = -0.01064602
eigenvalues EBANDS = -2508.50311718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.04820149 eV
energy without entropy = -391.03755547 energy(sigma->0) = -391.04465282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.2866761E+01 (-0.4186221E-01)
number of electron 674.0000009 magnetization 42.0055397
augmentation part 200.4256793 magnetization 28.2287683
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.686438 electrons x Angstroem
Tr[quadrupol] -14394.818678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013785 eV
added-field ion interaction 44.667883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64758E+00 rms(broyden)= 0.64758E+00
rms(prec ) = 0.71770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.0995 2.0995 0.6956 0.6956 0.7443 0.7443 0.7344 0.4062 0.4062 0.1262
0.3118 0.2560 0.2261 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.30636858
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402815.22959826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91429514
PAW double counting = 62309.73377210 -60687.53429990
entropy T*S EENTRO = -0.01415084
eigenvalues EBANDS = -2526.78149201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91496266 eV
energy without entropy = -393.90081182 energy(sigma->0) = -393.91024571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11379
total energy-change (2. order) :-0.3080989E+01 (-0.8139001E-01)
number of electron 674.0000009 magnetization 38.4773127
augmentation part 200.4572816 magnetization 25.6852690
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.686496 electrons x Angstroem
Tr[quadrupol] -14394.476815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013787 eV
added-field ion interaction 46.719909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69729E+00 rms(broyden)= 0.69728E+00
rms(prec ) = 0.79752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.2820 2.2820 0.9949 0.9949 0.6940 0.6940 0.6362 0.3947 0.3947 0.3670
0.1262 0.2774 0.2489 0.2228 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.35839309
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402805.68512328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.76840004
PAW double counting = 62282.19018858 -60660.19545754
entropy T*S EENTRO = -0.01652144
eigenvalues EBANDS = -2539.10597372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99595173 eV
energy without entropy = -396.97943029 energy(sigma->0) = -396.99044459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12017
total energy-change (2. order) :-0.2974378E+01 (-0.1182016E+00)
number of electron 674.0000009 magnetization 35.1493407
augmentation part 200.4438493 magnetization 23.6693931
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.671492 electrons x Angstroem
Tr[quadrupol] -14394.560049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013191 eV
added-field ion interaction 41.691852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66043E+00 rms(broyden)= 0.66042E+00
rms(prec ) = 0.74567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
2.4709 2.4709 1.1898 1.1898 0.6717 0.6717 0.5769 0.5769 0.3867 0.3867
0.1262 0.3278 0.2505 0.2331 0.1851 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.33093182
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402812.03615181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74221274
PAW double counting = 62217.70334736 -60595.57953472
entropy T*S EENTRO = -0.01880459
eigenvalues EBANDS = -2528.80247265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.97032931 eV
energy without entropy = -399.95152472 energy(sigma->0) = -399.96406111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.2797290E+01 (-0.9583050E-01)
number of electron 674.0000009 magnetization 29.7103039
augmentation part 200.3386881 magnetization 19.3708454
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.584381 electrons x Angstroem
Tr[quadrupol] -14395.373309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009991 eV
added-field ion interaction 34.539679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56869E+00 rms(broyden)= 0.56868E+00
rms(prec ) = 0.64162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
3.9659 2.3192 1.3941 1.3941 0.6741 0.6741 0.6748 0.6748 0.3934 0.3934
0.4284 0.1262 0.2947 0.2556 0.2295 0.1853 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.18195895
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402834.69869542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.68767549
PAW double counting = 62142.01330780 -60519.47681279
entropy T*S EENTRO = -0.01433334
eigenvalues EBANDS = -2500.15086291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76761969 eV
energy without entropy = -402.75328635 energy(sigma->0) = -402.76284191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12864
total energy-change (2. order) :-0.4165113E+01 (-0.1973533E+00)
number of electron 674.0000009 magnetization 26.2772978
augmentation part 200.1078382 magnetization 18.2020545
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.334014 electrons x Angstroem
Tr[quadrupol] -14397.302570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003264 eV
added-field ion interaction 17.748674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69384E+00 rms(broyden)= 0.69382E+00
rms(prec ) = 0.82111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
4.7247 2.4299 1.4505 1.4505 0.6806 0.6806 0.6710 0.6710 0.5120 0.3921
0.3921 0.1262 0.2983 0.2629 0.2317 0.2254 0.1851 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.39768121
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402883.69251382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67204554
PAW double counting = 62021.93137569 -60398.83495183
entropy T*S EENTRO = -0.02530803
eigenvalues EBANDS = -2436.07120414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.93273284 eV
energy without entropy = -406.90742481 energy(sigma->0) = -406.92429683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.1770979E+01 (-0.7087540E-01)
number of electron 674.0000009 magnetization 25.5949932
augmentation part 199.9822464 magnetization 19.1859462
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.116546 electrons x Angstroem
Tr[quadrupol] -14399.056946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 5.149787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71910E+00 rms(broyden)= 0.71909E+00
rms(prec ) = 0.86621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
4.6854 2.3987 1.4411 1.4411 0.6796 0.6796 0.6752 0.6752 0.5095 0.3922
0.3922 0.1262 0.3007 0.2627 0.2368 0.2276 0.1852 0.1976 0.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80166019
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402921.65748953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37509297
PAW double counting = 61931.73666167 -60308.24567328
entropy T*S EENTRO = -0.02295332
eigenvalues EBANDS = -2386.38115277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70371153 eV
energy without entropy = -408.68075821 energy(sigma->0) = -408.69606042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.5095434E-01 (-0.5212384E-02)
number of electron 674.0000009 magnetization 25.6692209
augmentation part 199.9634731 magnetization 19.5660520
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.063867 electrons x Angstroem
Tr[quadrupol] -14399.541228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.440972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69691E+00 rms(broyden)= 0.69691E+00
rms(prec ) = 0.83954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
4.6685 2.3831 1.4336 1.4336 0.6801 0.6801 0.6794 0.6794 0.3890 0.5232
0.3920 0.3920 0.1262 0.3019 0.2677 0.2411 0.2286 0.1851 0.1984 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09312355
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402930.75532269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38337687
PAW double counting = 61911.17992379 -60287.60325505
entropy T*S EENTRO = -0.02192142
eigenvalues EBANDS = -2374.72073345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75466586 eV
energy without entropy = -408.73274445 energy(sigma->0) = -408.74735873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) : 0.8303915E-01 (-0.1150250E-02)
number of electron 674.0000009 magnetization 25.5996146
augmentation part 199.9625041 magnetization 19.4668173
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.066480 electrons x Angstroem
Tr[quadrupol] -14399.507385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 2.342478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69967E+00 rms(broyden)= 0.69967E+00
rms(prec ) = 0.84467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
4.6837 2.3906 1.4286 1.4286 0.5997 0.6804 0.6804 0.6826 0.6826 0.5293
0.3920 0.3920 0.1262 0.3015 0.2673 0.2391 0.2286 0.1851 0.1982 0.1523
0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99461971
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402929.75215790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46584769
PAW double counting = 61913.00917866 -60289.43831770
entropy T*S EENTRO = -0.02198738
eigenvalues EBANDS = -2375.61895232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67162671 eV
energy without entropy = -408.64963933 energy(sigma->0) = -408.66429759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.1423781E-01 (-0.1914836E-03)
number of electron 674.0000009 magnetization 26.9045964
augmentation part 199.9590671 magnetization 20.8071815
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.061406 electrons x Angstroem
Tr[quadrupol] -14399.567241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 2.163696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69960E+00 rms(broyden)= 0.69960E+00
rms(prec ) = 0.84465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
4.7778 2.2369 2.3610 1.4324 1.4324 0.6894 0.6894 0.6588 0.6588 0.5310
0.4760 0.4760 0.3923 0.3923 0.1262 0.3029 0.2576 0.2439 0.2278 0.1970
0.1852 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81585681
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402930.96813296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46014592
PAW double counting = 61912.82487375 -60289.25788809
entropy T*S EENTRO = -0.02183317
eigenvalues EBANDS = -2374.22902933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68586452 eV
energy without entropy = -408.66403135 energy(sigma->0) = -408.67858680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13239
total energy-change (2. order) : 0.3948503E+00 (-0.2406172E-02)
number of electron 674.0000009 magnetization 28.4245198
augmentation part 199.9972937 magnetization 21.6644404
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.154882 electrons x Angstroem
Tr[quadrupol] -14398.633495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 6.381629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68149E+00 rms(broyden)= 0.68149E+00
rms(prec ) = 0.80717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8726
4.7215 3.1364 2.3654 1.4291 1.4291 0.6926 0.6926 0.6548 0.6548 0.5599
0.5037 0.5037 0.3929 0.3929 0.1262 0.3010 0.2709 0.2461 0.2288 0.1851
0.1995 0.1918 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03319835
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402911.37238934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77536977
PAW double counting = 61925.89196536 -60302.30922754
entropy T*S EENTRO = -0.02494653
eigenvalues EBANDS = -2397.97512688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29101427 eV
energy without entropy = -408.26606774 energy(sigma->0) = -408.28269876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13237
total energy-change (2. order) : 0.2617021E+00 (-0.2697360E-02)
number of electron 674.0000009 magnetization 30.0017181
augmentation part 200.0239918 magnetization 22.4496357
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.241454 electrons x Angstroem
Tr[quadrupol] -14397.698748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction 10.669047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67122E+00 rms(broyden)= 0.67122E+00
rms(prec ) = 0.79449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
4.7414 4.0621 2.3987 1.4269 1.4269 0.6987 0.6987 0.6583 0.6583 0.5040
0.5040 0.5655 0.3881 0.3881 0.4022 0.4022 0.1262 0.3000 0.2546 0.2380
0.2269 0.1956 0.1848 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31961277
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402892.23826803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02890943
PAW double counting = 61943.73485801 -60320.10630199
entropy T*S EENTRO = -0.02380360
eigenvalues EBANDS = -2421.43446133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02931220 eV
energy without entropy = -408.00550861 energy(sigma->0) = -408.02137767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13323
total energy-change (2. order) : 0.1311635E+00 (-0.2132873E-02)
number of electron 674.0000009 magnetization 33.2229620
augmentation part 200.0369874 magnetization 24.8483947
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.303096 electrons x Angstroem
Tr[quadrupol] -14396.889129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002688 eV
added-field ion interaction 13.392789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65893E+00 rms(broyden)= 0.65893E+00
rms(prec ) = 0.77724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
6.3432 4.8461 2.4523 1.4250 1.4250 0.8362 0.8362 0.6758 0.6758 0.6662
0.6662 0.5474 0.5474 0.3906 0.3906 0.3846 0.1262 0.2999 0.2542 0.2384
0.2254 0.2173 0.1940 0.1879 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.04237220
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402876.94941263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23844876
PAW double counting = 61950.06900755 -60326.30191269
entropy T*S EENTRO = -0.01938896
eigenvalues EBANDS = -2439.66740549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89814872 eV
energy without entropy = -407.87875976 energy(sigma->0) = -407.89168573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15438
total energy-change (2. order) : 0.1370260E+00 (-0.7611338E-02)
number of electron 674.0000009 magnetization 33.2102226
augmentation part 200.0510547 magnetization 23.6202175
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.394055 electrons x Angstroem
Tr[quadrupol] -14395.352563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction 15.060557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68044E+00 rms(broyden)= 0.68043E+00
rms(prec ) = 0.78448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
6.2354 4.8564 2.4501 1.4249 1.4249 0.8303 0.8303 0.6753 0.6753 0.6654
0.6654 0.5482 0.5482 0.3906 0.3906 0.3841 0.1262 0.2999 0.2541 0.2384
0.2255 0.2168 0.1940 0.1849 0.1879 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70828526
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402850.42337799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65229604
PAW double counting = 61961.00675978 -60337.03900800
entropy T*S EENTRO = -0.00745734
eigenvalues EBANDS = -2468.34876300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.76112272 eV
energy without entropy = -407.75366538 energy(sigma->0) = -407.75863694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.1162450E+00 (-0.9204459E-04)
number of electron 674.0000009 magnetization 32.9028635
augmentation part 200.0499433 magnetization 23.3155531
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.389949 electrons x Angstroem
Tr[quadrupol] -14395.338066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004449 eV
added-field ion interaction 13.740191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68184E+00 rms(broyden)= 0.68184E+00
rms(prec ) = 0.78716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
6.0898 4.8954 2.4480 1.4233 1.4233 0.8283 0.8283 0.6749 0.6749 0.6658
0.6658 0.5355 0.5355 0.3906 0.3906 0.3916 0.2998 0.1262 0.2542 0.2384
0.2260 0.2087 0.1849 0.1930 0.1884 0.1080 0.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.38801298
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402850.54401557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53958671
PAW double counting = 61960.87680990 -60336.90081603
entropy T*S EENTRO = -0.00758718
eigenvalues EBANDS = -2466.91950108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.87736774 eV
energy without entropy = -407.86978056 energy(sigma->0) = -407.87483868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.6143593E-01 (-0.1600331E-03)
number of electron 674.0000009 magnetization 28.3152876
augmentation part 200.0457293 magnetization 18.8110267
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.379040 electrons x Angstroem
Tr[quadrupol] -14395.605486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004203 eV
added-field ion interaction 13.355802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64960E+00 rms(broyden)= 0.64960E+00
rms(prec ) = 0.74248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
5.7911 3.9474 2.3078 1.1268 1.4022 1.4022 0.8483 0.8483 0.6748 0.6748
0.6700 0.6700 0.6243 0.6243 0.3901 0.3901 0.3483 0.1262 0.2562 0.2562
0.3025 0.2571 0.2571 0.2365 0.2275 0.1948 0.1875 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.00386978
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402855.27016571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44868868
PAW double counting = 61962.68845071 -60338.74842739
entropy T*S EENTRO = -0.00794129
eigenvalues EBANDS = -2461.74342100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93880367 eV
energy without entropy = -407.93086238 energy(sigma->0) = -407.93615657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17787
total energy-change (2. order) :-0.5906266E+00 (-0.2919104E-01)
number of electron 674.0000009 magnetization 21.7308702
augmentation part 200.0165936 magnetization 13.6595138
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.158995 electrons x Angstroem
Tr[quadrupol] -14399.229174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000740 eV
added-field ion interaction 5.602321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50151E+00 rms(broyden)= 0.50150E+00
rms(prec ) = 0.52064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
6.8406 2.5679 2.5679 2.1955 1.4103 1.4103 0.8671 0.8671 0.6781 0.6781
0.6784 0.6784 0.6384 0.6384 0.3905 0.3905 0.3868 0.2781 0.2781 0.1262
0.3086 0.2911 0.2714 0.2568 0.2383 0.2274 0.1949 0.1849 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25385243
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402914.29508590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83321216
PAW double counting = 61969.19148141 -60345.93350048
entropy T*S EENTRO = -0.01414020
eigenvalues EBANDS = -2394.25539218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52943023 eV
energy without entropy = -408.51529003 energy(sigma->0) = -408.52471683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6416785E+00 (-0.6135901E-01)
number of electron 674.0000009 magnetization 19.1983764
augmentation part 199.8498277 magnetization 13.6817089
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.191553 electrons x Angstroem
Tr[quadrupol] -14404.482786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -3.891940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70858E+00 rms(broyden)= 0.70839E+00
rms(prec ) = 0.77926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9204
6.9863 2.7931 2.7931 2.2179 1.4185 1.4185 0.8841 0.8841 0.6802 0.6802
0.7430 0.7430 0.5502 0.5502 0.4483 0.3901 0.3901 0.2919 0.2919 0.1262
0.3030 0.3030 0.2620 0.2620 0.2389 0.2277 0.1951 0.1849 0.1874 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75925705
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402995.61243918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.76215558
PAW double counting = 61963.95066154 -60341.61865795
entropy T*S EENTRO = -0.02627607
eigenvalues EBANDS = -2302.79259525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88775175 eV
energy without entropy = -407.86147568 energy(sigma->0) = -407.87899306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17468
total energy-change (2. order) : 0.4703353E+00 (-0.1425624E-01)
number of electron 674.0000009 magnetization 19.1933041
augmentation part 199.6960840 magnetization 14.0347862
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.276221 electrons x Angstroem
Tr[quadrupol] -14405.983352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002232 eV
added-field ion interaction -6.436346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92632E+00 rms(broyden)= 0.92591E+00
rms(prec ) = 0.10597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
7.0262 2.7758 2.7758 2.2082 1.4166 1.4166 0.8839 0.8839 0.6806 0.6806
0.7418 0.7418 0.5579 0.5579 0.4592 0.3900 0.3900 0.2932 0.2932 0.0816
0.1262 0.3046 0.3046 0.2623 0.2623 0.2394 0.2277 0.1849 0.1878 0.1934
0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21369284
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403005.68776463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50173539
PAW double counting = 61949.65087631 -60327.69591068
entropy T*S EENTRO = -0.01614393
eigenvalues EBANDS = -2290.07404428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41741644 eV
energy without entropy = -407.40127251 energy(sigma->0) = -407.41203513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) : 0.2526723E+00 (-0.4352994E-03)
number of electron 674.0000009 magnetization 17.5700295
augmentation part 199.6919224 magnetization 12.4130322
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.275968 electrons x Angstroem
Tr[quadrupol] -14405.959175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002228 eV
added-field ion interaction -6.430442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92719E+00 rms(broyden)= 0.92717E+00
rms(prec ) = 0.10609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
7.4661 2.8725 2.8725 2.1675 1.4257 1.4257 0.8953 0.8953 0.6856 0.6856
0.7379 0.7379 0.5042 0.5042 0.5203 0.3889 0.3889 0.3019 0.3019 0.1262
0.3061 0.3061 0.2805 0.2583 0.2408 0.2299 0.2268 0.1948 0.1849 0.1875
0.1849 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21960136
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403005.91349929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.74807390
PAW double counting = 61949.76336597 -60327.81306523
entropy T*S EENTRO = -0.01635160
eigenvalues EBANDS = -2289.84301183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16474419 eV
energy without entropy = -407.14839259 energy(sigma->0) = -407.15929366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16050
total energy-change (2. order) :-0.3971969E+00 (-0.3270221E-02)
number of electron 674.0000009 magnetization 17.5675549
augmentation part 199.5121144 magnetization 13.1976772
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.370034 electrons x Angstroem
Tr[quadrupol] -14407.351206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction -8.622315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10129E+01 rms(broyden)= 0.10129E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
7.4646 2.8826 2.8826 2.1737 1.4243 1.4243 0.8965 0.8965 0.6854 0.6854
0.7363 0.7363 0.5207 0.4999 0.4999 0.3889 0.3889 0.3024 0.3024 0.3052
0.3052 0.1262 0.2793 0.2585 0.2405 0.2280 0.2256 0.1947 0.1849 0.1876
0.1947 0.1947 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02595034
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403031.32587085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.58830271
PAW double counting = 61971.43627460 -60349.62876636
entropy T*S EENTRO = -0.01573498
eigenvalues EBANDS = -2262.33223912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56194111 eV
energy without entropy = -407.54620613 energy(sigma->0) = -407.55669612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) : 0.7444075E-02 (-0.9605975E-04)
number of electron 674.0000009 magnetization 16.9299489
augmentation part 199.5336803 magnetization 12.5095832
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.367906 electrons x Angstroem
Tr[quadrupol] -14407.320799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003960 eV
added-field ion interaction -8.572737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10069E+01 rms(broyden)= 0.10069E+01
rms(prec ) = 0.11610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
7.9979 2.9265 2.9265 2.1379 1.4753 1.4753 0.8666 0.8666 0.6845 0.6845
0.7348 0.7348 0.3802 0.3802 0.4899 0.4899 0.4991 0.3909 0.3909 0.2943
0.2943 0.1262 0.3024 0.3024 0.2615 0.2615 0.2392 0.2274 0.1949 0.1849
0.1875 0.1885 0.1885 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07557444
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403030.77244759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.58236364
PAW double counting = 61970.77580131 -60348.96630150
entropy T*S EENTRO = -0.01512068
eigenvalues EBANDS = -2262.92450919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.55449703 eV
energy without entropy = -407.53937635 energy(sigma->0) = -407.54945681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) :-0.3519296E+00 (-0.7499048E-03)
number of electron 674.0000009 magnetization 16.0700191
augmentation part 199.3435814 magnetization 12.3571071
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.409191 electrons x Angstroem
Tr[quadrupol] -14407.763798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004898 eV
added-field ion interaction -9.534728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10499E+01 rms(broyden)= 0.10498E+01
rms(prec ) = 0.12040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
8.2630 3.0474 3.0474 2.1537 1.4775 1.4775 0.8814 0.8814 0.6822 0.6822
0.5411 0.5411 0.7102 0.7102 0.5673 0.5673 0.4780 0.3902 0.3902 0.2740
0.2740 0.1262 0.3097 0.3097 0.2618 0.2618 0.2416 0.2353 0.2269 0.1948
0.1849 0.1875 0.2032 0.2032 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11264465
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403040.65468685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31235804
PAW double counting = 61981.38581116 -60359.56159399
entropy T*S EENTRO = -0.01721990
eigenvalues EBANDS = -2252.17388227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90642662 eV
energy without entropy = -407.88920672 energy(sigma->0) = -407.90068666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15381
total energy-change (2. order) :-0.3778119E+00 (-0.1280680E-02)
number of electron 674.0000009 magnetization 12.2725897
augmentation part 199.4818146 magnetization 8.5831091
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.419389 electrons x Angstroem
Tr[quadrupol] -14407.980051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005146 eV
added-field ion interaction -9.772348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99000E+00 rms(broyden)= 0.98993E+00
rms(prec ) = 0.11319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
8.8798 3.4335 3.4335 2.1198 1.4658 1.4658 0.7763 0.7763 0.8972 0.8972
0.7742 0.7742 0.6777 0.6777 0.5951 0.5951 0.5145 0.3896 0.3896 0.2782
0.2782 0.2328 0.2328 0.1262 0.3176 0.3176 0.2922 0.2558 0.2370 0.2273
0.2330 0.2330 0.1849 0.1875 0.1948 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87477774
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403042.40575514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90470687
PAW double counting = 61979.29959173 -60357.37660665
entropy T*S EENTRO = -0.01631907
eigenvalues EBANDS = -2250.25477649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28423848 eV
energy without entropy = -408.26791941 energy(sigma->0) = -408.27879879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17865
total energy-change (2. order) :-0.1016616E+01 (-0.1266639E-01)
number of electron 674.0000009 magnetization 6.3679801
augmentation part 199.5874029 magnetization 3.7435166
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.466661 electrons x Angstroem
Tr[quadrupol] -14409.285329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006371 eV
added-field ion interaction -10.873852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10130E+01 rms(broyden)= 0.10129E+01
rms(prec ) = 0.11659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
10.8099 3.6415 3.6415 1.9133 1.4736 1.4736 0.8851 0.8851 0.9876 0.9876
0.8520 0.8520 0.6752 0.6752 0.5757 0.5757 0.5641 0.3903 0.3903 0.3891
0.3634 0.2393 0.2393 0.2712 0.2712 0.1262 0.2928 0.2928 0.1849 0.1875
0.1948 0.2509 0.2509 0.2408 0.2277 0.2175 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77204841
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403054.52253607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99703583
PAW double counting = 62039.50799135 -60417.65973422
entropy T*S EENTRO = 0.00209681
eigenvalues EBANDS = -2237.08789883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30085418 eV
energy without entropy = -409.30295099 energy(sigma->0) = -409.30155311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1453867E+01 (-0.2969081E-01)
number of electron 674.0000009 magnetization 5.2651368
augmentation part 200.0011288 magnetization 4.7030966
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.525866 electrons x Angstroem
Tr[quadrupol] -14411.212299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008090 eV
added-field ion interaction -10.684431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10082E+01 rms(broyden)= 0.10073E+01
rms(prec ) = 0.11857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
12.2717 3.3008 3.3008 1.7979 1.6203 1.6203 1.0504 1.0504 0.8502 0.8502
0.8023 0.8023 0.6780 0.6780 0.5714 0.5714 0.4791 0.4791 0.3903 0.3903
0.4094 0.2376 0.2376 0.2707 0.2707 0.1262 0.3301 0.2995 0.2536 0.2536
0.2536 0.2365 0.2272 0.1849 0.1875 0.1948 0.2057 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95974990
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403066.41405695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81811139
PAW double counting = 62159.93718408 -60538.73966474
entropy T*S EENTRO = 0.00690232
eigenvalues EBANDS = -2225.01308981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75472127 eV
energy without entropy = -410.76162359 energy(sigma->0) = -410.75702204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16998
total energy-change (2. order) :-0.6330811E+00 (-0.4425717E-02)
number of electron 674.0000009 magnetization 5.4511764
augmentation part 199.9833886 magnetization 5.0339457
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.611115 electrons x Angstroem
Tr[quadrupol] -14412.315532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010926 eV
added-field ion interaction -12.416516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97859E+00 rms(broyden)= 0.97857E+00
rms(prec ) = 0.11756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
13.0107 3.1212 3.1212 1.8369 1.7140 1.7140 0.8392 0.8392 1.0178 1.0178
0.7006 0.7006 0.7300 0.7300 0.6058 0.6058 0.5522 0.5522 0.5192 0.3901
0.3901 0.2370 0.2370 0.2716 0.2716 0.1262 0.3328 0.3097 0.2736 0.2736
0.2505 0.2505 0.2386 0.2275 0.1849 0.1875 0.1948 0.2097 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22482927
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403079.03910851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18806813
PAW double counting = 62149.29645973 -60528.51064435
entropy T*S EENTRO = 0.00545160
eigenvalues EBANDS = -2210.24300073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38780233 eV
energy without entropy = -411.39325393 energy(sigma->0) = -411.38961953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16673
total energy-change (2. order) :-0.3797725E+00 (-0.3225466E-02)
number of electron 674.0000009 magnetization 5.9227803
augmentation part 199.6337813 magnetization 4.6734985
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.663799 electrons x Angstroem
Tr[quadrupol] -14412.819732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012891 eV
added-field ion interaction -13.486937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.12514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
13.8328 3.1722 3.1722 1.9304 1.7667 1.7667 0.8497 0.8497 0.9408 0.9408
0.8307 0.8307 0.6684 0.6684 0.6657 0.6657 0.6444 0.5898 0.5898 0.3897
0.3897 0.2368 0.2368 0.2734 0.2734 0.3264 0.3264 0.1262 0.2705 0.2705
0.2470 0.2470 0.2346 0.2346 0.2257 0.1948 0.1849 0.1875 0.0653 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.15244334
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403084.86437145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87257002
PAW double counting = 62107.70312376 -60487.05734262
entropy T*S EENTRO = 0.01466656
eigenvalues EBANDS = -2203.27880697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76757483 eV
energy without entropy = -411.78224138 energy(sigma->0) = -411.77246368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16575
total energy-change (2. order) :-0.2471994E+00 (-0.2648549E-02)
number of electron 674.0000009 magnetization 4.7522169
augmentation part 199.7434618 magnetization 3.6667352
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.628368 electrons x Angstroem
Tr[quadrupol] -14412.044596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011551 eV
added-field ion interaction -12.767056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90862E+00 rms(broyden)= 0.90861E+00
rms(prec ) = 0.11061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
15.6794 3.2111 3.2111 1.9520 1.8891 1.8891 1.1172 1.1172 0.8433 0.8433
0.9463 0.9463 0.6755 0.6755 0.6448 0.6448 0.6382 0.6382 0.5005 0.3898
0.3898 0.3892 0.3892 0.2371 0.2371 0.2728 0.2728 0.3432 0.1262 0.2920
0.2752 0.2532 0.2532 0.2382 0.2277 0.2176 0.1948 0.1849 0.1875 0.0653
0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.87366410
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403066.75239668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39707433
PAW double counting = 62077.94491567 -60457.16383714
entropy T*S EENTRO = 0.00816038
eigenvalues EBANDS = -2222.01249744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01477425 eV
energy without entropy = -412.02293463 energy(sigma->0) = -412.01749438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17448
total energy-change (2. order) :-0.9315986E+00 (-0.5252369E-02)
number of electron 674.0000009 magnetization 3.9572588
augmentation part 200.0623716 magnetization 3.6518098
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.626382 electrons x Angstroem
Tr[quadrupol] -14411.830063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011478 eV
added-field ion interaction -12.726699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84750E+00 rms(broyden)= 0.84686E+00
rms(prec ) = 0.10606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
16.9859 3.1892 3.1892 1.9898 1.9898 1.9205 1.2268 1.2268 0.8519 0.8519
1.0056 1.0056 0.6778 0.6778 0.6356 0.6356 0.6476 0.6476 0.4585 0.4585
0.3899 0.3899 0.2370 0.2370 0.2729 0.2729 0.1262 0.3313 0.3313 0.2957
0.2866 0.2866 0.2505 0.2505 0.2392 0.2277 0.1948 0.1875 0.1849 0.2148
0.0653 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91409362
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403046.34302289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28856158
PAW double counting = 62047.08356790 -60426.32840367
entropy T*S EENTRO = 0.00568010
eigenvalues EBANDS = -2242.25699199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94637282 eV
energy without entropy = -412.95205292 energy(sigma->0) = -412.94826618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17150
total energy-change (2. order) :-0.6745878E+00 (-0.4500577E-02)
number of electron 674.0000009 magnetization 3.5936338
augmentation part 199.9229402 magnetization 3.0180444
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.658963 electrons x Angstroem
Tr[quadrupol] -14411.984464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012703 eV
added-field ion interaction -13.388665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81895E+00 rms(broyden)= 0.81881E+00
rms(prec ) = 0.10438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
18.4778 3.1631 3.1631 2.0827 2.0827 1.8257 1.3581 1.3581 1.0892 1.0892
0.8481 0.8481 0.6798 0.6798 0.7089 0.7089 0.6153 0.6153 0.4962 0.4962
0.3895 0.3895 0.4125 0.2370 0.2370 0.2731 0.2731 0.1262 0.3358 0.3358
0.3003 0.3003 0.2571 0.2571 0.2486 0.2394 0.2274 0.1948 0.1875 0.1849
0.2128 0.0653 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25090243
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -403032.91457435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41787390
PAW double counting = 61997.29938801 -60376.74937573
entropy T*S EENTRO = 0.00154584
eigenvalues EBANDS = -2254.61686330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62096066 eV
energy without entropy = -413.62250650 energy(sigma->0) = -413.62147594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16767
total energy-change (2. order) :-0.4845254E+00 (-0.3055036E-02)
number of electron 674.0000009 magnetization 2.4525271
augmentation part 200.1580322 magnetization 2.3049170
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.597568 electrons x Angstroem
Tr[quadrupol] -14410.598836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010447 eV
added-field ion interaction -13.924178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72785E+00 rms(broyden)= 0.72762E+00
rms(prec ) = 0.92449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
20.6630 3.0324 3.0324 2.2590 2.2590 1.8052 1.3594 1.3594 1.2009 1.2009
0.8470 0.8470 0.6812 0.6812 0.7290 0.7290 0.6273 0.6273 0.6264 0.5123
0.5123 0.3897 0.3897 0.2370 0.2370 0.2730 0.2730 0.1262 0.3422 0.3167
0.3167 0.0653 0.2837 0.2837 0.2558 0.2558 0.2344 0.2344 0.2269 0.1849
0.1875 0.1948 0.2084 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71764651
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402994.58888316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59412962
PAW double counting = 61975.18594879 -60354.73216024
entropy T*S EENTRO = 0.00205586
eigenvalues EBANDS = -2291.97436600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10548608 eV
energy without entropy = -414.10754194 energy(sigma->0) = -414.10617136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16027
total energy-change (2. order) :-0.3940323E+00 (-0.1925058E-02)
number of electron 674.0000009 magnetization 3.6430080
augmentation part 200.1891392 magnetization 3.6936696
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.581815 electrons x Angstroem
Tr[quadrupol] -14410.159940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009903 eV
added-field ion interaction -13.557115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69793E+00 rms(broyden)= 0.69792E+00
rms(prec ) = 0.89245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
18.7406 2.6769 2.6769 2.2050 2.2050 1.3916 0.8813 0.8813 1.0636 1.0636
0.7735 0.7735 0.5995 0.5995 0.2699 0.2699 0.5672 0.5672 0.5611 0.5611
0.4615 0.0659 0.2292 0.2292 0.3789 0.1253 0.3253 0.3253 0.2829 0.2829
0.2884 0.1678 0.1855 0.1855 0.1942 0.2401 0.2401 0.2104 0.2288 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.08525276
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402975.45354053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00588955
PAW double counting = 61950.03583286 -60329.68236707
entropy T*S EENTRO = 0.00171792
eigenvalues EBANDS = -2311.18244637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49951833 eV
energy without entropy = -414.50123625 energy(sigma->0) = -414.50009097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17566
total energy-change (2. order) :-0.2537032E+00 (-0.6866139E-02)
number of electron 674.0000009 magnetization 2.4172118
augmentation part 200.2358290 magnetization 2.1359489
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.382335 electrons x Angstroem
Tr[quadrupol] -14407.183846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004276 eV
added-field ion interaction -8.908946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57096E+00 rms(broyden)= 0.57096E+00
rms(prec ) = 0.70615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
20.1518 2.6425 2.6425 2.3460 2.3460 1.4043 0.8931 0.8931 1.0747 1.0747
0.6282 0.6282 0.6483 0.6483 0.6889 0.6889 0.2818 0.2818 0.5666 0.5666
0.5857 0.0663 0.2325 0.2325 0.3828 0.1188 0.3263 0.3263 0.2953 0.2953
0.2969 0.1678 0.2499 0.2499 0.1852 0.1912 0.1912 0.2041 0.2377 0.2285
0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.73904825
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402909.52225926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32945097
PAW double counting = 61947.45242288 -60327.24033427
entropy T*S EENTRO = 0.00318896
eigenvalues EBANDS = -2381.20488159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75322153 eV
energy without entropy = -414.75641049 energy(sigma->0) = -414.75428451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14634
total energy-change (2. order) :-0.2060214E+00 (-0.7472846E-03)
number of electron 674.0000009 magnetization 1.7014877
augmentation part 200.2540474 magnetization 1.6497387
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.387125 electrons x Angstroem
Tr[quadrupol] -14407.215471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004384 eV
added-field ion interaction -9.020558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55501E+00 rms(broyden)= 0.55501E+00
rms(prec ) = 0.69148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
20.7763 2.6529 2.6529 2.4117 2.4117 1.2988 0.8979 0.8979 1.0837 1.0837
0.9195 0.7591 0.7591 0.6154 0.6154 0.6360 0.5393 0.5393 0.2762 0.2762
0.5057 0.0659 0.3762 0.3762 0.2302 0.2302 0.1192 0.3671 0.3160 0.3160
0.2742 0.2742 0.2930 0.1675 0.2388 0.2388 0.2285 0.2312 0.2100 0.1825
0.1892 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62732870
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402906.50837901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09223671
PAW double counting = 61956.99480885 -60336.90061115
entropy T*S EENTRO = 0.00154496
eigenvalues EBANDS = -2383.95631449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95924290 eV
energy without entropy = -414.96078786 energy(sigma->0) = -414.95975789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12762
total energy-change (2. order) :-0.1307174E+00 (-0.3073041E-03)
number of electron 674.0000009 magnetization 1.3548859
augmentation part 200.2638566 magnetization 1.4346105
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.383990 electrons x Angstroem
Tr[quadrupol] -14407.040599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004314 eV
added-field ion interaction -8.947510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52811E+00 rms(broyden)= 0.52811E+00
rms(prec ) = 0.65825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
20.9278 2.7100 2.7100 2.4437 2.4437 0.8995 0.8995 1.0896 1.0896 1.1523
1.1523 0.7925 0.7925 0.5976 0.5976 0.3358 0.3358 0.6200 0.5273 0.5273
0.5037 0.4232 0.4232 0.0666 0.2423 0.2423 0.3774 0.0988 0.3176 0.3176
0.2787 0.2787 0.2940 0.1667 0.1883 0.1883 0.1833 0.1977 0.2455 0.2332
0.2332 0.2276 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70044756
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402901.18763124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91544078
PAW double counting = 61948.64397741 -60328.53544635
entropy T*S EENTRO = 0.00184201
eigenvalues EBANDS = -2389.31873303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08996032 eV
energy without entropy = -415.09180233 energy(sigma->0) = -415.09057432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12036
total energy-change (2. order) :-0.7566240E-01 (-0.2103521E-03)
number of electron 674.0000009 magnetization 1.3761580
augmentation part 200.2629149 magnetization 1.5158494
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.375502 electrons x Angstroem
Tr[quadrupol] -14406.740120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004125 eV
added-field ion interaction -8.749724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49450E+00 rms(broyden)= 0.49450E+00
rms(prec ) = 0.61600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
20.9634 2.7252 2.7252 2.4393 2.4393 1.2068 1.2068 1.3478 0.8304 0.8304
1.1036 0.9286 0.9286 0.6514 0.6514 0.5833 0.5833 0.5890 0.5890 0.5365
0.5365 0.3147 0.3147 0.0670 0.2489 0.2489 0.1048 0.3788 0.3187 0.3187
0.2989 0.2880 0.2880 0.1676 0.1837 0.1936 0.1936 0.2012 0.2544 0.2544
0.2428 0.2428 0.2287 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89842153
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402894.80692653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79139066
PAW double counting = 61933.26206604 -60313.05050908
entropy T*S EENTRO = 0.00222710
eigenvalues EBANDS = -2395.95243500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16562272 eV
energy without entropy = -415.16784983 energy(sigma->0) = -415.16636509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) :-0.2660277E-01 (-0.3555801E-03)
number of electron 674.0000009 magnetization 2.0649351
augmentation part 200.2585753 magnetization 2.1815054
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.360493 electrons x Angstroem
Tr[quadrupol] -14406.218943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003802 eV
added-field ion interaction -8.400001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44147E+00 rms(broyden)= 0.44147E+00
rms(prec ) = 0.54708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
15.1429 2.0263 2.0263 2.1901 2.1901 2.0665 1.4254 1.4254 1.0888 0.9029
0.9029 0.4594 0.4594 0.7123 0.7123 0.6092 0.5656 0.5656 0.4499 0.4499
0.4458 0.1462 0.1462 0.0618 0.3959 0.3199 0.3199 0.2946 0.2760 0.2760
0.1656 0.1711 0.1878 0.1878 0.1978 0.2198 0.2198 0.2482 0.2482 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24846824
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402885.26576102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69553775
PAW double counting = 61912.11188881 -60291.73086543
entropy T*S EENTRO = 0.00222891
eigenvalues EBANDS = -2405.94386529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19222549 eV
energy without entropy = -415.19445440 energy(sigma->0) = -415.19296846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15323
total energy-change (2. order) : 0.7273358E-01 (-0.9574736E-03)
number of electron 674.0000009 magnetization 2.3222294
augmentation part 200.2464106 magnetization 2.2580913
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.312840 electrons x Angstroem
Tr[quadrupol] -14405.089254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002863 eV
added-field ion interaction -7.289617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35067E+00 rms(broyden)= 0.35067E+00
rms(prec ) = 0.42399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
14.8228 2.6021 2.6021 2.4083 2.0070 2.0070 1.3803 1.3803 1.0692 0.4404
0.4404 0.8169 0.8169 0.8016 0.8016 0.6458 0.6458 0.5087 0.5087 0.4496
0.4496 0.4493 0.0619 0.1546 0.1546 0.3676 0.3157 0.1669 0.1676 0.1845
0.1845 0.2798 0.2798 0.2911 0.2804 0.1971 0.2195 0.2195 0.2463 0.2463
0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35979063
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402866.97486048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67247681
PAW double counting = 61892.36195701 -60271.72246842
entropy T*S EENTRO = 0.00193967
eigenvalues EBANDS = -2425.50846969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11949192 eV
energy without entropy = -415.12143159 energy(sigma->0) = -415.12013847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12912
total energy-change (2. order) :-0.1923079E-01 (-0.2738010E-03)
number of electron 674.0000009 magnetization 2.3712804
augmentation part 200.2447755 magnetization 2.2179479
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.288233 electrons x Angstroem
Tr[quadrupol] -14404.539054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002430 eV
added-field ion interaction -6.716224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31561E+00 rms(broyden)= 0.31561E+00
rms(prec ) = 0.37473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
15.1454 2.7997 2.7997 2.1737 2.1737 2.3493 1.2580 1.2580 1.2006 0.9250
0.9250 0.8301 0.8301 0.4327 0.4327 0.6561 0.6561 0.4526 0.4526 0.5024
0.5024 0.4901 0.0619 0.1609 0.1609 0.3989 0.3144 0.3060 0.2737 0.2737
0.2892 0.2892 0.1664 0.1722 0.1803 0.2039 0.2039 0.1973 0.2463 0.2193
0.2374 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93361682
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402857.58999339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62859273
PAW double counting = 61895.30817810 -60274.61149469
entropy T*S EENTRO = 0.00193631
eigenvalues EBANDS = -2435.49970112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13872271 eV
energy without entropy = -415.14065902 energy(sigma->0) = -415.13936815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12420
total energy-change (2. order) :-0.3728498E-01 (-0.2526480E-03)
number of electron 674.0000009 magnetization 1.5234557
augmentation part 200.2403934 magnetization 1.3263507
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.260827 electrons x Angstroem
Tr[quadrupol] -14404.150954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001990 eV
added-field ion interaction -6.077640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29969E+00 rms(broyden)= 0.29969E+00
rms(prec ) = 0.35957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
16.0215 3.1259 3.1259 2.4652 2.4652 1.8526 1.8526 1.2442 1.2442 0.4839
0.4839 0.8343 0.8343 0.8696 0.8696 0.7475 0.7475 0.5231 0.5231 0.5771
0.4504 0.4504 0.4680 0.0618 0.1516 0.1516 0.3512 0.1488 0.3116 0.3116
0.2832 0.2832 0.1664 0.2865 0.1893 0.1893 0.2023 0.2023 0.2544 0.2485
0.2185 0.2372 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57264036
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402851.91441554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60655440
PAW double counting = 61906.40091790 -60285.69974593
entropy T*S EENTRO = 0.00175293
eigenvalues EBANDS = -2441.83385436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17600769 eV
energy without entropy = -415.17776062 energy(sigma->0) = -415.17659200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14544
total energy-change (2. order) :-0.2675499E+00 (-0.8374262E-03)
number of electron 674.0000009 magnetization 0.8539885
augmentation part 200.2408962 magnetization 0.7647211
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.238339 electrons x Angstroem
Tr[quadrupol] -14403.629192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001662 eV
added-field ion interaction -4.131402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26158E+00 rms(broyden)= 0.26158E+00
rms(prec ) = 0.32085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
16.0353 3.2971 3.2971 2.5161 2.5161 1.9050 1.9050 1.2498 1.2498 0.4978
0.4978 0.7906 0.7906 0.8495 0.8495 0.7746 0.7746 0.6200 0.6200 0.5049
0.5049 0.4441 0.4441 0.4656 0.0623 0.1445 0.1445 0.3469 0.1437 0.3082
0.3082 0.2862 0.2823 0.2823 0.1663 0.1904 0.1904 0.1903 0.1958 0.2521
0.2288 0.2288 0.2380 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51920679
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.17139944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31613914
PAW double counting = 61897.17214867 -60276.40273025
entropy T*S EENTRO = 0.00132538
eigenvalues EBANDS = -2455.56839044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44355761 eV
energy without entropy = -415.44488299 energy(sigma->0) = -415.44399940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14248
total energy-change (2. order) :-0.2468347E+00 (-0.6147996E-03)
number of electron 674.0000009 magnetization 0.5931492
augmentation part 200.2408809 magnetization 0.6223786
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.239900 electrons x Angstroem
Tr[quadrupol] -14403.230410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction -3.442694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20377E+00 rms(broyden)= 0.20377E+00
rms(prec ) = 0.24353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
10.3313 3.2909 3.2909 2.3479 2.3479 2.0051 1.3068 1.3068 0.9360 0.9360
0.7884 0.7884 0.4585 0.4585 0.7209 0.7209 0.4781 0.4781 0.4880 0.4880
0.4543 0.0608 0.1418 0.1418 0.3721 0.3382 0.3186 0.1578 0.1663 0.1842
0.1842 0.2922 0.2722 0.2722 0.2039 0.2471 0.2471 0.2331 0.2331 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20789333
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402831.25517166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01115102
PAW double counting = 61876.28800413 -60255.37663262
entropy T*S EENTRO = 0.00146249
eigenvalues EBANDS = -2465.25724157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69039235 eV
energy without entropy = -415.69185484 energy(sigma->0) = -415.69087985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15556
total energy-change (2. order) :-0.4213932E+00 (-0.1196400E-02)
number of electron 674.0000009 magnetization 0.6197378
augmentation part 200.2303383 magnetization 0.6825731
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.223129 electrons x Angstroem
Tr[quadrupol] -14402.199591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction -4.533492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12169E+00 rms(broyden)= 0.12169E+00
rms(prec ) = 0.12923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
9.6591 5.5637 2.8197 2.3256 2.3256 1.8663 1.2708 1.2708 0.9729 0.9729
0.8466 0.8466 0.4336 0.4336 0.7179 0.7179 0.4756 0.4756 0.5006 0.5006
0.4526 0.4526 0.0604 0.1478 0.1478 0.3542 0.3271 0.3111 0.2871 0.2754
0.2754 0.1648 0.1648 0.1799 0.1987 0.1987 0.2118 0.2333 0.2333 0.2486
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11732231
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402814.61330714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52955224
PAW double counting = 61853.19949978 -60232.03306974
entropy T*S EENTRO = 0.00104436
eigenvalues EBANDS = -2481.00296989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11178555 eV
energy without entropy = -416.11282991 energy(sigma->0) = -416.11213367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14857
total energy-change (2. order) :-0.2535105E+00 (-0.7709297E-03)
number of electron 674.0000009 magnetization 0.6756489
augmentation part 200.2234204 magnetization 0.7071041
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.191693 electrons x Angstroem
Tr[quadrupol] -14401.170816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction -6.182513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10610E+00 rms(broyden)= 0.10610E+00
rms(prec ) = 0.11208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
9.4488 6.2168 2.3344 2.3344 2.6254 2.1250 1.2758 1.2758 0.8729 0.8729
0.9523 0.9523 0.4377 0.4377 0.7032 0.7032 0.6040 0.6040 0.4792 0.4792
0.4848 0.4848 0.0608 0.1441 0.1441 0.3808 0.3430 0.3181 0.1590 0.1661
0.1821 0.1821 0.3013 0.2727 0.2727 0.2739 0.2100 0.2100 0.2286 0.2286
0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46868253
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402798.91723116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24365464
PAW double counting = 61840.54998280 -60219.18879366
entropy T*S EENTRO = 0.00045790
eigenvalues EBANDS = -2495.21219158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36529600 eV
energy without entropy = -416.36575390 energy(sigma->0) = -416.36544863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.7665545E-01 (-0.2456703E-03)
number of electron 674.0000009 magnetization 0.1026935
augmentation part 200.2172008 magnetization 0.1106138
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.183438 electrons x Angstroem
Tr[quadrupol] -14400.920227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -7.010901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10110E+00 rms(broyden)= 0.10110E+00
rms(prec ) = 0.10743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0060
10.2272 6.0508 2.3313 2.3313 2.7247 2.3516 1.2779 1.2779 1.0128 1.0128
0.8852 0.8852 0.9818 0.4487 0.4487 0.7596 0.7596 0.6154 0.4859 0.4859
0.4898 0.4898 0.4714 0.0596 0.1379 0.1379 0.3520 0.3217 0.1587 0.1683
0.1738 0.1913 0.1913 0.3015 0.2897 0.2752 0.2752 0.2172 0.2172 0.2501
0.2501 0.2410 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64038576
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402795.54904821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17100556
PAW double counting = 61843.46316837 -60222.06810269
entropy T*S EENTRO = 0.00035101
eigenvalues EBANDS = -2497.78985378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44195145 eV
energy without entropy = -416.44230246 energy(sigma->0) = -416.44206845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) :-0.1505833E+00 (-0.6122519E-03)
number of electron 674.0000009 magnetization -0.3428073
augmentation part 200.2150638 magnetization -0.2240402
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209588 electrons x Angstroem
Tr[quadrupol] -14400.981744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -8.635670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93442E-01 rms(broyden)= 0.93442E-01
rms(prec ) = 0.10676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
9.8355 8.0418 2.7074 2.7074 2.3326 2.3326 1.3538 1.3538 1.2504 1.0140
1.0140 0.8683 0.8683 0.4524 0.4524 0.7677 0.7677 0.6543 0.4734 0.4734
0.5239 0.5056 0.5056 0.0600 0.1412 0.1412 0.3677 0.3406 0.3212 0.1572
0.1690 0.1690 0.1901 0.1901 0.2969 0.2746 0.2746 0.2793 0.2062 0.2140
0.2360 0.2398 0.2471 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01531584
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402797.06492244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01980907
PAW double counting = 61845.31752918 -60223.91721389
entropy T*S EENTRO = 0.00036075
eigenvalues EBANDS = -2494.65355577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59253472 eV
energy without entropy = -416.59289546 energy(sigma->0) = -416.59265496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13521
total energy-change (2. order) :-0.1384611E+00 (-0.6064894E-03)
number of electron 674.0000009 magnetization -0.4880803
augmentation part 200.2049515 magnetization -0.2977984
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229204 electrons x Angstroem
Tr[quadrupol] -14401.001708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001537 eV
added-field ion interaction -9.443921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86133E-01 rms(broyden)= 0.86133E-01
rms(prec ) = 0.10384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
8.0751 6.0166 2.5939 2.0660 2.0660 1.4777 1.4777 1.0255 1.0255 0.4164
0.4164 0.7070 0.7070 0.7829 0.7829 0.8020 0.6137 0.6137 0.4276 0.4276
0.3772 0.3772 0.0574 0.1458 0.1458 0.3947 0.1280 0.3577 0.3095 0.1687
0.1782 0.1898 0.2741 0.2741 0.2773 0.2141 0.2490 0.2490 0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20681253
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402798.43657706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90602866
PAW double counting = 61850.44467154 -60229.00499887
entropy T*S EENTRO = 0.00064981
eigenvalues EBANDS = -2492.53772496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73099582 eV
energy without entropy = -416.73164563 energy(sigma->0) = -416.73121242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.5061534E-01 (-0.1523944E-03)
number of electron 674.0000009 magnetization -0.3224099
augmentation part 200.1992874 magnetization -0.1200520
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.233880 electrons x Angstroem
Tr[quadrupol] -14400.910906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction -9.636570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94966E-01 rms(broyden)= 0.94966E-01
rms(prec ) = 0.11542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
9.2198 6.3556 2.0568 2.0568 2.1869 2.1869 1.4387 1.0019 1.0019 0.4059
0.4059 0.7372 0.7372 0.7758 0.7758 0.7798 0.6240 0.6240 0.5994 0.0582
0.1420 0.1420 0.4269 0.4269 0.4005 0.4005 0.1258 0.4058 0.1684 0.1776
0.1871 0.3185 0.3008 0.2147 0.2766 0.2766 0.2709 0.2368 0.2368 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01410086
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402797.92979464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86138517
PAW double counting = 61847.33066663 -60225.84292296
entropy T*S EENTRO = 0.00064823
eigenvalues EBANDS = -2492.90583700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78161116 eV
energy without entropy = -416.78225939 energy(sigma->0) = -416.78182724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12465
total energy-change (2. order) :-0.1100742E+00 (-0.2678390E-03)
number of electron 674.0000009 magnetization -0.3470672
augmentation part 200.1921598 magnetization -0.1942656
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.239391 electrons x Angstroem
Tr[quadrupol] -14400.846682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction -8.435161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10856E+00 rms(broyden)= 0.10856E+00
rms(prec ) = 0.13524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
10.0010 6.1989 2.9543 2.0485 2.0485 1.9619 1.3598 1.0074 1.0074 0.3728
0.3728 0.7610 0.7610 0.8951 0.8951 0.7808 0.7808 0.6111 0.6111 0.4624
0.4624 0.1377 0.1377 0.0587 0.4056 0.4056 0.4074 0.1372 0.3421 0.1680
0.1784 0.1870 0.3008 0.2097 0.2921 0.2717 0.2717 0.2666 0.2551 0.2361
0.2361 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.21543327
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402797.04984165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76340497
PAW double counting = 61847.03445754 -60225.48941576
entropy T*S EENTRO = 0.00021881
eigenvalues EBANDS = -2495.05608505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89168533 eV
energy without entropy = -416.89190414 energy(sigma->0) = -416.89175827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12271
total energy-change (2. order) :-0.1092879E+00 (-0.2346200E-03)
number of electron 674.0000009 magnetization -0.2571528
augmentation part 200.1898878 magnetization -0.1163097
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.263677 electrons x Angstroem
Tr[quadrupol] -14401.066657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002034 eV
added-field ion interaction -9.290898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10036E+00 rms(broyden)= 0.10036E+00
rms(prec ) = 0.12610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
9.7925 6.5353 3.3675 2.0059 2.0059 1.9429 1.1848 1.1848 1.0279 1.0279
1.0687 0.3950 0.3950 0.7222 0.7222 0.7797 0.7797 0.6086 0.6086 0.4777
0.4777 0.1653 0.1653 0.0589 0.4214 0.4214 0.1135 0.3719 0.3719 0.1679
0.1784 0.1869 0.3085 0.3085 0.2060 0.2795 0.2795 0.2248 0.2361 0.2443
0.2443 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35933889
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402802.10756433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66527718
PAW double counting = 61851.21500964 -60229.69829433
entropy T*S EENTRO = 0.00023409
eigenvalues EBANDS = -2489.12511687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00097319 eV
energy without entropy = -417.00120728 energy(sigma->0) = -417.00105122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10946
total energy-change (2. order) :-0.2544015E-01 (-0.4885893E-04)
number of electron 674.0000009 magnetization -0.2343562
augmentation part 200.1897337 magnetization -0.1204548
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.275869 electrons x Angstroem
Tr[quadrupol] -14401.246306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002226 eV
added-field ion interaction -9.720463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86508E-01 rms(broyden)= 0.86508E-01
rms(prec ) = 0.10811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
9.7420 6.5151 3.3874 2.1078 2.1078 1.8653 1.4411 1.4411 1.0061 1.0061
1.1448 0.4504 0.4504 0.7756 0.7756 0.6374 0.6374 0.5601 0.5601 0.5872
0.5872 0.4346 0.4346 0.0593 0.1680 0.1680 0.1077 0.3599 0.3599 0.3573
0.1708 0.1728 0.1728 0.1858 0.3033 0.2344 0.2374 0.2374 0.2481 0.2481
0.2833 0.2833 0.2713 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92958149
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402805.66901908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64191762
PAW double counting = 61852.74757684 -60231.26155224
entropy T*S EENTRO = 0.00011297
eigenvalues EBANDS = -2485.10517346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02641333 eV
energy without entropy = -417.02652630 energy(sigma->0) = -417.02645099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.1299794E-01 (-0.2530646E-04)
number of electron 674.0000009 magnetization -0.1537918
augmentation part 200.1914303 magnetization -0.0533178
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.284293 electrons x Angstroem
Tr[quadrupol] -14401.428230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002364 eV
added-field ion interaction -9.169099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76146E-01 rms(broyden)= 0.76146E-01
rms(prec ) = 0.94447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
9.2697 6.6435 2.7324 1.7046 1.7046 1.8967 1.4373 1.4373 1.3113 0.3796
0.3796 0.7420 0.7420 0.7687 0.7263 0.7263 0.6373 0.6373 0.5730 0.0580
0.1552 0.1552 0.4111 0.4111 0.1408 0.3800 0.1652 0.1676 0.1736 0.1999
0.3232 0.3232 0.3064 0.3064 0.2162 0.2760 0.2760 0.2662 0.2423 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48080767
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402807.97038008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62691111
PAW double counting = 61853.10599960 -60231.64901373
entropy T*S EENTRO = 0.00018114
eigenvalues EBANDS = -2483.32405953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03941128 eV
energy without entropy = -417.03959242 energy(sigma->0) = -417.03947166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) : 0.1071561E-01 (-0.1891253E-04)
number of electron 674.0000009 magnetization -0.0599405
augmentation part 200.1926018 magnetization 0.0234063
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.286417 electrons x Angstroem
Tr[quadrupol] -14401.495895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002400 eV
added-field ion interaction -9.237594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69975E-01 rms(broyden)= 0.69975E-01
rms(prec ) = 0.86244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
8.8967 6.6438 4.0549 2.1041 1.9442 1.9442 1.4716 1.4716 1.2905 0.3731
0.3731 0.7764 0.7764 0.8103 0.7216 0.7216 0.6856 0.6856 0.5799 0.0578
0.1348 0.1348 0.4164 0.3904 0.3904 0.3484 0.3484 0.1564 0.1727 0.1727
0.1738 0.1995 0.2170 0.2968 0.2968 0.2812 0.2812 0.2417 0.2576 0.2576
0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41227661
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402808.82639733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63214408
PAW double counting = 61852.08109818 -60230.63410585
entropy T*S EENTRO = 0.00018566
eigenvalues EBANDS = -2482.38403957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02869567 eV
energy without entropy = -417.02888133 energy(sigma->0) = -417.02875756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.1879755E-01 (-0.7217175E-04)
number of electron 674.0000009 magnetization 0.0074531
augmentation part 200.1927495 magnetization 0.0595270
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.300840 electrons x Angstroem
Tr[quadrupol] -14401.605669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002648 eV
added-field ion interaction -11.497933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51233E-01 rms(broyden)= 0.51233E-01
rms(prec ) = 0.63623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
7.3047 7.3047 6.3381 2.0362 1.9470 1.9470 1.5876 1.5876 1.2971 0.4097
0.4097 0.7614 0.7614 0.8061 0.7432 0.7432 0.7073 0.7073 0.6495 0.5032
0.0626 0.0760 0.1705 0.1705 0.3873 0.3873 0.3603 0.3603 0.3639 0.1669
0.1728 0.1774 0.1976 0.2996 0.2996 0.2232 0.2449 0.2449 0.2414 0.2750
0.2750 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15169014
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402812.81406110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61619297
PAW double counting = 61856.68589738 -60235.28480427
entropy T*S EENTRO = 0.00022497
eigenvalues EBANDS = -2476.09277585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04749321 eV
energy without entropy = -417.04771818 energy(sigma->0) = -417.04756820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.3295168E-02 (-0.4471258E-04)
number of electron 674.0000009 magnetization 0.0083027
augmentation part 200.1938529 magnetization 0.0375371
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.311556 electrons x Angstroem
Tr[quadrupol] -14401.750966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction -12.837058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31646E-01 rms(broyden)= 0.31645E-01
rms(prec ) = 0.38222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
7.8942 7.8942 6.5992 1.9232 1.9232 1.8967 1.7428 1.7428 1.3323 0.4175
0.4175 0.7381 0.7381 0.8809 0.7524 0.7227 0.7227 0.7131 0.7131 0.5563
0.0634 0.0748 0.1779 0.1779 0.3965 0.3965 0.3636 0.3636 0.3756 0.1678
0.1738 0.1738 0.3297 0.1956 0.2958 0.2958 0.2240 0.2441 0.2441 0.2403
0.2760 0.2760 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.81237352
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402816.15306149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61183261
PAW double counting = 61859.70815058 -60238.35186694
entropy T*S EENTRO = 0.00030059
eigenvalues EBANDS = -2471.36865979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05078838 eV
energy without entropy = -417.05108897 energy(sigma->0) = -417.05088858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.4254374E-02 (-0.4403074E-04)
number of electron 674.0000009 magnetization -0.0281861
augmentation part 200.1954534 magnetization -0.0049432
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.323933 electrons x Angstroem
Tr[quadrupol] -14401.820995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003070 eV
added-field ion interaction -16.246528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17139E-01 rms(broyden)= 0.17138E-01
rms(prec ) = 0.19769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
8.5373 8.5373 6.6363 1.8992 1.8992 2.0563 2.0563 1.5204 1.5204 1.0434
0.4320 0.4320 0.7275 0.7275 0.8653 0.7701 0.7386 0.7386 0.6323 0.6323
0.5581 0.4828 0.0524 0.1685 0.1685 0.0794 0.3844 0.3664 0.3664 0.3577
0.1669 0.1669 0.1790 0.1968 0.2044 0.2833 0.2833 0.2993 0.2993 0.2257
0.2399 0.2489 0.2647 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40267264
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402819.70925246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60443694
PAW double counting = 61862.16694978 -60240.85813739
entropy T*S EENTRO = 0.00043827
eigenvalues EBANDS = -2464.35229308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05504276 eV
energy without entropy = -417.05548103 energy(sigma->0) = -417.05518885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.2014383E-01 (-0.3122776E-04)
number of electron 674.0000009 magnetization -0.0099188
augmentation part 200.1957559 magnetization 0.0144582
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.335522 electrons x Angstroem
Tr[quadrupol] -14401.891188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction -17.828829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15399E-01 rms(broyden)= 0.15398E-01
rms(prec ) = 0.18445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
8.2925 4.1836 2.2269 1.6916 1.6916 1.4789 1.4789 1.3422 1.0431 1.0431
1.0500 1.0500 0.7544 0.7544 0.6083 0.6083 0.2203 0.2203 0.5803 0.5369
0.5369 0.0645 0.4338 0.1044 0.3684 0.3473 0.1655 0.1709 0.1776 0.1913
0.2177 0.2219 0.3105 0.3084 0.2876 0.2876 0.2472 0.2472 0.2853 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.82014862
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402822.13716645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57825788
PAW double counting = 61862.63993425 -60241.35220584
entropy T*S EENTRO = 0.00051904
eigenvalues EBANDS = -2460.31481663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07518659 eV
energy without entropy = -417.07570562 energy(sigma->0) = -417.07535960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) :-0.7406343E-02 (-0.1171520E-04)
number of electron 674.0000009 magnetization -0.0166668
augmentation part 200.1942887 magnetization 0.0015052
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.340229 electrons x Angstroem
Tr[quadrupol] -14401.897551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003386 eV
added-field ion interaction -18.078903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13316E-01 rms(broyden)= 0.13316E-01
rms(prec ) = 0.15828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
8.6850 4.4957 2.5850 1.7181 1.7181 1.3180 1.3180 1.4295 1.4295 1.1051
0.9221 0.9221 0.7952 0.7952 0.6469 0.6469 0.6734 0.2143 0.2143 0.0651
0.5457 0.4889 0.4889 0.1038 0.3679 0.3636 0.3636 0.1656 0.1688 0.1762
0.1808 0.2182 0.2182 0.3035 0.3035 0.2901 0.2901 0.2467 0.2467 0.2708
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.56998190
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402822.82445757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56876862
PAW double counting = 61862.54566856 -60241.25080924
entropy T*S EENTRO = 0.00049608
eigenvalues EBANDS = -2459.38238382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08259293 eV
energy without entropy = -417.08308901 energy(sigma->0) = -417.08275829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8927
total energy-change (2. order) :-0.6785961E-02 (-0.7409550E-05)
number of electron 674.0000009 magnetization -0.0189900
augmentation part 200.1936483 magnetization -0.0033205
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.344711 electrons x Angstroem
Tr[quadrupol] -14401.915500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003476 eV
added-field ion interaction -18.317113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12388E-01 rms(broyden)= 0.12388E-01
rms(prec ) = 0.14648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
8.9830 4.7484 2.7649 1.5866 1.5866 1.7496 1.7496 1.4618 1.4618 1.1309
0.8353 0.8353 0.8182 0.8182 0.7509 0.6760 0.6760 0.2085 0.2085 0.5639
0.5001 0.5001 0.0807 0.0807 0.3988 0.3727 0.3426 0.3426 0.3034 0.3034
0.2885 0.2885 0.2749 0.2732 0.2197 0.2197 0.2481 0.2445 0.1656 0.1798
0.1715 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.33168122
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402823.46449523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55781654
PAW double counting = 61862.64221140 -60241.34911384
entropy T*S EENTRO = 0.00048156
eigenvalues EBANDS = -2458.49810309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08937889 eV
energy without entropy = -417.08986045 energy(sigma->0) = -417.08953941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8256
total energy-change (2. order) :-0.4412205E-02 (-0.4777224E-05)
number of electron 674.0000009 magnetization -0.0412689
augmentation part 200.1924252 magnetization -0.0276624
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.349249 electrons x Angstroem
Tr[quadrupol] -14401.942195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003568 eV
added-field ion interaction -18.558217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11367E-01 rms(broyden)= 0.11367E-01
rms(prec ) = 0.13496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
9.4995 4.7518 3.0500 1.6728 1.6728 1.7361 1.7361 1.5188 1.5188 1.1322
0.8339 0.8339 0.9318 0.8045 0.8045 0.6764 0.6764 0.2095 0.2095 0.6342
0.0801 0.0801 0.5630 0.4819 0.4819 0.3921 0.3643 0.1656 0.1686 0.1743
0.1793 0.2185 0.2185 0.3037 0.3037 0.3183 0.3183 0.2994 0.2994 0.2451
0.2451 0.2707 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.09048540
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402824.40298214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55166522
PAW double counting = 61863.02766147 -60241.73426006
entropy T*S EENTRO = 0.00047654
eigenvalues EBANDS = -2457.31698008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09379110 eV
energy without entropy = -417.09426764 energy(sigma->0) = -417.09394994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8344
total energy-change (2. order) :-0.3841294E-02 (-0.6553803E-05)
number of electron 674.0000009 magnetization -0.0478969
augmentation part 200.1911819 magnetization -0.0320552
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.357208 electrons x Angstroem
Tr[quadrupol] -14401.494911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003733 eV
added-field ion interaction -28.573087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E-01 rms(broyden)= 0.10606E-01
rms(prec ) = 0.12406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
9.7404 4.8544 3.4238 1.9405 1.6234 1.6234 1.7160 1.7160 1.2420 1.2420
0.8607 0.8607 1.0096 0.8513 0.8513 0.7035 0.6565 0.6565 0.1966 0.1966
0.0795 0.0795 0.5922 0.4959 0.4959 0.4709 0.3612 0.3612 0.3639 0.1655
0.1788 0.1697 0.1726 0.2202 0.2202 0.2979 0.2979 0.3114 0.2999 0.2999
0.2763 0.2708 0.2469 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.07545124
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402825.56189711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54550285
PAW double counting = 61862.82409895 -60241.52869862
entropy T*S EENTRO = 0.00046427
eigenvalues EBANDS = -2446.14269650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09763239 eV
energy without entropy = -417.09809666 energy(sigma->0) = -417.09778715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7665
total energy-change (2. order) :-0.1865545E-02 (-0.3827001E-05)
number of electron 674.0000009 magnetization 0.0130324
augmentation part 200.1903237 magnetization 0.0285770
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.361876 electrons x Angstroem
Tr[quadrupol] -14401.302038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003831 eV
added-field ion interaction -33.265288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98935E-02 rms(broyden)= 0.98934E-02
rms(prec ) = 0.11590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
6.7208 3.7831 3.1884 1.8149 1.8149 1.6652 1.5369 1.2926 1.2926 1.1596
1.0192 0.8531 0.8150 0.8150 0.6871 0.6699 0.5531 0.5531 0.5341 0.1078
0.1078 0.1152 0.4418 0.1700 0.1700 0.1776 0.1776 0.3959 0.3816 0.3551
0.3551 0.2264 0.2435 0.2514 0.2514 0.3135 0.3006 0.2979 0.2660 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.38315161
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402826.51145114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54248444
PAW double counting = 61862.63947282 -60241.34322782
entropy T*S EENTRO = 0.00047227
eigenvalues EBANDS = -2440.50054266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09949794 eV
energy without entropy = -417.09997021 energy(sigma->0) = -417.09965536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.2789117E-02 (-0.3443793E-04)
number of electron 674.0000009 magnetization 0.0100794
augmentation part 200.1860024 magnetization 0.0097585
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.369921 electrons x Angstroem
Tr[quadrupol] -14401.412963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004003 eV
added-field ion interaction -32.901088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88122E-02 rms(broyden)= 0.88117E-02
rms(prec ) = 0.10822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
7.0701 3.8609 3.2660 1.8352 1.8352 1.6795 1.5153 1.2979 1.2979 1.1728
1.0414 0.8724 0.8217 0.8217 0.6936 0.6936 0.5437 0.5437 0.5528 0.4759
0.0774 0.4223 0.1320 0.1320 0.3949 0.1699 0.1699 0.1762 0.1762 0.3578
0.3578 0.3254 0.2150 0.3111 0.2979 0.2481 0.2481 0.2460 0.2748 0.2652
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.74717998
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402829.49157227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54100278
PAW double counting = 61863.77925554 -60242.47825826
entropy T*S EENTRO = 0.00043907
eigenvalues EBANDS = -2437.89047643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10228705 eV
energy without entropy = -417.10272613 energy(sigma->0) = -417.10243341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8281
total energy-change (2. order) :-0.3619475E-04 (-0.5897886E-05)
number of electron 674.0000009 magnetization 0.0105300
augmentation part 200.1859154 magnetization 0.0074957
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.374617 electrons x Angstroem
Tr[quadrupol] -14401.481219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004106 eV
added-field ion interaction -32.201060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70322E-02 rms(broyden)= 0.70320E-02
rms(prec ) = 0.83919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
7.2271 3.9007 3.2380 1.9166 1.9166 1.6969 1.5271 1.3918 1.3918 1.2097
1.0596 0.8798 0.8543 0.8543 0.8094 0.6896 0.6872 0.5280 0.5280 0.5296
0.4507 0.0775 0.4180 0.1163 0.3837 0.1529 0.1741 0.1741 0.1710 0.1710
0.3597 0.2128 0.3391 0.3216 0.3146 0.2978 0.2418 0.2484 0.2484 0.2602
0.2661 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.44710509
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402830.03145941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53849684
PAW double counting = 61863.31056827 -60242.01007312
entropy T*S EENTRO = 0.00046457
eigenvalues EBANDS = -2438.04756803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10232325 eV
energy without entropy = -417.10278781 energy(sigma->0) = -417.10247810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7613
total energy-change (2. order) :-0.2045971E-03 (-0.4301082E-05)
number of electron 674.0000009 magnetization 0.0096819
augmentation part 200.1850755 magnetization 0.0054404
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.379664 electrons x Angstroem
Tr[quadrupol] -14401.559546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004217 eV
added-field ion interaction -31.502090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62605E-02 rms(broyden)= 0.62603E-02
rms(prec ) = 0.72447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
7.3219 3.8464 3.2365 2.1165 1.7574 1.7574 1.5245 1.5245 1.5194 1.2109
1.0608 0.9707 0.8775 0.8406 0.8406 0.7896 0.6725 0.0497 0.5716 0.5462
0.5024 0.5024 0.4805 0.1150 0.4064 0.1569 0.1738 0.1738 0.1711 0.1711
0.3595 0.3392 0.3392 0.2084 0.3137 0.3028 0.2484 0.2484 0.2446 0.2793
0.2607 0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.14596429
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402831.07154763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53605506
PAW double counting = 61862.93720048 -60241.63685743
entropy T*S EENTRO = 0.00044498
eigenvalues EBANDS = -2437.70393015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10252785 eV
energy without entropy = -417.10297283 energy(sigma->0) = -417.10267617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7828
total energy-change (2. order) : 0.9593835E-04 (-0.4419429E-05)
number of electron 674.0000009 magnetization 0.0109109
augmentation part 200.1843644 magnetization 0.0064573
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.383912 electrons x Angstroem
Tr[quadrupol] -14401.647583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004312 eV
added-field ion interaction -30.709152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55170E-02 rms(broyden)= 0.55168E-02
rms(prec ) = 0.63684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
7.4022 3.8221 3.3405 2.5347 1.6984 1.6984 1.5913 1.5913 1.4912 1.1824
1.1824 1.0444 0.9134 0.8555 0.8555 0.8074 0.6694 0.6694 0.0548 0.5444
0.5012 0.5012 0.4934 0.1238 0.4237 0.3981 0.1511 0.1739 0.1739 0.1705
0.1705 0.2083 0.3518 0.3518 0.3287 0.3058 0.3058 0.2459 0.2459 0.2445
0.2845 0.2729 0.2589 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.93880750
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402832.14677745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53457147
PAW double counting = 61862.72475368 -60241.42546380
entropy T*S EENTRO = 0.00044575
eigenvalues EBANDS = -2437.41891160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10243191 eV
energy without entropy = -417.10287766 energy(sigma->0) = -417.10258049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6729
total energy-change (2. order) : 0.2036616E-03 (-0.1517646E-05)
number of electron 674.0000009 magnetization 0.0121350
augmentation part 200.1837993 magnetization 0.0073483
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.386618 electrons x Angstroem
Tr[quadrupol] -14401.789531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004373 eV
added-field ion interaction -28.618516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49837E-02 rms(broyden)= 0.49835E-02
rms(prec ) = 0.57074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
5.1637 3.1948 2.8421 1.6957 1.6957 1.6340 1.6340 1.3666 1.2897 1.1574
1.0706 0.9391 0.8254 0.8254 0.7547 0.7364 0.6552 0.0603 0.5890 0.5066
0.4913 0.4913 0.1456 0.1731 0.1731 0.1816 0.3754 0.3754 0.2237 0.3269
0.3178 0.3178 0.2409 0.2988 0.2947 0.2800 0.2523 0.2652 0.2652 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.02938167
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402832.92821976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53391444
PAW double counting = 61862.55129862 -60241.25227986
entropy T*S EENTRO = 0.00044576
eigenvalues EBANDS = -2438.72691165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10222825 eV
energy without entropy = -417.10267401 energy(sigma->0) = -417.10237683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13052
total energy-change (2. order) : 0.7021138E-02 (-0.8704750E-04)
number of electron 674.0000009 magnetization 0.0186754
augmentation part 200.1792285 magnetization 0.0151672
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.407332 electrons x Angstroem
Tr[quadrupol] -14402.339910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004854 eV
added-field ion interaction -22.859922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21961E-02 rms(broyden)= 0.21913E-02
rms(prec ) = 0.23001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8567
5.1590 3.2146 2.8569 1.7803 1.7803 1.6126 1.6126 1.3919 1.3108 1.1677
1.0703 0.9775 0.8443 0.8443 0.7412 0.7412 0.6934 0.0560 0.5859 0.5029
0.5029 0.4995 0.4253 0.1456 0.1728 0.1728 0.1817 0.3778 0.3684 0.2233
0.3222 0.3178 0.3178 0.2414 0.2985 0.2916 0.2799 0.2520 0.2654 0.2654
0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78749509
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402838.81254206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53499138
PAW double counting = 61861.23690419 -60239.93821272
entropy T*S EENTRO = 0.00042442
eigenvalues EBANDS = -2438.59440995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09520711 eV
energy without entropy = -417.09563153 energy(sigma->0) = -417.09534858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.1911960E-02 (-0.1591035E-05)
number of electron 674.0000009 magnetization 0.0093846
augmentation part 200.1795825 magnetization 0.0042295
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.405818 electrons x Angstroem
Tr[quadrupol] -14402.510414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004818 eV
added-field ion interaction -19.142564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18341E-02 rms(broyden)= 0.18337E-02
rms(prec ) = 0.20649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8726
5.0831 3.1696 3.1696 2.4033 1.6477 1.6477 1.5038 1.4678 1.4678 1.1686
1.0544 1.0544 0.8724 0.8205 0.7782 0.7782 0.7314 0.0596 0.6191 0.5866
0.4972 0.4972 0.4994 0.1463 0.1726 0.1738 0.1815 0.3809 0.3733 0.2188
0.2424 0.2424 0.3324 0.2607 0.2698 0.2698 0.2825 0.2888 0.2888 0.3139
0.3139 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50488919
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402838.34859842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53318038
PAW double counting = 61861.26118901 -60239.96106314
entropy T*S EENTRO = 0.00043879
eigenvalues EBANDS = -2442.77729741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09711907 eV
energy without entropy = -417.09755786 energy(sigma->0) = -417.09726533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7789
total energy-change (2. order) :-0.2164928E-02 (-0.4240193E-05)
number of electron 674.0000009 magnetization 0.0026288
augmentation part 200.1792264 magnetization -0.0010970
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.408614 electrons x Angstroem
Tr[quadrupol] -14402.724195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004885 eV
added-field ion interaction -15.617013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17151E-02 rms(broyden)= 0.17147E-02
rms(prec ) = 0.20970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
5.2842 3.5910 3.5338 2.5393 1.6692 1.6692 1.5572 1.5572 1.4515 1.1922
1.0791 1.0635 0.8749 0.8168 0.8168 0.7828 0.7395 0.6379 0.0614 0.5872
0.5068 0.5068 0.5028 0.1458 0.1727 0.1727 0.1809 0.4003 0.3753 0.3723
0.2196 0.3350 0.3256 0.2361 0.2439 0.3123 0.3099 0.2903 0.2788 0.2788
0.2661 0.2661 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.03037357
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402838.89277541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53046647
PAW double counting = 61861.22611052 -60239.92489077
entropy T*S EENTRO = 0.00044414
eigenvalues EBANDS = -2445.75915505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09928400 eV
energy without entropy = -417.09972814 energy(sigma->0) = -417.09943204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.1245744E-02 (-0.2291996E-05)
number of electron 674.0000009 magnetization -0.0026888
augmentation part 200.1794685 magnetization -0.0036363
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.408437 electrons x Angstroem
Tr[quadrupol] -14402.862955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction -13.172997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11366E-02 rms(broyden)= 0.11361E-02
rms(prec ) = 0.13011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
5.2316 5.2316 3.3687 2.5565 1.6382 1.6382 1.6579 1.6579 1.4361 1.2281
1.0783 1.0783 0.9151 0.8594 0.8594 0.7582 0.7582 0.7421 0.0600 0.6151
0.5876 0.5018 0.5018 0.4985 0.1448 0.1721 0.1749 0.1749 0.2018 0.3836
0.3682 0.2204 0.3423 0.3327 0.3327 0.2460 0.2460 0.2602 0.2666 0.2773
0.2773 0.2885 0.3068 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47439353
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402839.03322720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53015529
PAW double counting = 61861.33050079 -60240.02943345
entropy T*S EENTRO = 0.00043287
eigenvalues EBANDS = -2448.06349411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10052974 eV
energy without entropy = -417.10096261 energy(sigma->0) = -417.10067403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7340
total energy-change (2. order) :-0.1003719E-02 (-0.2363050E-05)
number of electron 674.0000009 magnetization -0.0034319
augmentation part 200.1793539 magnetization -0.0035603
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.409903 electrons x Angstroem
Tr[quadrupol] -14402.947738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004915 eV
added-field ion interaction -11.997307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88097E-03 rms(broyden)= 0.88036E-03
rms(prec ) = 0.95502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
5.9136 3.1398 3.1398 1.8198 1.8198 1.4319 1.4319 1.2724 1.2724 1.1321
0.9146 0.9146 0.8639 0.8639 0.8028 0.8028 0.0589 0.6649 0.6649 0.5580
0.5229 0.5229 0.4167 0.1724 0.1770 0.1804 0.1962 0.3849 0.3712 0.2321
0.3366 0.3240 0.3240 0.2505 0.2559 0.2647 0.2791 0.2865 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65004844
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402839.45899329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52881825
PAW double counting = 61861.18434053 -60239.88246284
entropy T*S EENTRO = 0.00043949
eigenvalues EBANDS = -2448.81386658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10153346 eV
energy without entropy = -417.10197295 energy(sigma->0) = -417.10167996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.5588625E-03 (-0.1452305E-05)
number of electron 674.0000009 magnetization -0.0066255
augmentation part 200.1791585 magnetization -0.0070578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.410939 electrons x Angstroem
Tr[quadrupol] -14402.960209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction -12.027607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72140E-03 rms(broyden)= 0.72065E-03
rms(prec ) = 0.78314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
6.7957 3.2009 3.2009 1.7972 1.7972 1.4748 1.4320 1.4320 1.2497 1.2497
0.9520 0.9520 0.8527 0.8527 0.8178 0.8178 0.0591 0.6676 0.6676 0.5495
0.5254 0.5254 0.4811 0.3893 0.1726 0.1769 0.1804 0.1937 0.3713 0.2266
0.3364 0.3271 0.3271 0.2488 0.2555 0.2660 0.3099 0.2773 0.3009 0.2878
0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.61972339
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402839.71083625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52780043
PAW double counting = 61861.12887073 -60239.82641745
entropy T*S EENTRO = 0.00044087
eigenvalues EBANDS = -2448.53181658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10209232 eV
energy without entropy = -417.10253319 energy(sigma->0) = -417.10223928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.2723700E-03 (-0.6441420E-06)
number of electron 674.0000009 magnetization -0.0059917
augmentation part 200.1791200 magnetization -0.0056696
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411217 electrons x Angstroem
Tr[quadrupol] -14402.968265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004947 eV
added-field ion interaction -12.035753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46102E-03 rms(broyden)= 0.45991E-03
rms(prec ) = 0.50662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
7.4981 3.2229 3.2229 1.8070 1.7888 1.7888 1.4709 1.4709 1.2534 1.2534
1.0050 0.9377 0.8551 0.8551 0.8115 0.8115 0.0592 0.7212 0.6624 0.6624
0.5556 0.5158 0.5158 0.1714 0.1752 0.1826 0.1894 0.3919 0.2100 0.3758
0.3641 0.2418 0.3348 0.3256 0.3256 0.2555 0.2650 0.2650 0.2786 0.2872
0.3036 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.61157081
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402839.85411095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52761852
PAW double counting = 61861.07733400 -60239.77460930
entropy T*S EENTRO = 0.00043949
eigenvalues EBANDS = -2448.38074980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10236469 eV
energy without entropy = -417.10280418 energy(sigma->0) = -417.10251119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5577
total energy-change (2. order) :-0.2535854E-03 (-0.6165208E-06)
number of electron 674.0000009 magnetization -0.0037347
augmentation part 200.1790711 magnetization -0.0034522
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411261 electrons x Angstroem
Tr[quadrupol] -14402.972956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004948 eV
added-field ion interaction -12.037054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30785E-03 rms(broyden)= 0.30621E-03
rms(prec ) = 0.33120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
7.9706 3.2246 3.2246 2.0922 1.7610 1.7610 1.7609 1.4330 1.2735 1.2735
1.0587 0.9193 0.9193 0.8741 0.8391 0.8008 0.8008 0.0574 0.6633 0.6633
0.5481 0.5481 0.5341 0.4330 0.1713 0.1751 0.1831 0.1837 0.3936 0.2099
0.3712 0.2409 0.3503 0.3319 0.3243 0.3243 0.2550 0.2640 0.2640 0.3004
0.3004 0.2868 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.61026907
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402839.94425505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52759324
PAW double counting = 61861.06835121 -60239.76546252
entropy T*S EENTRO = 0.00043942
eigenvalues EBANDS = -2448.28969618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10261828 eV
energy without entropy = -417.10305769 energy(sigma->0) = -417.10276475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.1722298E-03 (-0.3450597E-06)
number of electron 674.0000009 magnetization -0.0032628
augmentation part 200.1790417 magnetization -0.0031395
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411323 electrons x Angstroem
Tr[quadrupol] -14402.976054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004950 eV
added-field ion interaction -12.038869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48157E-03 rms(broyden)= 0.48051E-03
rms(prec ) = 0.65132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
8.7996 3.2168 3.2168 2.4608 1.8427 1.7471 1.7471 1.4453 1.2727 1.2727
1.0458 0.9549 0.9549 0.8439 0.8439 0.8440 0.8440 0.0429 0.6593 0.6593
0.6341 0.5702 0.5203 0.5203 0.3986 0.1718 0.1832 0.1776 0.1790 0.2101
0.3712 0.3647 0.2420 0.3349 0.3275 0.3275 0.2546 0.2641 0.2641 0.3154
0.2786 0.2861 0.2995 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60845280
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.01287768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52767879
PAW double counting = 61861.07096991 -60239.76827269
entropy T*S EENTRO = 0.00043777
eigenvalues EBANDS = -2448.21932195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10279051 eV
energy without entropy = -417.10322828 energy(sigma->0) = -417.10293643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4269
total energy-change (2. order) :-0.7648817E-04 (-0.1873321E-06)
number of electron 674.0000009 magnetization -0.0025155
augmentation part 200.1790352 magnetization -0.0023048
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411361 electrons x Angstroem
Tr[quadrupol] -14402.979750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004950 eV
added-field ion interaction -12.039981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26955E-03 rms(broyden)= 0.26769E-03
rms(prec ) = 0.36594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
9.2838 3.2929 2.9076 2.5327 1.8411 1.5488 1.5488 1.3260 1.1902 0.9647
0.9647 0.8981 0.8981 0.8870 0.8166 0.6498 0.0474 0.5768 0.5567 0.5411
0.4601 0.4601 0.1775 0.1775 0.1843 0.1906 0.2115 0.3876 0.3732 0.3655
0.3443 0.2575 0.2626 0.2626 0.2740 0.2869 0.2998 0.3101 0.3241 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60733907
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.08439142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52771586
PAW double counting = 61861.05222325 -60239.74966062
entropy T*S EENTRO = 0.00043829
eigenvalues EBANDS = -2448.14667394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10286699 eV
energy without entropy = -417.10330528 energy(sigma->0) = -417.10301309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3913
total energy-change (2. order) :-0.4350761E-04 (-0.1224878E-06)
number of electron 674.0000009 magnetization -0.0017266
augmentation part 200.1790526 magnetization -0.0015571
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411328 electrons x Angstroem
Tr[quadrupol] -14402.981286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004950 eV
added-field ion interaction -12.039019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13040E-03 rms(broyden)= 0.12652E-03
rms(prec ) = 0.15136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
9.3233 3.3046 3.3046 2.5184 1.8214 1.7030 1.4744 1.4744 1.1938 0.9774
0.9774 0.9280 0.9280 0.8864 0.8446 0.6575 0.0563 0.6108 0.5621 0.5621
0.4928 0.4928 0.1774 0.1774 0.1824 0.1903 0.2115 0.3871 0.3742 0.3723
0.3576 0.2570 0.2630 0.2630 0.2734 0.3448 0.2854 0.3017 0.3088 0.3214
0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60830245
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.11188888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52765406
PAW double counting = 61861.03817324 -60239.73570282
entropy T*S EENTRO = 0.00043957
eigenvalues EBANDS = -2448.12003068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10291050 eV
energy without entropy = -417.10335008 energy(sigma->0) = -417.10305703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.2995467E-04 (-0.7035744E-07)
number of electron 674.0000009 magnetization -0.0011947
augmentation part 200.1790612 magnetization -0.0011367
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411301 electrons x Angstroem
Tr[quadrupol] -14402.981515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004949 eV
added-field ion interaction -12.038219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87167E-04 rms(broyden)= 0.81261E-04
rms(prec ) = 0.95834E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
9.3495 3.5246 3.3592 2.5408 1.8755 1.6874 1.5451 1.5451 1.2011 1.1548
0.9331 0.9331 0.8893 0.8893 0.8748 0.7445 0.6769 0.0568 0.6138 0.5372
0.5372 0.4691 0.4691 0.4004 0.1771 0.1771 0.1812 0.1894 0.2115 0.3732
0.3701 0.3481 0.3459 0.2570 0.2629 0.2629 0.2730 0.2843 0.2998 0.3077
0.3221 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60910249
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.11713169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52755828
PAW double counting = 61861.03744290 -60239.73501885
entropy T*S EENTRO = 0.00043997
eigenvalues EBANDS = -2448.11547610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10294046 eV
energy without entropy = -417.10338043 energy(sigma->0) = -417.10308711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3485
total energy-change (2. order) :-0.2362129E-04 (-0.6180468E-07)
number of electron 674.0000009 magnetization -0.0006073
augmentation part 200.1790689 magnetization -0.0005510
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.411171 electrons x Angstroem
Tr[quadrupol] -14403.479639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004946 eV
added-field ion interaction -2.220214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14275E-03 rms(broyden)= 0.13922E-03
rms(prec ) = 0.19261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
9.3499 4.1368 3.3128 2.5484 2.0833 1.7981 1.5901 1.5901 1.2447 1.1671
0.9786 0.9786 0.9056 0.9056 0.8780 0.8402 0.0477 0.6586 0.6287 0.5403
0.5403 0.5496 0.4727 0.4245 0.1772 0.1772 0.1807 0.1893 0.2117 0.3935
0.3725 0.3614 0.2623 0.2594 0.2597 0.2734 0.2844 0.2975 0.3010 0.3472
0.3335 0.3225 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42711122
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.12725715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52748277
PAW double counting = 61861.03928038 -60239.73684109
entropy T*S EENTRO = 0.00043992
eigenvalues EBANDS = -2457.92332266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10296408 eV
energy without entropy = -417.10340400 energy(sigma->0) = -417.10311072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3217
total energy-change (2. order) :-0.1762923E-04 (-0.4440908E-07)
number of electron 674.0000009 magnetization -0.0004423
augmentation part 200.1790744 magnetization -0.0004248
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.411261 electrons x Angstroem
Tr[quadrupol] -14403.666327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004948 eV
added-field ion interaction 1.460430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73257E-04 rms(broyden)= 0.66114E-04
rms(prec ) = 0.90634E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
9.3470 4.7896 3.3016 2.5992 2.2689 1.8565 1.5951 1.5951 1.2314 1.2314
0.9817 0.9817 0.9417 0.9181 0.9181 0.8794 0.0421 0.6431 0.6431 0.5881
0.5562 0.5260 0.5260 0.4319 0.4319 0.1772 0.1772 0.1776 0.1900 0.2103
0.3905 0.3714 0.2559 0.2627 0.2627 0.2726 0.2841 0.2966 0.3020 0.3548
0.3487 0.3339 0.3225 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10775304
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.12192345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52741317
PAW double counting = 61861.05002159 -60239.74754047
entropy T*S EENTRO = 0.00043950
eigenvalues EBANDS = -2461.60928764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10298171 eV
energy without entropy = -417.10342121 energy(sigma->0) = -417.10312821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.7341318E-05 (-0.2322787E-07)
number of electron 674.0000009 magnetization -0.0004423
augmentation part 200.1790744 magnetization -0.0004248
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.411367 electrons x Angstroem
Tr[quadrupol] -14403.666598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004951 eV
added-field ion interaction 1.460807 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10812722
Ewald energy TEWEN = 352851.73950923
-Hartree energ DENC = -402840.12181109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52737503
PAW double counting = 61861.05861297 -60239.75609980
entropy T*S EENTRO = 0.00043953
eigenvalues EBANDS = -2461.60977546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10298905 eV
energy without entropy = -417.10342858 energy(sigma->0) = -417.10313556
--------------------------------------------------------------------------------------------------------
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 -73.7178 2 -73.7041 3 -73.7177 4 -73.7096 5 -73.7208
6 -73.7157 7 -73.7191 8 -73.7150 9 -73.7140 10 -73.7086
11 -73.7133 12 -73.7045 13 -73.7108 14 -73.6945 15 -73.7187
16 -73.7147 17 -74.2280 18 -74.2424 19 -74.2336 20 -74.2275
21 -74.2188 22 -74.2327 23 -74.2326 24 -74.2472 25 -74.2369
26 -74.2308 27 -74.2248 28 -74.2266 29 -74.2341 30 -74.2328
31 -74.2237 32 -74.2493 33 -74.2879 34 -74.2216 35 -74.2581
36 -74.2352 37 -74.2107 38 -74.2180 39 -74.2252 40 -74.2182
41 -74.2399 42 -74.2297 43 -74.2381 44 -74.2336 45 -74.2209
46 -74.2321 47 -74.2448 48 -74.2188 49 -73.9239 50 -73.6687
51 -73.7417 52 -73.6862 53 -73.7436 54 -73.7119 55 -73.7353
56 -73.7290 57 -73.7038 58 -73.7223 59 -73.7184 60 -73.7142
61 -73.7483 62 -73.7334 63 -73.7215 64 -73.7223 65 -40.9019
66 -40.2517 67 -39.6625 68 -39.8027 69 -77.4494 70 -76.1613
71 -77.2551 72 -77.4082 73 -95.4030
E-fermi : -0.0628 XC(G=0): -5.1392 alpha+bet : -5.3816
Fermi energy: -0.0628165977
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1132 1.00000
2 -21.9426 1.00000
3 -21.6958 1.00000
4 -20.6394 1.00000
5 -11.0508 1.00000
6 -9.6731 1.00000
7 -9.5308 1.00000
8 -8.5253 1.00000
9 -8.3054 1.00000
10 -7.8453 1.00000
11 -7.8366 1.00000
12 -7.8310 1.00000
13 -7.8257 1.00000
14 -7.8232 1.00000
15 -7.8185 1.00000
16 -7.6311 1.00000
17 -7.3664 1.00000
18 -7.2760 1.00000
19 -7.1947 1.00000
20 -7.1426 1.00000
21 -6.9193 1.00000
22 -6.9012 1.00000
23 -6.8970 1.00000
24 -6.8140 1.00000
25 -6.7577 1.00000
26 -6.7568 1.00000
27 -6.7534 1.00000
28 -6.7464 1.00000
29 -6.7364 1.00000
30 -6.7340 1.00000
31 -6.7306 1.00000
32 -6.7254 1.00000
33 -6.6089 1.00000
34 -6.2945 1.00000
35 -6.2921 1.00000
36 -6.2870 1.00000
37 -6.0144 1.00000
38 -5.9998 1.00000
39 -5.9979 1.00000
40 -5.9942 1.00000
41 -5.9892 1.00000
42 -5.9872 1.00000
43 -5.9865 1.00000
44 -5.9816 1.00000
45 -5.9780 1.00000
46 -5.9777 1.00000
47 -5.9766 1.00000
48 -5.9742 1.00000
49 -5.9728 1.00000
50 -5.9714 1.00000
51 -5.9667 1.00000
52 -5.8959 1.00000
53 -5.8837 1.00000
54 -5.8805 1.00000
55 -5.8299 1.00000
56 -5.8259 1.00000
57 -5.8231 1.00000
58 -5.8211 1.00000
59 -5.8182 1.00000
60 -5.8164 1.00000
61 -5.6568 1.00000
62 -5.6335 1.00000
63 -5.6315 1.00000
64 -5.6283 1.00000
65 -5.6240 1.00000
66 -5.6197 1.00000
67 -5.5122 1.00000
68 -5.5059 1.00000
69 -5.5032 1.00000
70 -5.4997 1.00000
71 -5.4978 1.00000
72 -5.4934 1.00000
73 -5.2035 1.00000
74 -5.1621 1.00000
75 -5.1544 1.00000
76 -5.1535 1.00000
77 -5.1525 1.00000
78 -5.1492 1.00000
79 -5.1121 1.00000
80 -5.0614 1.00000
81 -5.0583 1.00000
82 -5.0572 1.00000
83 -5.0082 1.00000
84 -4.9938 1.00000
85 -4.9899 1.00000
86 -4.9848 1.00000
87 -4.9802 1.00000
88 -4.9581 1.00000
89 -4.9527 1.00000
90 -4.9492 1.00000
91 -4.9478 1.00000
92 -4.9439 1.00000
93 -4.9398 1.00000
94 -4.8845 1.00000
95 -4.8023 1.00000
96 -4.6661 1.00000
97 -4.5539 1.00000
98 -4.5470 1.00000
99 -4.5383 1.00000
100 -4.5337 1.00000
101 -4.5256 1.00000
102 -4.5107 1.00000
103 -4.4962 1.00000
104 -4.4912 1.00000
105 -4.4880 1.00000
106 -4.4827 1.00000
107 -4.4819 1.00000
108 -4.4778 1.00000
109 -4.4753 1.00000
110 -4.4746 1.00000
111 -4.4701 1.00000
112 -4.4696 1.00000
113 -4.4593 1.00000
114 -4.4087 1.00000
115 -4.3508 1.00000
116 -4.3468 1.00000
117 -4.3446 1.00000
118 -4.3395 1.00000
119 -4.3340 1.00000
120 -4.3243 1.00000
121 -4.1091 1.00000
122 -4.0973 1.00000
123 -4.0710 1.00000
124 -4.0625 1.00000
125 -4.0537 1.00000
126 -4.0455 1.00000
127 -4.0428 1.00000
128 -4.0358 1.00000
129 -4.0325 1.00000
130 -4.0120 1.00000
131 -3.9669 1.00000
132 -3.9663 1.00000
133 -3.9609 1.00000
134 -3.9213 1.00000
135 -3.9076 1.00000
136 -3.8992 1.00000
137 -3.8970 1.00000
138 -3.8938 1.00000
139 -3.8842 1.00000
140 -3.8809 1.00000
141 -3.7753 1.00000
142 -3.7580 1.00000
143 -3.7548 1.00000
144 -3.7512 1.00000
145 -3.7451 1.00000
146 -3.7338 1.00000
147 -3.7319 1.00000
148 -3.7279 1.00000
149 -3.7192 1.00000
150 -3.6214 1.00000
151 -3.6198 1.00000
152 -3.5468 1.00000
153 -3.5240 1.00000
154 -3.5217 1.00000
155 -3.5168 1.00000
156 -3.5106 1.00000
157 -3.4978 1.00000
158 -3.4750 1.00000
159 -3.4334 1.00000
160 -3.4299 1.00000
161 -3.4253 1.00000
162 -3.2727 1.00000
163 -3.2713 1.00000
164 -3.2641 1.00000
165 -3.2629 1.00000
166 -3.2584 1.00000
167 -3.2458 1.00000
168 -3.1728 1.00000
169 -3.1646 1.00000
170 -3.1622 1.00000
171 -3.1555 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71776
E6 (eV) : -19.9425
E8 (eV) : -17.7752
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388549.27510387777.71796************ -415.19111 -41.69687 67.96730
Hartree398820.06567398198.08428************ -251.67798 -26.61461 95.51209
E(xc) -2990.56540 -2991.07538 -3010.37308 -0.56981 -0.04305 -0.12441
Local ************************805456.86459 643.00536 72.02746 -159.41734
n-local 307.25962 308.53522 244.48748 -0.99130 -0.65733 -0.95229
augment 3335.88814 3336.01726 3451.58993 0.87592 -0.42494 -0.61889
Kinetic 9845.77434 9852.61955 10186.69248 23.21497 -4.38360 -3.09709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68992 -39.63048 -26.67742 0.02385 0.01219 -0.02373
-------------------------------------------------------------------------------------
Total -66.68377 -65.27397 2.65564 -1.31011 -1.78076 -0.75436
in kB -34.54600 -33.81564 1.37577 -0.67871 -0.92253 -0.39080
external pressure = -22.33 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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00816 6.36905 0.02012 0.005906 0.002619 -0.011004
9.62371 8.76911 0.01229 0.004485 -0.004594 0.001170
8.24012 6.37014 0.02146 -0.003307 -0.004946 -0.030690
6.85158 8.76995 0.01909 -0.001298 0.003012 -0.018166
12.39551 3.96699 0.02263 0.000444 -0.000422 -0.008836
11.01189 1.56607 0.02842 -0.000161 -0.002495 -0.017939
9.62522 3.96789 0.02169 0.000627 -0.006798 -0.020882
2.69767 1.56956 0.02384 -0.002108 -0.003023 0.006093
15.16624 8.76927 0.02225 -0.004542 -0.003477 -0.019089
13.77792 6.36874 0.01738 0.002355 -0.000077 -0.013443
12.39442 8.76762 0.01861 0.000412 -0.002674 -0.005031
5.46572 6.36993 0.01700 -0.008835 -0.005783 -0.034128
8.23819 1.56438 0.02457 -0.004941 -0.007686 -0.013881
6.85325 3.96599 0.01767 -0.003665 -0.003177 -0.014235
5.46435 1.56604 0.02664 0.011000 0.001485 0.008418
4.07925 3.96542 0.02383 0.003343 0.001224 -0.006378
12.39428 7.16473 2.31551 0.011190 0.002402 -0.006753
11.01061 4.76459 2.31645 0.028816 -0.008033 -0.040243
9.62698 7.16677 2.31615 0.002695 0.005852 -0.038552
13.78267 4.76356 2.31588 0.004842 0.006596 -0.026822
11.01119 9.56486 2.31743 0.006471 -0.000955 -0.003261
4.09134 2.36916 2.33565 0.002296 0.006061 -0.014231
8.24338 9.56897 2.31124 0.002624 0.031074 -0.031303
12.40636 2.36632 2.32401 0.015116 0.007232 -0.006494
8.24159 4.76146 2.31070 -0.006269 0.006615 -0.048827
6.85357 7.16603 2.30596 -0.008627 0.004830 -0.045793
5.46943 4.76255 2.30803 -0.002724 0.002203 -0.025376
15.16546 7.16387 2.30828 0.000006 0.001763 -0.025734
9.62578 2.36361 2.31718 0.004249 -0.006243 -0.025418
13.77949 9.56708 2.32093 0.001840 -0.007769 -0.011928
6.85272 2.36525 2.32091 -0.002405 0.006499 -0.007915
16.55465 9.56828 2.31944 0.005426 -0.000058 -0.014811
5.47613 3.16640 4.59042 -0.000011 0.014356 0.041629
4.07866 5.56230 4.55244 -0.001330 0.008024 0.035335
2.70247 3.16186 4.59017 0.027395 0.014349 0.035784
12.39139 5.55773 4.56990 0.027243 -0.000518 0.016340
6.85039 0.76175 4.58374 0.008608 -0.000633 0.009497
11.01121 7.96270 4.57610 -0.000764 0.008688 0.021813
4.08182 0.76119 4.58026 0.016872 0.033648 0.025723
13.78350 7.97015 4.56765 0.003777 0.002841 0.015234
9.63205 5.55708 4.56688 0.008876 0.034046 -0.036267
8.24947 3.15194 4.56486 0.000379 0.019962 -0.049309
6.86204 5.56927 4.54177 0.012304 0.017285 -0.015780
11.02157 3.15082 4.56903 0.022542 -0.009116 -0.011846
8.23799 7.98103 4.55522 0.001736 0.017595 -0.012900
1.31504 0.76603 4.58141 -0.001348 0.022938 0.007596
5.46702 7.97910 4.55724 0.011480 -0.003682 -0.006124
9.62878 0.76327 4.58086 -0.005542 0.005783 0.008789
6.84558 3.96000 6.80954 0.028702 -0.016244 0.063605
5.45828 1.54061 6.89003 0.023676 0.050579 -0.016469
4.05152 3.97312 6.87686 0.046014 0.039752 0.041235
8.24222 1.54749 6.88147 0.002117 0.029482 -0.043424
5.47289 6.39573 6.79817 0.006478 -0.000764 0.000967
15.16641 8.76502 6.88536 -0.002383 0.018657 -0.033107
13.76358 6.37630 6.84432 0.047185 -0.002608 0.004672
12.39339 8.75985 6.88445 0.024871 0.026739 -0.013399
2.69318 1.55448 6.89088 0.006093 0.021856 -0.004158
12.39169 3.95888 6.88571 0.014897 0.011069 -0.036803
11.01435 1.55425 6.88797 -0.006496 0.019902 -0.018706
9.65962 3.95328 6.84342 0.011709 0.040723 -0.088071
9.63045 8.76928 6.88417 -0.008047 0.003765 -0.035255
8.27391 6.40550 6.81715 -0.017538 -0.035547 0.028440
6.85744 8.77253 6.88195 0.015462 0.001690 -0.052347
11.01679 6.36181 6.88576 -0.011051 0.023835 -0.049298
8.17319 3.79890 9.25182 0.168917 -0.240739 -0.167861
8.02987 5.31789 8.94056 -0.749070 -0.800348 -0.082033
5.55244 4.73098 9.41337 -0.239095 0.077523 -0.048016
4.63497 5.97774 9.36248 -0.141073 -0.329585 -0.070366
7.48073 4.46338 9.06585 0.181059 0.837956 -0.067778
4.60278 4.99234 9.35375 0.231921 0.086221 0.238711
8.78838 3.90353 11.23964 -0.299723 0.464165 0.417912
6.59940 5.13753 11.71419 -0.010769 1.053557 -0.020639
7.41373 3.96204 11.72966 0.478671 -1.588459 0.538155
-----------------------------------------------------------------------------------
total drift: -0.000049 0.000306 -0.000959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8207537620 eV
energy without entropy= -454.8211932942 energy(sigma->0) = -454.82090027
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.214 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.214 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.838
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.188 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.839
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.200 7.789
50 0.374 0.211 7.210 7.795
51 0.360 0.212 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.375 0.218 7.218 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.207 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.217 7.811
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.219 7.823
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.202 7.795
65 1.166 0.648 0.362 2.175
66 1.106 0.587 0.318 2.011
67 1.163 0.646 0.345 2.154
68 1.166 0.618 0.343 2.127
69 0.148 0.638 0.000 0.787
70 0.148 0.636 0.000 0.784
71 0.155 0.622 0.000 0.778
72 0.155 0.624 0.000 0.780
73 0.522 0.696 0.116 1.333
--------------------------------------------------
tot 29.43 21.36 462.35 513.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 0.000 0.000
20 -0.000 0.000 -0.000 -0.000
21 0.000 0.000 0.000 0.000
22 -0.000 0.000 0.000 0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 0.000
26 0.000 0.000 -0.000 -0.000
27 -0.000 0.000 0.000 0.000
28 -0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 0.000 0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 -0.000 0.000 0.000
34 -0.000 0.000 0.000 0.000
35 -0.000 -0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 0.000 0.000
38 -0.000 0.000 0.000 0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 0.000 0.000 0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 -0.000 -0.000
66 -0.000 0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8842.054
User time (sec): 7229.492
System time (sec): 1612.562
Elapsed time (sec): 8849.286
Maximum memory used (kb): 219432.
Average memory used (kb): N/A
Minor page faults: 353060
Major page faults: 7
Voluntary context switches: 4511