vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 00:28:59
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H* + NH2-Si on surface slat V5
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.06 0.014 -0.001 0.006 3*0.001 0 -0.002 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.164 0.017 0 0.016 -0.039 0.006 0.001 0 2*0.001 -0.001 -0.007 0.022 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 20*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
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 Cl 06Sep2000
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
POTCAR: PAW_PBE H 15Jun2001
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 N 08Apr2002
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: H* + NH2-Si on surface slat V5
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 0.018 0.461 0.074- 3 2.31 12 2.37 22 2.39 18 2.40
2 0.012 0.540 0.430- 43 1.69 4 2.33 23 2.34 11 2.37
3 0.275 0.460 0.186- 1 2.31 10 2.33 4 2.34 20 2.38
4 0.260 0.537 0.306- 44 1.73 2 2.33 3 2.34 21 2.35
5 0.000 0.237 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.250 0.237 0.318- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.000 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.250 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.005 0.465 0.559- 32 2.34 2 2.37 13 2.38 9 2.38
12 0.014 0.540 0.958- 45 1.70 14 2.33 33 2.35 1 2.37
13 0.251 0.467 0.692- 30 2.38 11 2.38 19 2.42 14 2.44
14 0.238 0.548 0.813- 41 1.72 12 2.33 31 2.35 13 2.44
15 0.250 0.237 0.818- 51 1.64 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.250 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.516 0.467 0.049- 48 1.95 3 2.38 37 2.38 22 2.39 31 2.47
21 0.508 0.541 0.433- 42 1.72 23 2.34 4 2.35 30 2.39
22 0.754 0.462 0.192- 29 2.32 23 2.34 1 2.39 20 2.39
23 0.758 0.540 0.309- 46 1.70 22 2.34 21 2.34 2 2.34
24 0.500 0.237 0.432- 6 2.29 25 2.29
25 0.750 0.237 0.318- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.500 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.750 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.500 0.387 0.437- 10 2.34 29 2.34 30 2.41
29 0.750 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.502 0.465 0.564- 32 2.36 13 2.38 21 2.39 28 2.41
31 0.486 0.552 0.941- 47 1.69 33 2.35 14 2.35 20 2.47
32 0.757 0.466 0.686- 11 2.34 30 2.36 33 2.44 38 2.45
33 0.753 0.535 0.843- 48 1.83 31 2.35 12 2.35 56 2.42 32 2.44
34 0.500 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.750 0.237 0.818- 54 1.67 34 2.29 36 2.33
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.38
38 0.750 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.078 0.655 0.801- 41 1.76 58 2.19 56 2.41
40 0.484 0.663 0.484- 42 1.60 74 1.84 57 2.01 55 2.03
41 0.186 0.603 0.727- 14 1.72 39 1.76
42 0.506 0.601 0.507- 40 1.60 21 1.72
43 0.032 0.598 0.507- 59 1.00 2 1.69
44 0.264 0.595 0.221- 60 1.03 4 1.73
45 0.023 0.591 0.059- 61 1.02 12 1.70
46 0.760 0.592 0.210- 62 1.00 23 1.70
47 0.501 0.604 0.039- 63 1.00 31 1.69
48 0.706 0.475 0.931- 64 1.00 33 1.83 20 1.95
49 0.984 0.183 0.530- 67 0.97 5 1.73
50 0.245 0.183 0.221- 68 0.98 6 1.72
51 0.180 0.177 0.792- 69 0.99 15 1.64
52 0.777 0.182 0.230- 70 0.99 25 1.70
53 0.510 0.185 0.030- 71 0.99 34 1.70
54 0.818 0.181 0.754- 72 1.00 35 1.67
55 0.645 0.695 0.356- 40 2.03
56 0.793 0.621 0.750- 39 2.41 33 2.42
57 0.494 0.708 0.636- 40 2.01
58 0.049 0.713 0.652- 39 2.19
59 0.079 0.595 0.593- 43 1.00
60 0.164 0.596 0.157- 44 1.03
61 0.916 0.594 0.114- 45 1.02
62 0.659 0.596 0.151- 46 1.00
63 0.406 0.605 0.103- 47 1.00
64 0.810 0.452 0.946- 48 1.00
65 0.169 0.647 0.461- 74 1.07
66 0.269 0.652 0.325- 74 1.05
67 0.995 0.149 0.491- 49 0.97
68 0.127 0.173 0.195- 50 0.98
69 0.053 0.172 0.776- 51 0.99
70 0.694 0.178 0.160- 52 0.99
71 0.410 0.181 0.087- 53 0.99
72 0.855 0.183 0.665- 54 1.00
73 0.278 0.769 0.408-
74 0.267 0.670 0.413- 66 1.05 65 1.07 40 1.84
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.018306900 0.460831290 0.074081640
0.012087880 0.540306910 0.429639980
0.275241450 0.460208890 0.186259770
0.259938840 0.536813480 0.305674340
0.000000000 0.237112510 0.432492700
0.250000000 0.237112510 0.317507300
0.000000000 0.310029870 0.063109840
0.250000000 0.310029870 0.186890160
0.000000000 0.386534000 0.436722290
0.250000000 0.386534000 0.313277710
0.004823190 0.464617050 0.558797040
0.013600140 0.540023740 0.957632750
0.251156140 0.466938900 0.692327460
0.238297030 0.548125510 0.813394500
0.250000000 0.237112510 0.817507300
0.000000000 0.310029870 0.563109840
0.250000000 0.310029870 0.686890160
0.000000000 0.386534000 0.936722290
0.250000000 0.386534000 0.813277710
0.516495630 0.467040350 0.049414740
0.507647420 0.540604270 0.432597160
0.754393690 0.462071650 0.191692690
0.758277810 0.539510080 0.308803200
0.500000000 0.237112510 0.432492700
0.750000000 0.237112510 0.317507300
0.500000000 0.310029870 0.063109840
0.750000000 0.310029870 0.186890160
0.500000000 0.386534000 0.436722290
0.750000000 0.386534000 0.313277710
0.502322730 0.464621330 0.563797530
0.485944500 0.552247960 0.941131390
0.756940300 0.466168540 0.685594350
0.753403600 0.534795450 0.843367690
0.500000000 0.237112510 0.932492700
0.750000000 0.237112510 0.817507300
0.750000000 0.310029870 0.686890160
0.500000000 0.386534000 0.936722290
0.750000000 0.386534000 0.813277710
0.077620340 0.655250490 0.800714580
0.483945540 0.662850290 0.484256380
0.186227160 0.602682540 0.727072670
0.505500680 0.600618530 0.507261590
0.032261060 0.597828600 0.507269750
0.263923690 0.594715300 0.221106140
0.022836310 0.591461480 0.058727340
0.759831500 0.591612270 0.209595020
0.500543820 0.604073370 0.039087580
0.706086700 0.474694220 0.931281550
0.984243340 0.183445700 0.529949060
0.245101030 0.182995880 0.221010750
0.179536560 0.177084390 0.791552810
0.777181710 0.182264540 0.229738330
0.509994310 0.184503390 0.029854160
0.817913970 0.180642920 0.753537080
0.644687700 0.695385000 0.355928170
0.792914170 0.620897040 0.749585430
0.493726580 0.708085320 0.636201530
0.048904920 0.713182320 0.651642570
0.079260140 0.595469080 0.593394770
0.164458510 0.595554170 0.156706680
0.915817690 0.594231420 0.113763080
0.659239110 0.596307880 0.151271720
0.406205060 0.605000280 0.102805710
0.809936540 0.451750130 0.946348300
0.169466270 0.647236840 0.460887170
0.269123780 0.652171050 0.325185120
0.995362060 0.149035800 0.490679490
0.127216310 0.173137990 0.194944240
0.053227710 0.172265080 0.775593080
0.694290380 0.178375940 0.160397010
0.409548610 0.180774740 0.086870500
0.854806330 0.182545720 0.664968920
0.277783160 0.769263670 0.408390690
0.266962600 0.669630100 0.413450730
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
74 74
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 184
number of dos NEDOS = 301 number of ions NIONS = 74
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = unknown system
POSCAR = H* + NH2-Si on surface slat V5
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.134E-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 = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 38
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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01830690 0.46083129 0.07408164
0.01208788 0.54030691 0.42963998
0.27524145 0.46020889 0.18625977
0.25993884 0.53681348 0.30567434
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00482319 0.46461705 0.55879704
0.01360014 0.54002374 0.95763275
0.25115614 0.46693890 0.69232746
0.23829703 0.54812551 0.81339450
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.51649563 0.46704035 0.04941474
0.50764742 0.54060427 0.43259716
0.75439369 0.46207165 0.19169269
0.75827781 0.53951008 0.30880320
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.50232273 0.46462133 0.56379753
0.48594450 0.55224796 0.94113139
0.75694030 0.46616854 0.68559435
0.75340360 0.53479545 0.84336769
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.07762034 0.65525049 0.80071458
0.48394554 0.66285029 0.48425638
0.18622716 0.60268254 0.72707267
0.50550068 0.60061853 0.50726159
0.03226106 0.59782860 0.50726975
0.26392369 0.59471530 0.22110614
0.02283631 0.59146148 0.05872734
0.75983150 0.59161227 0.20959502
0.50054382 0.60407337 0.03908758
0.70608670 0.47469422 0.93128155
0.98424334 0.18344570 0.52994906
0.24510103 0.18299588 0.22101075
0.17953656 0.17708439 0.79155281
0.77718171 0.18226454 0.22973833
0.50999431 0.18450339 0.02985416
0.81791397 0.18064292 0.75353708
0.64468770 0.69538500 0.35592817
0.79291417 0.62089704 0.74958543
0.49372658 0.70808532 0.63620153
0.04890492 0.71318232 0.65164257
0.07926014 0.59546908 0.59339477
0.16445851 0.59555417 0.15670668
0.91581769 0.59423142 0.11376308
0.65923911 0.59630788 0.15127172
0.40620506 0.60500028 0.10280571
0.80993654 0.45175013 0.94634830
0.16946627 0.64723684 0.46088717
0.26912378 0.65217105 0.32518512
0.99536206 0.14903580 0.49067949
0.12721631 0.17313799 0.19494424
0.05322771 0.17226508 0.77559308
0.69429038 0.17837594 0.16039701
0.40954861 0.18077474 0.08687050
0.85480633 0.18254572 0.66496892
0.27778316 0.76926367 0.40839069
0.26696260 0.66963010 0.41345073
position of ions in cartesian coordinates (Angst):
0.14028761 11.67110542 0.80284199
0.09263063 13.68392086 4.65612017
2.10920276 11.65534239 2.01854556
1.99193732 13.59544556 3.31267230
0.00000000 6.00515885 4.68703584
1.91577500 6.00515885 3.44090916
0.00000000 7.85187849 0.68393774
1.91577500 7.85187849 2.02537726
0.00000000 9.78943739 4.73287300
1.91577500 9.78943739 3.39507200
0.03696059 11.76698433 6.05582881
0.10421923 13.67674924 10.37811510
1.92463462 11.82578797 7.50293269
1.82609397 13.88193629 8.81496768
1.91577500 6.00515885 8.85953916
0.00000000 7.85187849 6.10256774
1.91577500 7.85187849 7.44400726
0.00000000 9.78943739 10.15150300
1.91577500 9.78943739 8.81370200
3.95795766 11.82835731 0.53552039
3.89015294 13.69145186 4.68816790
5.78099429 11.70251902 2.07742352
5.81075869 13.66374019 3.34658057
3.83155000 6.00515885 4.68703584
5.74732500 6.00515885 3.44090916
3.83155000 7.85187849 0.68393774
5.74732500 7.85187849 2.02537726
3.83155000 9.78943739 4.73287300
5.74732500 9.78943739 3.39507200
3.84934931 11.76709273 6.11002042
3.72384130 13.98634228 10.19928557
5.80050921 11.80627768 7.42996423
5.77340713 13.54433653 9.13979493
3.83155000 6.00515885 10.10566584
5.74732500 6.00515885 8.85953916
5.74732500 7.85187849 7.44400726
3.83155000 9.78943739 10.15150300
5.74732500 9.78943739 8.81370200
0.59481243 16.59500496 8.67755209
3.70852307 16.78747901 5.24801230
1.42707735 15.26365854 7.87947556
3.87370226 15.21138501 5.49732574
0.24721973 15.14072669 5.49741417
2.02247363 15.06187863 2.39618473
0.17499693 14.97947173 0.63644345
5.82266477 14.98329067 2.27143573
3.83571735 15.29888298 0.42360227
5.41081299 12.02220075 10.09254029
7.54235514 4.64598249 5.74319575
1.87823370 4.63459026 2.39515096
1.37580661 4.48487468 8.57826361
5.95562116 4.61606819 2.48973401
3.90813740 4.67276976 0.32353729
6.26775654 4.57499872 8.16627726
4.94030631 17.61145959 3.85728612
6.07618058 15.72496261 8.12345220
3.78347616 17.93311043 6.89468139
0.37476329 18.06219807 7.06201996
0.60737838 15.08096901 6.43077341
1.26026201 15.08312402 1.69827103
7.01800254 15.04962379 1.23288008
5.05181522 15.10221263 1.63937096
3.11279000 15.32235809 1.11413221
6.20662470 11.44111414 10.25582258
1.29863697 16.39204966 4.99475409
2.06232244 16.51701445 3.52411569
7.62755900 3.77451048 5.31762121
0.97487131 4.38492736 2.11266141
0.40788926 4.36281987 8.40530386
5.32041661 4.51758473 1.73826410
3.13841195 4.57833722 0.94143819
6.55046639 4.62318941 7.20644108
2.12868013 19.48252556 4.42583609
2.04576110 16.95918584 4.48067306
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 452563. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 94331. kBytes
fftplans : 19706. kBytes
grid : 79430. kBytes
one-center: 454. kBytes
wavefun : 228642. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 292.0000000 magnetization 0.3290000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1073 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1762151E+04 (-0.9888890E+04)
number of electron 292.0000000 magnetization 0.3290000
augmentation part 292.0000000 magnetization 0.3290000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -35781.02627258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.54172835
PAW double counting = 9914.68696985 -9237.91595486
entropy T*S EENTRO = -0.00037918
eigenvalues EBANDS = -362.98959745
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1762.15108590 eV
energy without entropy = 1762.15146508 energy(sigma->0) = 1762.15121230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1870566E+04 (-0.1794106E+04)
number of electron 292.0000000 magnetization 0.3290000
augmentation part 292.0000000 magnetization 0.3290000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -35781.02627258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.54172835
PAW double counting = 9914.68696985 -9237.91595486
entropy T*S EENTRO = -0.02307914
eigenvalues EBANDS = -2233.53286658
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.41488318 eV
energy without entropy = -108.39180404 energy(sigma->0) = -108.40719014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2911032E+03 (-0.2865033E+03)
number of electron 292.0000000 magnetization 0.3290000
augmentation part 292.0000000 magnetization 0.3290000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -35781.02627258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.54172835
PAW double counting = 9914.68696985 -9237.91595486
entropy T*S EENTRO = -0.10890552
eigenvalues EBANDS = -2524.55024370
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51808668 eV
energy without entropy = -399.40918116 energy(sigma->0) = -399.48178484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1379719E+02 (-0.1373268E+02)
number of electron 292.0000000 magnetization 0.3290000
augmentation part 292.0000000 magnetization 0.3290000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -35781.02627258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.54172835
PAW double counting = 9914.68696985 -9237.91595486
entropy T*S EENTRO = -0.10594169
eigenvalues EBANDS = -2538.35039467
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31527383 eV
energy without entropy = -413.20933213 energy(sigma->0) = -413.27995993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.4987258E+00 (-0.4984085E+00)
number of electron 292.0000016 magnetization 0.3239310
augmentation part -1.4878406 magnetization 0.0406546
Broyden mixing:
rms(total) = 0.39290E+01 rms(broyden)= 0.39264E+01
rms(prec ) = 0.40876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -35781.02627258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.54172835
PAW double counting = 9914.68696985 -9237.91595486
entropy T*S EENTRO = -0.10593211
eigenvalues EBANDS = -2538.84913007
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81399965 eV
energy without entropy = -413.70806754 energy(sigma->0) = -413.77868894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.2596684E+02 (-0.1095734E+02)
number of electron 292.0000019 magnetization 0.2945755
augmentation part -3.1281730 magnetization 0.2954824
Broyden mixing:
rms(total) = 0.24181E+01 rms(broyden)= 0.24171E+01
rms(prec ) = 0.24864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36130.50688998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.53852444
PAW double counting = 15998.21874283 -15327.87590558
entropy T*S EENTRO = 0.01655594
eigenvalues EBANDS = -2179.09277749
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.84715806 eV
energy without entropy = -387.86371400 energy(sigma->0) = -387.85267671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2660613E+01 (-0.5302232E+01)
number of electron 292.0000022 magnetization 0.2747436
augmentation part -3.4457367 magnetization 0.1949721
Broyden mixing:
rms(total) = 0.13575E+01 rms(broyden)= 0.13568E+01
rms(prec ) = 0.15289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
0.9165 1.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36194.61319355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.51616246
PAW double counting = 22488.94000792 -21819.42234794
entropy T*S EENTRO = -0.01371817
eigenvalues EBANDS = -2120.76927310
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.50777060 eV
energy without entropy = -390.49405243 energy(sigma->0) = -390.50319788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.8071459E+00 (-0.1583329E+01)
number of electron 292.0000013 magnetization 0.2492033
augmentation part -3.5346810 magnetization 0.2419031
Broyden mixing:
rms(total) = 0.89077E+00 rms(broyden)= 0.89046E+00
rms(prec ) = 0.10533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
1.5740 1.0063 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36199.01091027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.84952203
PAW double counting = 25547.89287081 -24878.55593129
entropy T*S EENTRO = 0.06253637
eigenvalues EBANDS = -2117.79330410
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.70062468 eV
energy without entropy = -389.76316105 energy(sigma->0) = -389.72147014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1901978E+01 (-0.3068290E+00)
number of electron 292.0000014 magnetization 0.2369616
augmentation part -3.4906817 magnetization 0.1365769
Broyden mixing:
rms(total) = 0.54787E+00 rms(broyden)= 0.54734E+00
rms(prec ) = 0.60415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
1.7938 0.9930 0.5913 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36206.81978317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.35882653
PAW double counting = 27674.33966071 -27005.20819817
entropy T*S EENTRO = -0.00934883
eigenvalues EBANDS = -2109.31439524
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.79864640 eV
energy without entropy = -387.78929757 energy(sigma->0) = -387.79553012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.5803842E+00 (-0.1798620E+00)
number of electron 292.0000015 magnetization 0.2207812
augmentation part -3.3867430 magnetization 0.1322678
Broyden mixing:
rms(total) = 0.31003E+00 rms(broyden)= 0.30985E+00
rms(prec ) = 0.35255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.0692 1.0489 1.0489 0.5372 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36237.49710666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.15998203
PAW double counting = 28485.10042240 -27816.09104710
entropy T*S EENTRO = -0.05164512
eigenvalues EBANDS = -2078.69345953
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.21826220 eV
energy without entropy = -387.16661708 energy(sigma->0) = -387.20104716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.4977929E+00 (-0.5920763E+00)
number of electron 292.0000021 magnetization 0.2154023
augmentation part -3.2852602 magnetization 0.0597349
Broyden mixing:
rms(total) = 0.65402E+00 rms(broyden)= 0.65323E+00
rms(prec ) = 0.82934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
2.3110 1.0222 1.0222 0.6275 0.6275 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36259.16159330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.26144639
PAW double counting = 28879.78626317 -28210.94049108
entropy T*S EENTRO = -0.02746928
eigenvalues EBANDS = -2058.48880279
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71605511 eV
energy without entropy = -387.68858583 energy(sigma->0) = -387.70689868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.4791233E-01 (-0.3769931E+00)
number of electron 292.0000015 magnetization 0.2093609
augmentation part -3.4022225 magnetization 0.1272295
Broyden mixing:
rms(total) = 0.38989E+00 rms(broyden)= 0.38894E+00
rms(prec ) = 0.50482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
2.3600 1.1147 1.1147 0.6148 0.6148 0.5108 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36246.29311694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.74250829
PAW double counting = 29180.13041697 -28511.26318508
entropy T*S EENTRO = -0.03737741
eigenvalues EBANDS = -2071.80198039
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.66814279 eV
energy without entropy = -387.63076538 energy(sigma->0) = -387.65568365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1420310E+00 (-0.6384581E-01)
number of electron 292.0000014 magnetization 0.1990783
augmentation part -3.4402466 magnetization 0.0801548
Broyden mixing:
rms(total) = 0.33838E+00 rms(broyden)= 0.33822E+00
rms(prec ) = 0.40945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.4398 1.5815 1.1286 0.4910 0.4910 0.5854 0.5148 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36256.79373588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.89944711
PAW double counting = 29137.41732623 -28468.55661134
entropy T*S EENTRO = -0.01000275
eigenvalues EBANDS = -2061.33712694
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52611179 eV
energy without entropy = -387.51610904 energy(sigma->0) = -387.52277754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2182970E+00 (-0.6548133E-02)
number of electron 292.0000014 magnetization 0.1924992
augmentation part -3.4623299 magnetization 0.0615699
Broyden mixing:
rms(total) = 0.31279E+00 rms(broyden)= 0.31276E+00
rms(prec ) = 0.39476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
2.3459 2.3459 0.5495 0.5495 0.8351 0.8351 0.6715 0.4932 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36267.77164837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16580888
PAW double counting = 28893.66952300 -28224.83003626
entropy T*S EENTRO = 0.00747858
eigenvalues EBANDS = -2050.40353242
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.30781481 eV
energy without entropy = -387.31529339 energy(sigma->0) = -387.31030767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2730608E-01 (-0.2407847E+00)
number of electron 292.0000020 magnetization 0.1925259
augmentation part -3.3570180 magnetization -0.0402914
Broyden mixing:
rms(total) = 0.45384E+00 rms(broyden)= 0.45282E+00
rms(prec ) = 0.55949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
2.4005 2.4005 0.8186 0.8186 0.4669 0.4669 0.5834 0.5834 0.4269 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36276.06802081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.08838110
PAW double counting = 28624.43762340 -27955.57976578
entropy T*S EENTRO = -0.09254848
eigenvalues EBANDS = -2041.92076994
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.28050873 eV
energy without entropy = -387.18796025 energy(sigma->0) = -387.24965924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.1122112E+00 (-0.6924977E-01)
number of electron 292.0000016 magnetization 0.1945300
augmentation part -3.4147221 magnetization -0.0467800
Broyden mixing:
rms(total) = 0.71292E-01 rms(broyden)= 0.69841E-01
rms(prec ) = 0.79553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
2.5292 2.5292 0.8336 0.8336 0.8824 0.4426 0.4426 0.5430 0.5430 0.3549
0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36272.00973189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.07270397
PAW double counting = 28593.83416731 -27924.94685437
entropy T*S EENTRO = -0.07587458
eigenvalues EBANDS = -2045.89729977
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16829755 eV
energy without entropy = -387.09242297 energy(sigma->0) = -387.14300602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.3087308E-01 (-0.1998934E-01)
number of electron 292.0000018 magnetization 0.1981330
augmentation part -3.3723389 magnetization -0.2376053
Broyden mixing:
rms(total) = 0.22659E+00 rms(broyden)= 0.22645E+00
rms(prec ) = 0.27698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
2.5303 2.5303 0.8394 0.8394 0.8879 0.4445 0.4445 0.5417 0.5417 0.3562
0.2664 0.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36275.29578901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.04706785
PAW double counting = 28503.13544372 -27834.23083632
entropy T*S EENTRO = -0.11107605
eigenvalues EBANDS = -2042.59857260
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.19917063 eV
energy without entropy = -387.08809459 energy(sigma->0) = -387.16214528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.9712421E-02 (-0.1602119E-02)
number of electron 292.0000018 magnetization 0.1992667
augmentation part -3.3741615 magnetization -0.4444155
Broyden mixing:
rms(total) = 0.20055E+00 rms(broyden)= 0.20050E+00
rms(prec ) = 0.23100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
2.6068 2.6068 0.8515 0.8515 0.8420 0.8420 0.4885 0.4885 0.4815 0.4815
0.3563 0.2289 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36275.14444788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.04946628
PAW double counting = 28493.66048609 -27824.75316861
entropy T*S EENTRO = -0.10091461
eigenvalues EBANDS = -2042.75547127
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.18945821 eV
energy without entropy = -387.08854361 energy(sigma->0) = -387.15582001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.1690085E-01 (-0.1330431E-01)
number of electron 292.0000016 magnetization 0.2119524
augmentation part -3.4006491 magnetization -0.1504739
Broyden mixing:
rms(total) = 0.53912E-01 rms(broyden)= 0.52945E-01
rms(prec ) = 0.64928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
2.4423 2.4423 1.1669 1.0362 1.0362 0.7956 0.7956 0.4952 0.4952 0.4971
0.4971 0.3498 0.2297 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36274.50560025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.03689985
PAW double counting = 28441.17704567 -27772.25392009
entropy T*S EENTRO = -0.07344253
eigenvalues EBANDS = -2043.40813178
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17255736 eV
energy without entropy = -387.09911483 energy(sigma->0) = -387.14807652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.4405489E-02 (-0.1330296E-02)
number of electron 292.0000017 magnetization 0.2256110
augmentation part -3.3911459 magnetization -0.2071679
Broyden mixing:
rms(total) = 0.32010E-01 rms(broyden)= 0.31954E-01
rms(prec ) = 0.38714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
2.4287 2.4287 1.0545 1.0545 1.1743 0.7959 0.7959 0.4954 0.4954 0.4968
0.4968 0.3497 0.2300 0.1076 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36277.05516173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.09712248
PAW double counting = 28490.14201910 -27821.23532884
entropy T*S EENTRO = -0.08734107
eigenvalues EBANDS = -2040.89286457
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17696285 eV
energy without entropy = -387.08962178 energy(sigma->0) = -387.14784916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.1309354E-02 (-0.3215514E-03)
number of electron 292.0000016 magnetization 0.2203218
augmentation part -3.3941069 magnetization -0.2700330
Broyden mixing:
rms(total) = 0.25461E-01 rms(broyden)= 0.25457E-01
rms(prec ) = 0.28913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
2.4234 2.4234 0.9636 1.1916 1.0389 1.0389 0.8102 0.8102 0.4916 0.4916
0.5020 0.5020 0.4629 0.3507 0.2290 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36278.01024996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.11892380
PAW double counting = 28500.88846626 -27831.98493869
entropy T*S EENTRO = -0.08428698
eigenvalues EBANDS = -2039.96077842
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17827220 eV
energy without entropy = -387.09398522 energy(sigma->0) = -387.15017654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4870527E-03 (-0.3918612E-04)
number of electron 292.0000016 magnetization 0.2018299
augmentation part -3.3955836 magnetization -0.2652589
Broyden mixing:
rms(total) = 0.22510E-01 rms(broyden)= 0.22509E-01
rms(prec ) = 0.24957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
1.7775 2.4395 2.4395 1.2053 1.0246 1.0246 0.8325 0.8325 0.4904 0.4904
0.4911 0.4911 0.4309 0.4309 0.3512 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36277.73873912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.11794845
PAW double counting = 28503.10885576 -27834.20604862
entropy T*S EENTRO = -0.08423487
eigenvalues EBANDS = -2040.23015852
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17778515 eV
energy without entropy = -387.09355028 energy(sigma->0) = -387.14970686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.1154466E-02 (-0.1633371E-03)
number of electron 292.0000017 magnetization 0.1427775
augmentation part -3.3933932 magnetization -0.2624329
Broyden mixing:
rms(total) = 0.29797E-01 rms(broyden)= 0.29792E-01
rms(prec ) = 0.34553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
5.0590 2.5974 2.3765 1.6129 0.9544 0.9544 0.8506 0.8506 0.6925 0.6925
0.4900 0.4900 0.4907 0.4907 0.4545 0.3507 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36277.29176568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.10677557
PAW double counting = 28492.63464240 -27823.72994481
entropy T*S EENTRO = -0.08889740
eigenvalues EBANDS = -2040.66203254
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17663068 eV
energy without entropy = -387.08773328 energy(sigma->0) = -387.14699822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.2337639E-02 (-0.1234955E-02)
number of electron 292.0000017 magnetization 0.1092886
augmentation part -3.3885801 magnetization -0.1031651
Broyden mixing:
rms(total) = 0.49008E-01 rms(broyden)= 0.48995E-01
rms(prec ) = 0.59911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
5.0936 2.7412 2.2272 2.2272 0.8615 0.8615 0.9359 0.9359 0.7262 0.7262
0.4905 0.4905 0.6661 0.5847 0.4877 0.4877 0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36276.84230175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.09366101
PAW double counting = 28470.65530931 -27801.74759105
entropy T*S EENTRO = -0.09681678
eigenvalues EBANDS = -2041.09114555
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17429304 eV
energy without entropy = -387.07747626 energy(sigma->0) = -387.14202078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.6733782E-04 (-0.1548631E-02)
number of electron 292.0000016 magnetization 0.0938248
augmentation part -3.4017638 magnetization -0.0314638
Broyden mixing:
rms(total) = 0.51778E-01 rms(broyden)= 0.51630E-01
rms(prec ) = 0.64584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
4.9621 2.5779 2.5779 2.1775 1.1649 0.9936 0.9936 0.8076 0.8076 0.7761
0.7761 0.4904 0.4904 0.5609 0.5609 0.4837 0.4837 0.3507 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36277.66250741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.11010776
PAW double counting = 28467.09667056 -27798.18472248
entropy T*S EENTRO = -0.07771632
eigenvalues EBANDS = -2040.31064958
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17422570 eV
energy without entropy = -387.09650938 energy(sigma->0) = -387.14832026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.2775233E-02 (-0.2178319E-03)
number of electron 292.0000016 magnetization 0.0869720
augmentation part -3.4052148 magnetization -0.0041450
Broyden mixing:
rms(total) = 0.75383E-01 rms(broyden)= 0.75363E-01
rms(prec ) = 0.93728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
4.9352 2.7753 2.2338 2.2338 1.2187 1.0523 1.0523 0.8313 0.8313 0.8128
0.8128 0.4905 0.4905 0.5707 0.5707 0.5186 0.4790 0.4790 0.3506 0.2291
0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36279.05109880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.12151263
PAW double counting = 28471.17905464 -27802.26545089
entropy T*S EENTRO = -0.07149037
eigenvalues EBANDS = -2038.94411992
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17700094 eV
energy without entropy = -387.10551056 energy(sigma->0) = -387.15317081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.6177462E-03 (-0.4875489E-04)
number of electron 292.0000016 magnetization 0.0784116
augmentation part -3.4036657 magnetization 0.0004168
Broyden mixing:
rms(total) = 0.63691E-01 rms(broyden)= 0.63691E-01
rms(prec ) = 0.79292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
4.8508 2.8579 2.4133 2.4133 1.3115 1.3115 0.8249 0.8249 0.9536 0.9536
0.4904 0.4904 0.7247 0.7247 0.7563 0.5647 0.5647 0.4843 0.4843 0.3506
0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36280.19641729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.13127524
PAW double counting = 28473.40230938 -27804.48957645
entropy T*S EENTRO = -0.07446553
eigenvalues EBANDS = -2037.80410032
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17638319 eV
energy without entropy = -387.10191767 energy(sigma->0) = -387.15156135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.8292211E-03 (-0.4989826E-03)
number of electron 292.0000016 magnetization 0.0741300
augmentation part -3.3938770 magnetization -0.0060805
Broyden mixing:
rms(total) = 0.96940E-02 rms(broyden)= 0.91997E-02
rms(prec ) = 0.12273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
4.7755 3.4125 2.3980 2.3980 1.5194 1.5194 1.0199 1.0199 0.9626 0.8136
0.8136 0.7651 0.7651 0.4904 0.4904 0.5866 0.5866 0.5242 0.4834 0.4834
0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36282.73657656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.14236840
PAW double counting = 28474.32977152 -27805.41883718
entropy T*S EENTRO = -0.08966237
eigenvalues EBANDS = -2035.25720955
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17555397 eV
energy without entropy = -387.08589160 energy(sigma->0) = -387.14566651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3056891E-02 (-0.3506707E-03)
number of electron 292.0000017 magnetization 0.0756210
augmentation part -3.3877844 magnetization -0.0117466
Broyden mixing:
rms(total) = 0.56071E-01 rms(broyden)= 0.56009E-01
rms(prec ) = 0.70545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
4.7551 3.5226 2.2504 2.2504 1.5075 1.5075 1.0884 1.0219 1.0219 0.8206
0.8206 0.8136 0.8136 0.4904 0.4904 0.6279 0.6279 0.5551 0.5551 0.4847
0.4847 0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36284.59842699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15567494
PAW double counting = 28469.67820836 -27800.76867567
entropy T*S EENTRO = -0.09755080
eigenvalues EBANDS = -2033.40243248
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17861086 eV
energy without entropy = -387.08106006 energy(sigma->0) = -387.14609393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1206052E-02 (-0.1162341E-03)
number of electron 292.0000017 magnetization 0.0715151
augmentation part -3.3910310 magnetization -0.0220903
Broyden mixing:
rms(total) = 0.30060E-01 rms(broyden)= 0.30053E-01
rms(prec ) = 0.37757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
4.7459 3.7614 2.3155 2.3155 1.7119 1.7119 1.1874 1.1874 1.0124 0.8352
0.8352 0.9155 0.9155 0.4904 0.4904 0.7198 0.7198 0.5816 0.5816 0.5347
0.4838 0.4838 0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36284.64729435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15643323
PAW double counting = 28471.07615182 -27802.16486638
entropy T*S EENTRO = -0.09373684
eigenvalues EBANDS = -2033.35868406
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17740481 eV
energy without entropy = -387.08366797 energy(sigma->0) = -387.14615920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1965180E-03 (-0.1099042E-03)
number of electron 292.0000016 magnetization 0.0706449
augmentation part -3.3951409 magnetization -0.0124198
Broyden mixing:
rms(total) = 0.29537E-02 rms(broyden)= 0.26004E-02
rms(prec ) = 0.34579E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
4.7438 4.1394 2.5020 2.5020 1.8409 1.8409 1.2497 1.2497 0.9755 0.9755
0.8217 0.8217 0.9051 0.7745 0.7745 0.4904 0.4904 0.6127 0.6127 0.5635
0.5635 0.4843 0.4843 0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36285.25131889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16047228
PAW double counting = 28476.98298302 -27808.07072028
entropy T*S EENTRO = -0.08819096
eigenvalues EBANDS = -2032.76541827
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17760133 eV
energy without entropy = -387.08941037 energy(sigma->0) = -387.14820434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.6841095E-03 (-0.4185190E-04)
number of electron 292.0000016 magnetization 0.0723636
augmentation part -3.3965671 magnetization -0.0082771
Broyden mixing:
rms(total) = 0.12590E-01 rms(broyden)= 0.12565E-01
rms(prec ) = 0.15547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
4.7399 4.3272 2.5075 2.5075 1.8563 1.7499 1.2512 1.2512 0.9797 0.9797
0.8231 0.8231 0.9026 0.8277 0.8277 0.4904 0.4904 0.6391 0.6391 0.3506
0.5671 0.5671 0.4839 0.4839 0.5349 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36285.86596650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16222750
PAW double counting = 28481.00220590 -27812.08974343
entropy T*S EENTRO = -0.08623062
eigenvalues EBANDS = -2032.15537006
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17828544 eV
energy without entropy = -387.09205481 energy(sigma->0) = -387.14954190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.9860170E-04 (-0.4969955E-05)
number of electron 292.0000016 magnetization 0.0726390
augmentation part -3.3967321 magnetization -0.0133894
Broyden mixing:
rms(total) = 0.14062E-01 rms(broyden)= 0.14060E-01
rms(prec ) = 0.17465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
4.7398 4.3083 2.4974 2.4974 2.0592 1.5412 1.2649 1.2649 0.9813 0.9813
0.8229 0.8229 0.8786 0.8175 0.8175 0.4904 0.4904 0.6270 0.6270 0.5290
0.5290 0.5265 0.4838 0.4838 0.3506 0.2291 0.1077 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36285.98122365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16161130
PAW double counting = 28480.69680650 -27811.78405084
entropy T*S EENTRO = -0.08597465
eigenvalues EBANDS = -2032.04014448
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17838404 eV
energy without entropy = -387.09240939 energy(sigma->0) = -387.14972582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4211276E-04 (-0.1321800E-05)
number of electron 292.0000016 magnetization 0.0739802
augmentation part -3.3962218 magnetization -0.0122306
Broyden mixing:
rms(total) = 0.10636E-01 rms(broyden)= 0.10636E-01
rms(prec ) = 0.13218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
4.7393 4.3131 2.5968 2.3145 2.0535 1.5217 1.2470 1.2470 0.7379 0.7379
0.9648 0.9648 0.8229 0.8229 0.9224 0.8196 0.8196 0.4904 0.4904 0.6335
0.6335 0.5737 0.5737 0.5372 0.4840 0.4840 0.3506 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.02209683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16085341
PAW double counting = 28480.38575222 -27811.47295263
entropy T*S EENTRO = -0.08671927
eigenvalues EBANDS = -2031.99777060
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17834193 eV
energy without entropy = -387.09162265 energy(sigma->0) = -387.14943550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.6481706E-04 (-0.1277728E-04)
number of electron 292.0000016 magnetization 0.0766034
augmentation part -3.3947745 magnetization -0.0095586
Broyden mixing:
rms(total) = 0.18868E-02 rms(broyden)= 0.18301E-02
rms(prec ) = 0.20432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
4.7416 4.4372 2.5021 2.3790 2.1135 0.9729 1.4430 1.2481 1.2481 0.9860
0.9860 0.8247 0.8247 0.7656 0.7656 0.9281 0.8119 0.8119 0.4904 0.4904
0.6408 0.6408 0.3506 0.5801 0.5801 0.4840 0.4840 0.5381 0.2291 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.20145667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15903876
PAW double counting = 28478.78895530 -27809.87593952
entropy T*S EENTRO = -0.08865635
eigenvalues EBANDS = -2031.81494004
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17840674 eV
energy without entropy = -387.08975039 energy(sigma->0) = -387.14885463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.1039433E-03 (-0.3931971E-05)
number of electron 292.0000016 magnetization 0.0779552
augmentation part -3.3946535 magnetization -0.0124797
Broyden mixing:
rms(total) = 0.16193E-02 rms(broyden)= 0.16133E-02
rms(prec ) = 0.18115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
4.7438 4.4526 1.8514 2.5830 2.2190 2.2190 1.3667 1.2061 1.2061 0.8935
0.8935 0.9893 0.9893 0.8269 0.8269 0.9281 0.8171 0.8171 0.4904 0.4904
0.6463 0.6463 0.5823 0.5823 0.5387 0.4840 0.4840 0.3506 0.2291 0.1077
0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.25974510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15878981
PAW double counting = 28478.63083390 -27809.71791784
entropy T*S EENTRO = -0.08878931
eigenvalues EBANDS = -2031.75627393
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17851069 eV
energy without entropy = -387.08972138 energy(sigma->0) = -387.14891425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6503235E-04 (-0.2139944E-05)
number of electron 292.0000016 magnetization 0.0794745
augmentation part -3.3943837 magnetization -0.0120740
Broyden mixing:
rms(total) = 0.35566E-02 rms(broyden)= 0.35538E-02
rms(prec ) = 0.42599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
4.7944 4.5591 4.1015 2.7758 2.1570 2.1570 1.2745 1.2745 1.3355 1.3355
0.9974 0.9974 0.8261 0.8261 1.0190 1.0190 0.4904 0.4904 0.8073 0.8073
0.2291 0.6205 0.6205 0.3506 0.6452 0.6452 0.5811 0.5811 0.4840 0.4840
0.5399 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.35303288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15960046
PAW double counting = 28478.67102303 -27809.75835977
entropy T*S EENTRO = -0.08920734
eigenvalues EBANDS = -2031.66319100
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17857572 eV
energy without entropy = -387.08936838 energy(sigma->0) = -387.14883994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2549842E-04 (-0.1229185E-05)
number of electron 292.0000016 magnetization 0.0797729
augmentation part -3.3946540 magnetization -0.0138546
Broyden mixing:
rms(total) = 0.19303E-02 rms(broyden)= 0.19294E-02
rms(prec ) = 0.21586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
6.4162 4.7069 4.6325 2.8383 2.2695 2.2695 1.3693 1.3693 1.4675 1.4675
0.9196 0.9196 0.8264 0.8264 0.9223 0.9223 0.4904 0.4904 0.1077 0.7294
0.7294 0.7282 0.7282 0.7298 0.7298 0.2291 0.3506 0.5948 0.5948 0.4840
0.4840 0.5456 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.35952824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16006611
PAW double counting = 28479.01618337 -27810.10358056
entropy T*S EENTRO = -0.08876799
eigenvalues EBANDS = -2031.65756568
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17860122 eV
energy without entropy = -387.08983323 energy(sigma->0) = -387.14901189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4479356E-05 (-0.1999539E-06)
number of electron 292.0000016 magnetization 0.0797729
augmentation part -3.3946540 magnetization -0.0138546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24695.44953913
-Hartree energ DENC = -36286.35908633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16011342
PAW double counting = 28479.01576083 -27810.10315461
entropy T*S EENTRO = -0.08869946
eigenvalues EBANDS = -2031.65813132
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17860570 eV
energy without entropy = -387.08990624 energy(sigma->0) = -387.14903921
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1183 2 -89.4355 3 -88.9059 4 -89.4180 5 -89.6143
6 -89.6200 7 -89.3349 8 -89.1979 9 -89.3058 10 -89.2141
11 -89.1994 12 -89.3156 13 -89.4037 14 -89.5471 15 -90.1084
16 -89.3145 17 -89.5670 18 -89.3224 19 -89.3673 20 -89.3330
21 -89.7176 22 -89.0518 23 -89.5153 24 -89.3234 25 -89.4217
26 -89.1656 27 -89.1551 28 -89.4607 29 -89.2168 30 -89.3306
31 -89.4344 32 -89.2443 33 -89.4490 34 -89.6908 35 -90.0942
36 -89.4877 37 -89.0955 38 -89.3083 39 -89.3734 40 -90.3096
41 -76.1232 42 -76.3584 43 -75.9688 44 -76.2658 45 -76.3353
46 -76.4147 47 -76.3043 48 -77.0477 49 -76.9766 50 -76.6392
51 -76.7044 52 -76.1502 53 -76.2694 54 -76.9061 55 -95.6804
56 -95.6734 57 -95.7569 58 -94.7691 59 -39.4023 60 -39.2087
61 -39.4162 62 -39.7257 63 -39.7083 64 -40.9364 65 -37.8318
66 -38.1343 67 -41.1008 68 -40.6395 69 -40.2801 70 -39.8156
71 -39.9007 72 -40.2834 73 -36.7331 74 -68.2541
E-fermi : -0.2079 XC(G=0): -5.5274 alpha+bet : -5.6561
Fermi energy: -0.2079374287
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5694 1.00000
2 -21.3863 1.00000
3 -21.1122 1.00000
4 -21.0587 1.00000
5 -20.8737 1.00000
6 -20.7901 1.00000
7 -20.5266 1.00000
8 -20.5075 1.00000
9 -20.4835 1.00000
10 -20.4160 1.00000
11 -20.3404 1.00000
12 -20.2593 1.00000
13 -19.9253 1.00000
14 -19.7505 1.00000
15 -16.2625 1.00000
16 -15.5547 1.00000
17 -15.4084 1.00000
18 -15.3464 1.00000
19 -14.4406 1.00000
20 -11.6608 1.00000
21 -11.0938 1.00000
22 -10.9794 1.00000
23 -10.7629 1.00000
24 -10.6461 1.00000
25 -10.4020 1.00000
26 -10.2618 1.00000
27 -10.2068 1.00000
28 -10.1272 1.00000
29 -9.8286 1.00000
30 -9.7038 1.00000
31 -9.6801 1.00000
32 -9.5886 1.00000
33 -9.4815 1.00000
34 -9.3231 1.00000
35 -9.2566 1.00000
36 -9.1734 1.00000
37 -9.0633 1.00000
38 -9.0001 1.00000
39 -8.9607 1.00000
40 -8.8671 1.00000
41 -8.6238 1.00000
42 -8.5833 1.00000
43 -8.5005 1.00000
44 -8.4071 1.00000
45 -8.2351 1.00000
46 -8.0820 1.00000
47 -7.9460 1.00000
48 -7.7836 1.00000
49 -7.7319 1.00000
50 -7.5361 1.00000
51 -7.3291 1.00000
52 -7.2927 1.00000
53 -7.2098 1.00000
54 -7.0975 1.00000
55 -7.0169 1.00000
56 -6.9720 1.00000
57 -6.8972 1.00000
58 -6.7078 1.00000
59 -6.6020 1.00000
60 -6.4841 1.00000
61 -6.3898 1.00000
62 -6.3510 1.00000
63 -6.2537 1.00000
64 -6.1956 1.00000
65 -6.0733 1.00000
66 -5.9544 1.00000
67 -5.7839 1.00000
68 -5.7378 1.00000
69 -5.6114 1.00000
70 -5.5388 1.00000
71 -5.5138 1.00000
72 -5.4199 1.00000
73 -5.2915 1.00000
74 -5.2216 1.00000
75 -5.1260 1.00000
76 -5.0670 1.00000
77 -5.0503 1.00000
78 -4.9620 1.00000
79 -4.8989 1.00000
80 -4.8398 1.00000
81 -4.7503 1.00000
82 -4.5901 1.00000
83 -4.5089 1.00000
84 -4.4307 1.00000
85 -4.4076 1.00000
86 -4.3922 1.00000
87 -4.2539 1.00000
88 -4.2359 1.00000
89 -4.1812 1.00000
90 -4.1446 1.00000
91 -4.0857 1.00000
92 -4.0615 1.00000
93 -3.9659 1.00000
94 -3.9233 1.00000
95 -3.8668 1.00000
96 -3.8358 1.00000
97 -3.7987 1.00000
98 -3.7200 1.00000
99 -3.6144 1.00000
100 -3.5573 1.00000
101 -3.4570 1.00000
102 -3.4344 1.00000
103 -3.3971 1.00000
104 -3.3496 1.00000
105 -3.3118 1.00000
106 -3.2770 1.00000
107 -3.2170 1.00000
108 -3.0613 1.00000
109 -3.0278 1.00000
110 -2.9957 1.00000
111 -2.9123 1.00000
112 -2.8805 1.00000
113 -2.8255 1.00000
114 -2.7932 1.00000
115 -2.6957 1.00000
116 -2.5278 1.00000
117 -2.5019 1.00000
118 -2.4481 1.00000
119 -2.3762 1.00000
120 -2.3535 1.00000
121 -2.1836 1.00000
122 -2.1338 1.00000
123 -2.0534 1.00000
124 -2.0145 1.00000
125 -1.9691 1.00000
126 -1.8792 1.00000
127 -1.8585 1.00000
128 -1.8129 1.00000
129 -1.7565 1.00000
130 -1.7088 1.00000
131 -1.6795 1.00000
132 -1.6695 1.00000
133 -1.5531 1.00000
134 -1.5264 1.00000
135 -1.4626 1.00000
136 -1.2860 1.00000
137 -1.2238 1.00000
138 -1.1526 1.00000
139 -1.0078 1.00000
140 -0.9597 1.00000
141 -0.9173 1.00000
142 -0.5685 1.01432
143 -0.4104 1.02634
144 -0.3763 0.99993
145 -0.2083 0.50140
146 -0.1494 0.26384
147 -0.1421 0.23752
148 0.2488 -0.00288
149 0.3475 -0.00031
150 0.6584 -0.00000
151 1.0225 -0.00000
152 1.2076 -0.00000
153 1.2921 -0.00000
154 1.3795 -0.00000
155 1.4987 -0.00000
156 1.5331 -0.00000
157 1.5710 -0.00000
158 1.6154 -0.00000
159 1.7017 -0.00000
160 1.8293 -0.00000
161 2.0231 -0.00000
162 2.0487 -0.00000
163 2.0761 -0.00000
164 2.1825 -0.00000
165 2.2212 -0.00000
166 2.2617 -0.00000
167 2.5404 -0.00000
168 2.5666 -0.00000
169 2.6915 -0.00000
170 2.7657 -0.00000
171 2.9030 -0.00000
172 2.9541 -0.00000
173 3.0438 -0.00000
174 3.0675 -0.00000
175 3.0955 -0.00000
176 3.2193 -0.00000
177 3.2598 -0.00000
178 3.3162 -0.00000
179 3.3545 -0.00000
180 3.4558 -0.00000
181 3.5187 -0.00000
182 3.6001 -0.00000
183 3.6693 -0.00000
184 3.7468 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5688 1.00000
2 -21.3851 1.00000
3 -21.0574 1.00000
4 -20.9998 1.00000
5 -20.8698 1.00000
6 -20.8609 1.00000
7 -20.7918 1.00000
8 -20.4966 1.00000
9 -20.4093 1.00000
10 -20.3496 1.00000
11 -20.2500 1.00000
12 -20.2049 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29922.66952-35025.14545 29797.87236 91.59676 300.28821 -141.66503
Hartree 33368.57849-30083.97596 33001.66971 63.50698 203.96075 -93.32216
E(xc) -1101.83725 -1100.99312 -1100.39058 0.20740 0.07395 -0.20310
Local -67277.05754 61158.78603-66742.66370 -151.42163 -491.57099 234.89692
n-local 1472.41758 1463.54431 1462.80146 0.44602 4.87027 1.84753
augment -217.28469 -214.87457 -216.33387 0.84374 -1.72371 -0.83348
Kinetic 3726.03941 3670.77978 3680.97423 -6.09353 -17.38255 -3.95120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.0936097 -15.3108795 0.4977071 -0.9142523 -1.4840732 -3.2305266
in kB 7.6888798 -11.6631726 0.3791320 -0.6964382 -1.1305034 -2.4608769
external PRESSURE = -1.1983869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.318E+02 0.453E+02 -.195E+02 0.319E+02 -.439E+02 0.190E+02 -.122E+00 -.154E+01 0.379E+00 0.747E-04 -.229E-03 -.651E-03
0.243E+02 -.366E+02 0.212E+02 -.233E+02 0.362E+02 -.226E+02 -.101E+01 0.865E+00 0.185E+01 -.851E-03 -.731E-02 0.388E-03
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-----------------------------------------------------------------------------------------------
0.124E+03 0.229E+02 0.394E+02 0.426E-13 0.125E-11 -.426E-13 -.124E+03 -.227E+02 -.395E+02 0.180E-01 -.213E+00 0.547E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14029 11.67111 0.80284 0.030552 -0.053727 -0.105700
0.09263 13.68392 4.65612 -0.006025 0.444277 0.441549
2.10920 11.65534 2.01855 -0.110585 0.024215 0.224683
1.99194 13.59545 3.31267 0.115675 0.508340 -0.364007
0.00000 6.00516 4.68704 -0.252938 -0.213617 1.067114
1.91578 6.00516 3.44091 0.231779 -0.636001 -1.118449
0.00000 7.85188 0.68394 -0.020980 -0.123818 -0.705035
1.91578 7.85188 2.02538 -0.167291 0.463663 0.039506
0.00000 9.78944 4.73287 0.047818 0.016601 0.283186
1.91578 9.78944 3.39507 0.181183 -0.231271 -0.040868
0.03696 11.76698 6.05583 0.011672 -0.023694 -0.111198
0.10422 13.67675 10.37812 0.016925 0.261958 0.100363
1.92463 11.82579 7.50293 -0.005527 0.002621 0.081936
1.82609 13.88194 8.81497 -0.063469 0.271679 -0.194061
1.91578 6.00516 8.85954 -0.483305 0.369072 0.079394
0.00000 7.85188 6.10257 0.025967 0.325964 -0.356906
1.91578 7.85188 7.44401 0.082886 -0.011874 -0.230616
0.00000 9.78944 10.15150 0.381421 -0.353764 0.588980
1.91578 9.78944 8.81370 0.083862 0.272627 -0.370602
3.95796 11.82836 0.53552 0.145687 0.040111 -0.291727
3.89015 13.69145 4.68817 -0.038147 0.873520 0.501291
5.78099 11.70252 2.07742 -0.001892 -0.007217 0.184336
5.81076 13.66374 3.34658 -0.036476 0.218368 -0.258438
3.83155 6.00516 4.68704 -0.022975 0.611544 1.568920
5.74733 6.00516 3.44091 -0.051815 -0.548505 -1.249421
3.83155 7.85188 0.68394 -0.020738 0.580144 -0.312937
5.74733 7.85188 2.02538 0.125058 0.437645 -0.012181
3.83155 9.78944 4.73287 -0.001330 -0.267789 0.424577
5.74733 9.78944 3.39507 -0.106900 -0.165196 -0.010038
3.84935 11.76709 6.11002 -0.002756 -0.034434 -0.077170
3.72384 13.98634 10.19929 -0.030367 0.248446 0.128024
5.80051 11.80628 7.42996 0.018251 -0.006924 0.086519
5.77341 13.54434 9.13979 0.046240 0.367622 -0.200621
3.83155 6.00516 10.10567 -0.012330 -0.978345 1.448924
5.74733 6.00516 8.85954 0.745988 0.438828 -0.549432
5.74733 7.85188 7.44401 -0.135196 0.010422 0.079784
3.83155 9.78944 10.15150 -0.413890 -0.193455 0.517379
5.74733 9.78944 8.81370 -0.183319 -0.153149 -1.193620
0.59481 16.59500 8.67755 -0.058267 0.552232 -0.457643
3.70852 16.78748 5.24801 -2.355263 1.248219 -1.403011
1.42708 15.26366 7.87948 0.140281 -0.448697 0.186608
3.87370 15.21139 5.49733 0.584844 -1.792629 0.088901
0.24722 15.14073 5.49741 -0.386386 -0.902947 -0.098338
2.02247 15.06188 2.39618 -0.065344 -0.815920 -0.191221
0.17500 14.97947 0.63644 -0.057359 -0.244308 -0.178655
5.82266 14.98329 2.27144 0.020029 -0.308969 0.079435
3.83572 15.29888 0.42360 0.032434 -0.267013 -0.184121
5.41081 12.02220 10.09254 -0.103788 -0.162750 0.139882
7.54236 4.64598 5.74320 0.001790 0.058932 -0.029993
1.87823 4.63459 2.39515 0.010728 0.066563 0.021419
1.37581 4.48487 8.57826 0.005289 0.077248 0.022948
5.95562 4.61607 2.48973 -0.004131 0.061589 0.027396
3.90814 4.67277 0.32354 0.006611 0.055617 -0.024745
6.26776 4.57500 8.16628 -0.013582 0.067618 0.025415
4.94031 17.61146 3.85729 0.341187 -0.061340 -0.008613
6.07618 15.72496 8.12345 -0.098360 -0.324444 0.110349
3.78348 17.93311 6.89468 0.201614 0.002209 0.358838
0.37476 18.06220 7.06202 0.019798 -0.373641 0.613324
0.60738 15.08097 6.43077 0.044709 0.068433 -0.092498
1.26026 15.08312 1.69827 0.106899 0.045070 0.127652
7.01800 15.04962 1.23288 -0.007922 0.070259 0.033612
5.05182 15.10221 1.63937 -0.020239 0.079152 0.031051
3.11279 15.32236 1.11413 -0.059072 0.077190 0.102629
6.20662 11.44111 10.25582 -0.004538 -0.008327 0.010510
1.29864 16.39205 4.99475 0.467587 1.064339 -0.379874
2.06232 16.51701 3.52412 0.033307 0.719630 0.501374
7.62756 3.77451 5.31762 0.000234 -0.035931 0.003397
0.97487 4.38493 2.11266 0.004081 -0.029044 0.007424
0.40789 4.36282 8.40530 0.008848 -0.020950 -0.000497
5.32042 4.51758 1.73826 -0.008474 -0.021092 -0.007198
3.13841 4.57834 0.94144 -0.000185 -0.017034 -0.001842
6.55047 4.62319 7.20644 0.001775 -0.014973 -0.005259
2.12868 19.48253 4.42584 -0.125567 -0.918550 0.028279
2.04576 16.95919 4.48067 1.213716 -0.330626 0.449629
-----------------------------------------------------------------------------------
total drift: 0.006380 0.015606 0.011683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.1786056964 eV
energy without entropy= -387.0899062381 energy(sigma->0) = -387.14903921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.2426834E+00 (-0.1244334E+02)
number of electron 291.9999983 magnetization 0.0796565
augmentation part -3.3238505 magnetization -0.0005558
free energy = -0.386935917827E+03 energy without entropy= -0.386861493172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2369687E+01 (-0.2754437E+01)
number of electron 291.9999979 magnetization 0.0777180
augmentation part -3.3593335 magnetization 0.0375813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
0.5902
free energy = -0.389305605221E+03 energy without entropy= -0.389286759617E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1741442E+01 (-0.2168220E+00)
number of electron 291.9999980 magnetization 0.0783693
augmentation part -3.3839351 magnetization 0.0022404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
0.6510 0.6510
free energy = -0.387564163196E+03 energy without entropy= -0.387556246170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.2028606E+00 (-0.9168683E+00)
number of electron 291.9999985 magnetization 0.0764860
augmentation part -3.2840177 magnetization 0.0250530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
0.9517 0.3966 0.3966
free energy = -0.387767023839E+03 energy without entropy= -0.387754572466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3915355E+00 (-0.1116462E-01)
number of electron 291.9999981 magnetization 0.0758607
augmentation part -3.3813430 magnetization 0.0060616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
1.0747 1.0747 0.3609 0.3609
free energy = -0.387375488374E+03 energy without entropy= -0.387361574677E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1027708E+00 (-0.4150831E+00)
number of electron 291.9999985 magnetization 0.0734359
augmentation part -3.2936974 magnetization 0.0329691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
1.5430 1.0372 0.4390 0.4390 0.2177
free energy = -0.387478259134E+03 energy without entropy= -0.387450924694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2104777E+00 (-0.6193235E-01)
number of electron 291.9999983 magnetization 0.0724656
augmentation part -3.3481908 magnetization 0.0081630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
1.7367 0.9811 0.7176 0.4524 0.4524 0.2192
free energy = -0.387267781467E+03 energy without entropy= -0.387178308101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.8285180E-02 (-0.2927017E-02)
number of electron 291.9999983 magnetization 0.0742140
augmentation part -3.3458366 magnetization -0.0248156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.7658 0.9126 0.7019 0.4532 0.4532 0.2119 0.2907
free energy = -0.387276066646E+03 energy without entropy= -0.387181542446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.6481596E-02 (-0.6045824E-02)
number of electron 291.9999982 magnetization 0.0703004
augmentation part -3.3535346 magnetization -0.3741350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.8826 0.9748 0.9748 0.7005 0.4417 0.4417 0.2170 0.1004
free energy = -0.387282548242E+03 energy without entropy= -0.387204232361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.6925310E-02 (-0.3576583E-02)
number of electron 291.9999982 magnetization 0.0674022
augmentation part -3.3601107 magnetization -0.0130624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
2.1419 0.9924 0.9924 0.7340 0.7340 0.4348 0.4348 0.2167 0.1003
free energy = -0.387275622933E+03 energy without entropy= -0.387193359311E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2080804E-02 (-0.9726513E-03)
number of electron 291.9999982 magnetization 0.0615698
augmentation part -3.3539624 magnetization 0.0368755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
2.2281 1.3070 1.3070 0.7567 0.7567 0.6513 0.4344 0.4344 0.2167 0.1003
free energy = -0.387273542129E+03 energy without entropy= -0.387184592709E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.2094252E-02 (-0.1159966E-02)
number of electron 291.9999983 magnetization 0.0555547
augmentation part -3.3468445 magnetization 0.0598821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
2.3179 1.3981 1.3981 0.7491 0.6558 0.6558 0.4317 0.4317 0.4653 0.2167
0.1004
free energy = -0.387275636381E+03 energy without entropy= -0.387181988394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.1893955E-02 (-0.5196556E-03)
number of electron 291.9999983 magnetization 0.0525523
augmentation part -3.3522958 magnetization 0.0902260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
2.3099 1.3771 1.3771 0.6976 0.6976 0.6873 0.4367 0.4367 0.2167 0.3778
0.3778 0.1004
free energy = -0.387273742426E+03 energy without entropy= -0.387183720361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.3845799E-03 (-0.9295057E-04)
number of electron 291.9999983 magnetization 0.0607080
augmentation part -3.3497645 magnetization 0.1145220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
2.4992 1.5657 1.4079 1.4079 0.8160 0.8160 0.6138 0.6138 0.6036 0.4322
0.4322 0.2167 0.1004
free energy = -0.387274127006E+03 energy without entropy= -0.387182794407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.2133294E-02 (-0.2630966E-03)
number of electron 291.9999983 magnetization 0.0737186
augmentation part -3.3451282 magnetization 0.0867806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
2.5324 2.5503 1.4113 1.4113 0.7378 0.7378 0.6784 0.6784 0.6448 0.4326
0.4326 0.2167 0.4331 0.1004
free energy = -0.387276260300E+03 energy without entropy= -0.387182393695E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.1874051E-02 (-0.2841239E-03)
number of electron 291.9999983 magnetization 0.0825478
augmentation part -3.3487433 magnetization 0.0329995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
3.2182 2.5528 1.3433 1.3433 0.9150 0.9150 0.6690 0.6690 0.2167 0.4319
0.4319 0.6949 0.5571 0.5571 0.1004
free energy = -0.387274386249E+03 energy without entropy= -0.387181344202E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.3183158E-03 (-0.2857440E-03)
number of electron 291.9999983 magnetization 0.0853450
augmentation part -3.3522603 magnetization -0.0063828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
3.1667 2.5555 1.3562 1.3562 1.0366 1.0366 0.8176 0.8176 0.2167 0.4318
0.4318 0.6952 0.5712 0.5712 0.5563 0.1004
free energy = -0.387274067933E+03 energy without entropy= -0.387183204216E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1515780E-03 (-0.1363286E-04)
number of electron 291.9999983 magnetization 0.0887240
augmentation part -3.3522751 magnetization -0.0095715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
3.2089 2.5660 1.3655 1.3655 1.1873 1.1873 0.8317 0.8317 0.8324 0.2167
0.4318 0.4318 0.5831 0.5831 0.5889 0.5889 0.1004
free energy = -0.387274219511E+03 energy without entropy= -0.387183516141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5228765E-04 (-0.8670949E-05)
number of electron 291.9999983 magnetization 0.0914046
augmentation part -3.3521072 magnetization -0.0167775
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
3.1844 2.6186 1.2633 1.2633 1.4772 1.1721 1.1721 0.8696 0.8696 0.2167
0.4318 0.4318 0.5862 0.5862 0.7115 0.7115 0.5646 0.1004
free energy = -0.387274271799E+03 energy without entropy= -0.387183415029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1859713E-03 (-0.4327184E-04)
number of electron 291.9999983 magnetization 0.0943901
augmentation part -3.3504661 magnetization -0.0169363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
3.1762 2.7060 1.9458 1.2652 1.2652 1.1022 1.1022 1.1842 0.8315 0.8315
0.7953 0.2167 0.4318 0.4318 0.5919 0.5919 0.5735 0.5735 0.1004
free energy = -0.387274457770E+03 energy without entropy= -0.387182556639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.3915405E-04 (-0.9194395E-05)
number of electron 291.9999983 magnetization 0.0961834
augmentation part -3.3510282 magnetization -0.0179499
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
3.1806 2.7266 1.9779 1.3132 1.3132 1.3185 1.0916 1.0916 0.8097 0.8097
0.7810 0.2167 0.4318 0.4318 0.5893 0.5893 0.5664 0.5664 0.1004 0.4215
free energy = -0.387274418616E+03 energy without entropy= -0.387183064758E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5109012E-05 (-0.1839612E-05)
number of electron 291.9999983 magnetization 0.0961834
augmentation part -3.3510282 magnetization -0.0179499
free energy = -0.387274413507E+03 energy without entropy= -0.387183270841E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0964 2 -89.4413 3 -88.9061 4 -89.4072 5 -89.5614
6 -89.5649 7 -89.2725 8 -89.1445 9 -89.2623 10 -89.1675
11 -89.1527 12 -89.2611 13 -89.3510 14 -89.4592 15 -90.0557
16 -89.2636 17 -89.5132 18 -89.2621 19 -89.3084 20 -89.3441
21 -89.4805 22 -89.0138 23 -89.4801 24 -89.2594 25 -89.3655
26 -89.1151 27 -89.0994 28 -89.4096 29 -89.1665 30 -89.2478
31 -89.3970 32 -89.2199 33 -89.4159 34 -89.6408 35 -90.0427
36 -89.4351 37 -89.0531 38 -89.2605 39 -89.3600 40 -90.5215
41 -76.1353 42 -76.1429 43 -76.2040 44 -76.5531 45 -76.4108
46 -76.5630 47 -76.4464 48 -77.0115 49 -76.9430 50 -76.6029
51 -76.6745 52 -76.1109 53 -76.2359 54 -76.8738 55 -95.8292
56 -95.7126 57 -95.7587 58 -95.0836 59 -39.5535 60 -39.5979
61 -39.4824 62 -39.8351 63 -39.7674 64 -40.9111 65 -38.5514
66 -38.8452 67 -41.0300 68 -40.5854 69 -40.2469 70 -39.7604
71 -39.8552 72 -40.2383 73 -36.3231 74 -68.4964
E-fermi : -0.1504 XC(G=0): -5.4830 alpha+bet : -5.6561
Fermi energy: -0.1503954735
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5131 1.00000
2 -21.3490 1.00000
3 -21.3322 1.00000
4 -21.0227 1.00000
5 -20.8357 1.00000
6 -20.8178 1.00000
7 -20.7629 1.00000
8 -20.6748 1.00000
9 -20.6673 1.00000
10 -20.4478 1.00000
11 -20.2213 1.00000
12 -20.1977 1.00000
13 -20.0868 1.00000
14 -19.8822 1.00000
15 -16.9451 1.00000
16 -15.8394 1.00000
17 -15.5173 1.00000
18 -15.3917 1.00000
19 -14.8407 1.00000
20 -11.6027 1.00000
21 -11.0287 1.00000
22 -10.9186 1.00000
23 -10.7092 1.00000
24 -10.6050 1.00000
25 -10.3462 1.00000
26 -10.2449 1.00000
27 -10.1645 1.00000
28 -10.0509 1.00000
29 -9.8301 1.00000
30 -9.7104 1.00000
31 -9.6387 1.00000
32 -9.6047 1.00000
33 -9.4827 1.00000
34 -9.3234 1.00000
35 -9.2427 1.00000
36 -9.1868 1.00000
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38 -9.0344 1.00000
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50 -7.6242 1.00000
51 -7.4381 1.00000
52 -7.3326 1.00000
53 -7.2453 1.00000
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55 -7.0879 1.00000
56 -6.9955 1.00000
57 -6.8914 1.00000
58 -6.8305 1.00000
59 -6.6066 1.00000
60 -6.4751 1.00000
61 -6.3701 1.00000
62 -6.3534 1.00000
63 -6.2852 1.00000
64 -6.2033 1.00000
65 -6.0685 1.00000
66 -5.9467 1.00000
67 -5.8087 1.00000
68 -5.7434 1.00000
69 -5.6843 1.00000
70 -5.6586 1.00000
71 -5.5396 1.00000
72 -5.4511 1.00000
73 -5.2663 1.00000
74 -5.1777 1.00000
75 -5.1459 1.00000
76 -5.0868 1.00000
77 -5.0566 1.00000
78 -4.9944 1.00000
79 -4.9587 1.00000
80 -4.8814 1.00000
81 -4.8160 1.00000
82 -4.6621 1.00000
83 -4.5372 1.00000
84 -4.4916 1.00000
85 -4.4483 1.00000
86 -4.3972 1.00000
87 -4.3639 1.00000
88 -4.2737 1.00000
89 -4.2635 1.00000
90 -4.1894 1.00000
91 -4.1540 1.00000
92 -4.0603 1.00000
93 -3.9923 1.00000
94 -3.9767 1.00000
95 -3.9299 1.00000
96 -3.8963 1.00000
97 -3.8474 1.00000
98 -3.7843 1.00000
99 -3.7525 1.00000
100 -3.5963 1.00000
101 -3.5440 1.00000
102 -3.4596 1.00000
103 -3.4114 1.00000
104 -3.3599 1.00000
105 -3.3270 1.00000
106 -3.2413 1.00000
107 -3.1954 1.00000
108 -3.0877 1.00000
109 -3.0667 1.00000
110 -3.0176 1.00000
111 -2.9650 1.00000
112 -2.9280 1.00000
113 -2.8805 1.00000
114 -2.7717 1.00000
115 -2.7307 1.00000
116 -2.5959 1.00000
117 -2.5456 1.00000
118 -2.4229 1.00000
119 -2.3997 1.00000
120 -2.3255 1.00000
121 -2.3155 1.00000
122 -2.1589 1.00000
123 -2.0760 1.00000
124 -2.0212 1.00000
125 -1.9267 1.00000
126 -1.9102 1.00000
127 -1.8867 1.00000
128 -1.8040 1.00000
129 -1.7692 1.00000
130 -1.7032 1.00000
131 -1.6555 1.00000
132 -1.6215 1.00000
133 -1.4994 1.00000
134 -1.4706 1.00000
135 -1.4348 1.00000
136 -1.2263 1.00000
137 -1.1674 1.00000
138 -1.0882 1.00000
139 -0.9531 1.00000
140 -0.8642 1.00000
141 -0.7978 1.00002
142 -0.4885 1.01896
143 -0.3839 1.03491
144 -0.3167 0.99773
145 -0.1208 0.37609
146 -0.1016 0.30001
147 -0.0713 0.19260
148 0.3186 -0.00225
149 0.4044 -0.00031
150 0.7163 -0.00000
151 1.0885 -0.00000
152 1.2635 -0.00000
153 1.3504 -0.00000
154 1.4434 -0.00000
155 1.5613 -0.00000
156 1.6020 -0.00000
157 1.6347 -0.00000
158 1.6744 -0.00000
159 1.7662 -0.00000
160 1.9005 -0.00000
161 2.0973 -0.00000
162 2.1204 -0.00000
163 2.1385 -0.00000
164 2.2402 -0.00000
165 2.2865 -0.00000
166 2.3226 -0.00000
167 2.5970 -0.00000
168 2.6267 -0.00000
169 2.7481 -0.00000
170 2.8334 -0.00000
171 2.9687 -0.00000
172 3.0120 -0.00000
173 3.1040 -0.00000
174 3.1278 -0.00000
175 3.1732 -0.00000
176 3.2729 -0.00000
177 3.3188 -0.00000
178 3.3751 -0.00000
179 3.4106 -0.00000
180 3.5108 -0.00000
181 3.5867 -0.00000
182 3.6509 -0.00000
183 3.7397 -0.00000
184 3.8002 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5113 1.00000
2 -21.3477 1.00000
3 -21.2293 1.00000
4 -21.0827 1.00000
5 -21.0214 1.00000
6 -20.8321 1.00000
7 -20.7642 1.00000
8 -20.6723 1.00000
9 -20.4607 1.00000
10 -20.4242 1.00000
11 -20.2719 1.00000
12 -20.2123 1.00000
13 -20.0949 1.00000
14 -19.8827 1.00000
15 -16.9435 1.00000
16 -15.8393 1.00000
17 -15.4928 1.00000
18 -15.4262 1.00000
19 -14.8344 1.00000
20 -11.3410 1.00000
21 -11.0303 1.00000
22 -10.8872 1.00000
23 -10.5899 1.00000
24 -10.5207 1.00000
25 -10.3220 1.00000
26 -10.2835 1.00000
27 -10.1646 1.00000
28 -10.0959 1.00000
29 -10.0388 1.00000
30 -9.8960 1.00000
31 -9.8354 1.00000
32 -9.7176 1.00000
33 -9.6701 1.00000
34 -9.5992 1.00000
35 -9.3433 1.00000
36 -9.2916 1.00000
37 -9.1628 1.00000
38 -9.0469 1.00000
39 -8.9440 1.00000
40 -8.8704 1.00000
41 -8.7999 1.00000
42 -8.7132 1.00000
43 -8.5219 1.00000
44 -8.4615 1.00000
45 -8.1016 1.00000
46 -8.0831 1.00000
47 -7.9884 1.00000
48 -7.8434 1.00000
49 -7.7294 1.00000
50 -7.6447 1.00000
51 -7.5365 1.00000
52 -7.4166 1.00000
53 -7.2984 1.00000
54 -7.1733 1.00000
55 -6.9030 1.00000
56 -6.8096 1.00000
57 -6.7308 1.00000
58 -6.4529 1.00000
59 -6.3279 1.00000
60 -6.2355 1.00000
61 -6.2235 1.00000
62 -6.0808 1.00000
63 -5.9351 1.00000
64 -5.8444 1.00000
65 -5.7903 1.00000
66 -5.7549 1.00000
67 -5.6579 1.00000
68 -5.5854 1.00000
69 -5.4513 1.00000
70 -5.3898 1.00000
71 -5.3581 1.00000
72 -5.2931 1.00000
73 -5.2515 1.00000
74 -5.1070 1.00000
75 -5.0580 1.00000
76 -5.0135 1.00000
77 -4.9423 1.00000
78 -4.9035 1.00000
79 -4.8859 1.00000
80 -4.7602 1.00000
81 -4.7326 1.00000
82 -4.7031 1.00000
83 -4.6055 1.00000
84 -4.5939 1.00000
85 -4.5579 1.00000
86 -4.5133 1.00000
87 -4.4373 1.00000
88 -4.3911 1.00000
89 -4.3436 1.00000
90 -4.2285 1.00000
91 -4.2037 1.00000
92 -4.1644 1.00000
93 -4.1028 1.00000
94 -3.9905 1.00000
95 -3.9223 1.00000
96 -3.8853 1.00000
97 -3.8293 1.00000
98 -3.8050 1.00000
99 -3.7715 1.00000
100 -3.6978 1.00000
101 -3.6589 1.00000
102 -3.5457 1.00000
103 -3.4572 1.00000
104 -3.4055 1.00000
105 -3.3641 1.00000
106 -3.3405 1.00000
107 -3.2334 1.00000
108 -3.2231 1.00000
109 -3.1781 1.00000
110 -3.1202 1.00000
111 -3.0856 1.00000
112 -3.0164 1.00000
113 -2.9448 1.00000
114 -2.9069 1.00000
115 -2.7884 1.00000
116 -2.7708 1.00000
117 -2.6993 1.00000
118 -2.6688 1.00000
119 -2.6060 1.00000
120 -2.5595 1.00000
121 -2.4576 1.00000
122 -2.4459 1.00000
123 -2.3636 1.00000
124 -2.3008 1.00000
125 -2.2412 1.00000
126 -2.2199 1.00000
127 -2.0927 1.00000
128 -2.0576 1.00000
129 -1.9747 1.00000
130 -1.8639 1.00000
131 -1.7855 1.00000
132 -1.7153 1.00000
133 -1.6417 1.00000
134 -1.5387 1.00000
135 -1.5224 1.00000
136 -1.4346 1.00000
137 -1.3580 1.00000
138 -1.3425 1.00000
139 -1.2768 1.00000
140 -1.2251 1.00000
141 -0.9425 1.00000
142 -0.9181 1.00000
143 -0.7271 1.00018
144 -0.5201 1.01263
145 -0.3789 1.03429
146 -0.2136 0.75329
147 -0.1376 0.44609
148 -0.1299 0.41368
149 0.3860 -0.00049
150 0.7762 -0.00000
151 1.0771 -0.00000
152 1.3699 -0.00000
153 1.4657 -0.00000
154 1.7176 -0.00000
155 1.7455 -0.00000
156 2.0119 -0.00000
157 2.1124 -0.00000
158 2.1848 -0.00000
159 2.4205 -0.00000
160 2.5159 -0.00000
161 2.5501 -0.00000
162 2.6246 -0.00000
163 2.7047 -0.00000
164 2.7474 -0.00000
165 2.8298 -0.00000
166 2.9253 -0.00000
167 2.9997 -0.00000
168 3.0923 -0.00000
169 3.1134 -0.00000
170 3.1594 -0.00000
171 3.1847 -0.00000
172 3.2966 -0.00000
173 3.3469 -0.00000
174 3.3904 -0.00000
175 3.4892 -0.00000
176 3.5473 -0.00000
177 3.5958 -0.00000
178 3.6977 -0.00000
179 3.7622 -0.00000
180 3.8768 -0.00000
181 3.9118 -0.00000
182 3.9691 -0.00000
183 4.0267 -0.00000
184 4.0891 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5129 1.00000
2 -21.3486 1.00000
3 -21.3317 1.00000
4 -21.0243 1.00000
5 -20.8329 1.00000
6 -20.8177 1.00000
7 -20.7638 1.00000
8 -20.6751 1.00000
9 -20.6689 1.00000
10 -20.4475 1.00000
11 -20.2214 1.00000
12 -20.1936 1.00000
13 -20.0860 1.00000
14 -19.8846 1.00000
15 -16.9451 1.00000
16 -15.8395 1.00000
17 -15.5173 1.00000
18 -15.3917 1.00000
19 -14.8406 1.00000
20 -11.4558 1.00000
21 -11.2852 1.00000
22 -10.9048 1.00000
23 -10.8566 1.00000
24 -10.6342 1.00000
25 -10.2669 1.00000
26 -10.1757 1.00000
27 -9.9758 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30014.20817-35117.85377 29892.28873 91.32344 303.74572 -117.03283
Hartree 33440.56426-30155.43314 33081.84893 61.68044 196.46431 -89.55555
E(xc) -1102.74285 -1102.13142 -1101.45915 0.14561 -0.02107 -0.28758
Local -67434.42628 61316.98476-66916.39208 -148.60085 -485.91196 208.57256
n-local 1471.32005 1462.76680 1463.41138 1.07906 6.20674 4.40796
augment -216.95087 -214.70315 -216.51248 0.92526 -1.84703 -1.03034
Kinetic 3723.57060 3684.62311 3684.83523 -6.92703 -18.66874 -4.97454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.1111748 -9.1787150 4.5886605 -0.3740588 -0.0320264 0.0996768
in kB 9.2257746 -6.9919522 3.4954452 -0.2849420 -0.0243963 0.0759295
external PRESSURE = 1.9097559 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.799E+01 -.456E+03 -.123E+03 -.589E+01 0.459E+03 0.135E+03 -.197E+01 -.328E+01 -.116E+02 -.404E-02 -.469E-01 0.149E-01
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0.781E+02 -.403E+03 0.277E+02 -.898E+02 0.431E+03 -.408E+02 0.117E+02 -.273E+02 0.141E+02 -.167E-01 -.105E+00 0.748E-02
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-.279E+02 -.467E+03 -.101E+02 0.495E+02 0.487E+03 0.162E+02 -.218E+02 -.197E+02 -.663E+01 0.294E-02 -.862E-01 -.841E-02
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0.298E+02 -.901E+00 0.320E+02 -.495E+02 0.866E+01 -.369E+02 0.195E+02 -.764E+01 0.493E+01 0.608E-03 -.577E-01 0.788E-02
-.125E+02 0.584E+03 -.201E+02 0.999E+01 -.571E+03 0.508E+02 0.250E+01 -.131E+02 -.307E+02 -.117E-02 0.562E-01 -.449E-02
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0.681E+02 0.630E+03 -.341E+02 -.716E+02 -.658E+03 0.538E+02 0.361E+01 0.281E+02 -.197E+02 -.197E-02 0.562E-01 -.227E-02
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0.819E+02 -.588E+03 -.405E+02 -.837E+02 0.590E+03 0.390E+02 0.160E+01 -.187E+01 0.150E+01 0.651E-02 -.861E-01 0.188E-01
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0.455E+02 -.868E+03 -.193E+02 -.455E+02 0.870E+03 0.180E+02 0.282E-01 -.163E+01 0.129E+01 -.362E-01 -.856E-01 0.781E-01
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0.408E+02 -.891E+02 0.370E+02 -.459E+02 0.904E+02 -.413E+02 0.527E+01 -.118E+01 0.446E+01 0.831E-03 -.140E-01 -.175E-02
0.379E+02 -.962E+02 -.273E+02 -.424E+02 0.967E+02 0.319E+02 0.485E+01 -.484E+00 -.486E+01 0.653E-03 -.142E-01 -.295E-02
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0.457E+02 -.844E+02 -.119E+02 -.507E+02 0.819E+02 0.149E+02 0.514E+01 0.314E+01 -.295E+01 -.113E-01 -.279E-01 0.655E-02
0.116E+02 -.972E+02 0.659E+02 -.119E+02 0.950E+02 -.725E+02 0.422E+00 0.260E+01 0.643E+01 -.123E-02 -.281E-01 -.145E-01
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0.713E+02 0.124E+03 0.295E+02 -.786E+02 -.127E+03 -.319E+02 0.734E+01 0.226E+01 0.242E+01 0.515E-03 0.107E-01 0.582E-03
0.529E+02 0.115E+03 0.393E+01 -.603E+02 -.116E+03 -.522E+01 0.740E+01 0.123E+01 0.129E+01 0.209E-03 0.968E-02 0.120E-03
0.345E+02 0.112E+03 0.516E+02 -.393E+02 -.113E+03 -.575E+02 0.485E+01 0.990E+00 0.594E+01 0.293E-03 0.103E-01 0.198E-02
0.527E+02 0.110E+03 -.358E+02 -.585E+02 -.111E+03 0.406E+02 0.583E+01 0.967E+00 -.485E+01 -.190E-04 0.953E-02 0.126E-02
0.853E+00 0.955E+02 0.595E+02 0.118E+01 -.954E+02 -.664E+02 -.204E+01 -.102E+00 0.697E+01 -.808E-03 0.937E-02 -.755E-03
0.544E+01 -.115E+03 0.121E+02 -.552E+01 0.114E+03 -.121E+02 0.313E-01 -.231E-01 -.114E-02 -.969E-03 -.234E-02 -.716E-03
0.664E+02 -.596E+03 0.709E+02 -.709E+02 0.614E+03 -.700E+02 0.247E+01 -.175E+02 -.175E+01 -.199E-02 -.168E+00 0.342E-03
-----------------------------------------------------------------------------------------------
0.118E+03 0.574E+02 0.408E+02 0.000E+00 -.171E-11 0.199E-12 -.118E+03 -.556E+02 -.410E+02 0.801E-01 -.186E+01 0.193E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14176 11.66851 0.79774 0.033489 -0.003972 -0.108798
0.09234 13.70535 4.67742 -0.175819 -1.117120 -0.528755
2.10387 11.65651 2.02938 -0.105832 0.109001 0.214604
1.99752 13.61997 3.29511 0.113768 -0.673045 0.302411
0.00000 6.00516 4.68704 -0.250563 -0.162735 1.028509
1.91578 6.00516 3.44091 0.235728 -0.581336 -1.079141
0.00000 7.85188 0.68394 -0.022723 -0.129201 -0.709282
1.91578 7.85188 2.02538 -0.168992 0.462815 0.035982
0.00000 9.78944 4.73287 0.039615 0.009234 0.278253
1.91578 9.78944 3.39507 0.189698 -0.267515 -0.019327
0.03752 11.76584 6.05046 0.025539 0.002546 -0.091867
0.10504 13.68939 10.38296 -0.022332 -0.287048 -0.329849
1.92437 11.82591 7.50689 0.008422 0.017090 0.082737
1.82303 13.89504 8.80561 0.114823 -0.327179 0.283394
1.91578 6.00516 8.85954 -0.450747 0.471888 0.099274
0.00000 7.85188 6.10257 0.025984 0.324151 -0.350661
1.91578 7.85188 7.44401 0.084815 -0.012434 -0.232876
0.00000 9.78944 10.15150 0.386542 -0.379451 0.569770
1.91578 9.78944 8.81370 0.073504 0.269781 -0.364439
3.96499 11.83029 0.52145 0.160538 0.077997 -0.262191
3.88831 13.73359 4.71235 -0.003780 -1.320358 -0.636481
5.78090 11.70217 2.08632 0.034800 0.032049 0.176277
5.80900 13.67427 3.33411 -0.042946 -0.432467 0.218220
3.83155 6.00516 4.68704 -0.023756 0.622240 1.560383
5.74733 6.00516 3.44091 -0.064427 -0.488711 -1.209609
3.83155 7.85188 0.68394 -0.019841 0.584485 -0.305521
5.74733 7.85188 2.02538 0.127376 0.439007 -0.014529
3.83155 9.78944 4.73287 0.002224 -0.272411 0.438972
5.74733 9.78944 3.39507 -0.109050 -0.203435 0.009734
3.84922 11.76543 6.10630 -0.013482 0.017162 -0.166804
3.72238 13.99833 10.20546 -0.053229 -0.379354 -0.450925
5.80139 11.80594 7.43414 0.000604 0.010350 0.075128
5.77564 13.56207 9.13012 -0.012825 0.201018 -0.031730
3.83155 6.00516 10.10567 -0.017842 -0.926196 1.410990
5.74733 6.00516 8.85954 0.725973 0.513558 -0.512900
5.74733 7.85188 7.44401 -0.137814 0.009537 0.068970
3.83155 9.78944 10.15150 -0.454634 -0.251388 0.486389
5.74733 9.78944 8.81370 -0.168556 -0.153806 -1.178678
0.59200 16.62165 8.65547 0.125934 0.005596 0.167563
3.59490 16.84770 5.18033 2.108792 -1.354289 1.337633
1.43384 15.24201 7.88848 -0.189690 0.354093 -0.388516
3.90192 15.12490 5.50161 -0.022724 3.378702 0.782552
0.22858 15.09717 5.49267 -0.014242 0.752442 0.998654
2.01932 15.02252 2.38696 0.193170 0.420675 -0.514210
0.17223 14.96769 0.62782 -0.206716 0.296960 0.392068
5.82363 14.96839 2.27527 -0.150414 0.329840 -0.527514
3.83728 15.28600 0.41472 -0.295478 0.343853 0.711000
5.40581 12.01435 10.09929 -0.149315 0.067518 0.044002
7.54244 4.64883 5.74175 0.008052 -0.148686 -0.043700
1.87875 4.63780 2.39618 -0.060576 -0.017641 -0.044874
1.37606 4.48860 8.57937 -0.065510 -0.038302 -0.004274
5.95542 4.61904 2.49106 -0.042528 -0.017993 -0.075208
3.90846 4.67545 0.32234 -0.032134 -0.009999 0.051001
6.26710 4.57826 8.16750 0.033117 -0.015848 -0.068226
4.95677 17.60850 3.85687 -0.001203 -0.179172 0.127785
6.07144 15.70931 8.12878 -0.111731 -0.252368 0.017281
3.79320 17.93322 6.91199 0.006607 -0.438149 -0.376193
0.37572 18.04417 7.09161 -0.020142 -0.018563 0.036201
0.60954 15.08427 6.42631 -0.030639 0.039210 -0.233948
1.26542 15.08530 1.70443 -0.168859 -0.025748 -0.174564
7.01762 15.05301 1.23450 0.144882 0.010554 -0.114415
5.05084 15.10603 1.64087 0.162361 0.031013 0.134882
3.10994 15.32608 1.11908 0.318022 0.020023 -0.295416
6.20641 11.44071 10.25633 0.026554 -0.050130 0.049234
1.32119 16.44340 4.97643 0.122458 0.610849 0.107499
2.06393 16.55173 3.54830 0.157075 0.399375 -0.131956
7.62757 3.77278 5.31779 -0.012466 0.116886 0.067624
0.97507 4.38353 2.11302 0.076326 -0.000960 0.033052
0.40832 4.36181 8.40528 0.042495 -0.006756 0.008276
5.32001 4.51657 1.73792 0.041241 -0.002535 0.055525
3.13840 4.57752 0.94135 0.041335 -0.002414 -0.036372
6.55055 4.62247 7.20619 -0.015239 -0.005443 0.046442
2.12868 19.48253 4.42584 -0.053226 -0.430492 0.037716
2.10431 16.94324 4.50236 -2.029843 0.033148 -0.932240
-----------------------------------------------------------------------------------
total drift: 0.010311 0.027105 0.015137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.2744135068 eV
energy without entropy= -387.1832708412 energy(sigma->0) = -387.24403262
d Force = 0.4372283E-01[-0.103E+01, 0.112E+01] d Energy = 0.9580781E-01-0.521E-01
d Force =-0.9338113E+02[-0.982E+02,-0.885E+02] d Ewald =-0.9324666E+02-0.134E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.095808 1 .order -0.043723 -1.118375 1.030929
(g-gl).g = 0.112E+01 g.g = 0.112E+01 gl.gl = 0.000E+00
g(Force) = 0.112E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.55623 (harmonic = 0.52034) maximal distance =0.03349492
next E = -387.498608 (d E = -0.32000)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1637703E+00 (-0.2464389E+01)
number of electron 292.0000001 magnetization 0.0998627
augmentation part -3.3735263 magnetization -0.0226490
free energy = -0.387438188961E+03 energy without entropy= -0.387378530943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.9801543E+00 (-0.1043819E+01)
number of electron 292.0000006 magnetization 0.0995298
augmentation part -3.2988055 magnetization 0.0112823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
0.3043
free energy = -0.388418343213E+03 energy without entropy= -0.388379725478E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.8944935E+00 (-0.3849739E-01)
number of electron 292.0000002 magnetization 0.1006123
augmentation part -3.3767547 magnetization -0.0216263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
0.9173 0.2224
free energy = -0.387523849747E+03 energy without entropy= -0.387447442703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1354070E-01 (-0.5831610E-01)
number of electron 292.0000003 magnetization 0.1027219
augmentation part -3.3450981 magnetization -0.0258770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
0.9261 0.7273 0.1929
free energy = -0.387537390449E+03 energy without entropy= -0.387434607296E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1813083E-01 (-0.5831505E-01)
number of electron 292.0000001 magnetization 0.1085719
augmentation part -3.3892652 magnetization -0.1333675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
0.9517 0.6090 0.2706 0.1662
free energy = -0.387519259615E+03 energy without entropy= -0.387469257979E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.7204659E-02 (-0.3801764E-01)
number of electron 292.0000003 magnetization 0.1049273
augmentation part -3.3607635 magnetization -0.6525690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.0472 0.6538 0.6538 0.1820 0.0976
free energy = -0.387526464274E+03 energy without entropy= -0.387454970458E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.1288618E-01 (-0.5075034E-02)
number of electron 292.0000004 magnetization 0.1033518
augmentation part -3.3528150 magnetization -0.3155226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
1.7389 1.0136 0.3904 0.3904 0.1810 0.1128
free energy = -0.387513578099E+03 energy without entropy= -0.387416286996E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.5938313E-02 (-0.3554058E-01)
number of electron 292.0000001 magnetization 0.1039298
augmentation part -3.3920864 magnetization -0.0035080
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.8561 0.9812 0.9812 0.3672 0.3672 0.1807 0.1126
free energy = -0.387507639785E+03 energy without entropy= -0.387449532549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.2453983E-02 (-0.2816977E-01)
number of electron 292.0000003 magnetization 0.1045823
augmentation part -3.3547919 magnetization 0.0072528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.1232 1.0229 1.0229 0.1805 0.3922 0.3922 0.4717 0.1126
free energy = -0.387505185802E+03 energy without entropy= -0.387402878083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1037838E-01 (-0.5321975E-02)
number of electron 292.0000002 magnetization 0.1038104
augmentation part -3.3725922 magnetization -0.0240468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.1524 1.1634 1.1634 0.5976 0.5976 0.1805 0.3745 0.3745 0.1126
free energy = -0.387494807422E+03 energy without entropy= -0.387405917555E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1594917E-02 (-0.1000202E-02)
number of electron 292.0000003 magnetization 0.1023506
augmentation part -3.3656603 magnetization 0.0194911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7458
2.1543 1.1944 1.1944 0.7304 0.7304 0.3950 0.3950 0.1805 0.3715 0.1126
free energy = -0.387496402339E+03 energy without entropy= -0.387399902574E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1088740E-02 (-0.3805028E-03)
number of electron 292.0000002 magnetization 0.0998513
augmentation part -3.3706587 magnetization 0.0186741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.1362 1.2000 1.2000 0.8432 0.8432 0.5307 0.5307 0.1805 0.3898 0.3898
0.1126
free energy = -0.387495313600E+03 energy without entropy= -0.387403857500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.2306648E-03 (-0.7027774E-04)
number of electron 292.0000002 magnetization 0.1030905
augmentation part -3.3695523 magnetization 0.0502799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
2.1508 1.4656 1.3117 1.3117 1.0064 1.0064 0.6139 0.1805 0.3965 0.3965
0.4679 0.1126
free energy = -0.387495544265E+03 energy without entropy= -0.387402844730E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1370642E-04 (-0.2387381E-04)
number of electron 292.0000002 magnetization 0.1103832
augmentation part -3.3696888 magnetization 0.0373003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
2.6023 2.2294 1.5432 1.3488 1.0028 1.0028 0.1126 0.1805 0.5826 0.5826
0.3955 0.3955 0.4302
free energy = -0.387495530558E+03 energy without entropy= -0.387402661226E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1358711E-04 (-0.7203270E-04)
number of electron 292.0000002 magnetization 0.1155878
augmentation part -3.3699380 magnetization 0.0038261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
3.1841 2.4094 1.7665 1.2055 1.0187 1.0187 0.1126 0.7216 0.7216 0.1805
0.3967 0.3967 0.4656 0.4971
free energy = -0.387495516971E+03 energy without entropy= -0.387402308990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1021606E-03 (-0.2877705E-04)
number of electron 292.0000002 magnetization 0.1199926
augmentation part -3.3707306 magnetization -0.0148962
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
3.1354 2.3238 1.7346 1.3027 1.3027 1.1925 0.1126 0.8607 0.8607 0.1805
0.3964 0.3964 0.4508 0.6391 0.6391
free energy = -0.387495414811E+03 energy without entropy= -0.387403112890E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2193323E-04 (-0.1164419E-04)
number of electron 292.0000002 magnetization 0.1230431
augmentation part -3.3704521 magnetization -0.0213872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
3.1719 2.3633 1.4042 1.4042 1.3669 1.3669 0.9295 0.9295 0.1126 0.1805
0.6195 0.6195 0.3965 0.3965 0.4663 0.4871
free energy = -0.387495436744E+03 energy without entropy= -0.387403431971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.9954856E-06 (-0.2241625E-05)
number of electron 292.0000002 magnetization 0.1230431
augmentation part -3.3704521 magnetization -0.0213872
free energy = -0.387495435748E+03 energy without entropy= -0.387403540138E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1081 2 -89.4328 3 -88.9096 4 -89.4056 5 -89.5876
6 -89.5921 7 -89.3038 8 -89.1711 9 -89.2845 10 -89.1912
11 -89.1747 12 -89.2867 13 -89.3764 14 -89.4997 15 -90.0820
16 -89.2890 17 -89.5402 18 -89.2913 19 -89.3368 20 -89.3433
21 -89.5853 22 -89.0327 23 -89.4905 24 -89.2902 25 -89.3931
26 -89.1402 27 -89.1268 28 -89.4350 29 -89.1916 30 -89.2871
31 -89.4156 32 -89.2331 33 -89.4330 34 -89.6659 35 -90.0684
36 -89.4618 37 -89.0746 38 -89.2842 39 -89.3628 40 -90.4350
41 -76.1285 42 -76.2306 43 -76.0830 44 -76.4137 45 -76.3755
46 -76.4945 47 -76.3828 48 -77.0319 49 -76.9599 50 -76.6209
51 -76.6904 52 -76.1301 53 -76.2533 54 -76.8907 55 -95.7624
56 -95.6934 57 -95.7596 58 -94.9367 59 -39.4776 60 -39.4176
61 -39.4504 62 -39.7839 63 -39.7363 64 -40.9250 65 -38.2000
66 -38.4978 67 -41.0637 68 -40.6119 69 -40.2646 70 -39.7874
71 -39.8782 72 -40.2611 73 -36.5274 74 -68.3499
E-fermi : -0.1787 XC(G=0): -5.5038 alpha+bet : -5.6561
Fermi energy: -0.1787114117
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.666 37.214 -0.005 0.002 -0.001 -0.010 0.004 -0.001
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0.003 0.004 0.001 7.989 0.001 0.002 14.906 0.002
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29973.13368-35077.64921 29850.58334 90.74404 301.97960 -128.36604
Hartree 33408.49997-30124.02560 33046.09088 62.41533 199.92163 -91.22451
E(xc) -1102.26211 -1101.52862 -1100.91293 0.17349 0.02361 -0.24352
Local -67364.07580 61247.79704-66839.06061 -149.04645 -488.34982 220.46369
n-local 1471.43599 1462.47354 1462.92048 0.77856 5.55749 3.15749
augment -217.05773 -214.72901 -216.39929 0.89704 -1.79028 -0.94541
Kinetic 3724.35112 3678.01732 3682.65713 -6.54549 -18.09588 -4.51266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.5932233 -13.0764283 2.4471003 -0.5834880 -0.7536520 -1.6709578
in kB 8.0694641 -9.9610633 1.8640963 -0.4444762 -0.5740998 -1.2728641
external PRESSURE = -0.0091677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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)
-----------------------------------------------------------------------------------
0.14111 11.66966 0.80001 0.032334 -0.028738 -0.111283
0.09247 13.69584 4.66797 -0.091649 -0.337236 -0.051171
2.10624 11.65599 2.02457 -0.109183 0.071989 0.221970
1.99504 13.60909 3.30290 0.115373 -0.103596 -0.015068
0.00000 6.00516 4.68704 -0.251811 -0.185495 1.046121
1.91578 6.00516 3.44091 0.233892 -0.606230 -1.096234
0.00000 7.85188 0.68394 -0.022007 -0.124461 -0.705260
1.91578 7.85188 2.02538 -0.167518 0.462359 0.037749
0.00000 9.78944 4.73287 0.042741 0.013267 0.282572
1.91578 9.78944 3.39507 0.186252 -0.251292 -0.031401
0.03727 11.76635 6.05284 0.019548 -0.008945 -0.103804
0.10467 13.68378 10.38081 -0.004307 -0.031043 -0.126999
1.92449 11.82586 7.50513 0.002160 0.009992 0.084691
1.82439 13.88923 8.80976 0.029229 -0.038465 0.054147
1.91578 6.00516 8.85954 -0.464473 0.425461 0.088839
0.00000 7.85188 6.10257 0.026150 0.324249 -0.354273
1.91578 7.85188 7.44401 0.083886 -0.012665 -0.230675
0.00000 9.78944 10.15150 0.384100 -0.367661 0.578285
1.91578 9.78944 8.81370 0.078557 0.271450 -0.367974
3.96187 11.82943 0.52769 0.157885 0.061337 -0.281619
3.88913 13.71489 4.70162 -0.010882 -0.107103 -0.007317
5.78094 11.70233 2.08237 0.019999 0.014979 0.183458
5.80978 13.66960 3.33965 -0.044507 -0.133210 0.009354
3.83155 6.00516 4.68704 -0.023577 0.618012 1.563186
5.74733 6.00516 3.44091 -0.058545 -0.515859 -1.226913
3.83155 7.85188 0.68394 -0.020243 0.582458 -0.308943
5.74733 7.85188 2.02538 0.125366 0.437724 -0.013032
3.83155 9.78944 4.73287 0.000996 -0.270427 0.433709
5.74733 9.78944 3.39507 -0.107679 -0.186224 -0.001040
3.84928 11.76617 6.10795 -0.009233 -0.000228 -0.129012
3.72303 13.99301 10.20272 -0.042857 -0.086262 -0.181975
5.80100 11.80609 7.43229 0.008455 0.001528 0.082772
5.77465 13.55420 9.13441 0.013275 0.275920 -0.107488
3.83155 6.00516 10.10567 -0.015627 -0.949349 1.428123
5.74733 6.00516 8.85954 0.734305 0.479613 -0.530498
5.74733 7.85188 7.44401 -0.136904 0.009505 0.074746
3.83155 9.78944 10.15150 -0.437458 -0.226473 0.500595
5.74733 9.78944 8.81370 -0.175091 -0.152515 -1.185842
0.59325 16.60982 8.66527 0.044105 0.262480 -0.134868
3.64532 16.82097 5.21036 -0.398179 -0.665569 -0.054994
1.43084 15.25162 7.88448 -0.038372 -0.020876 -0.112279
3.88940 15.16328 5.49971 0.220192 1.304741 0.290581
0.23685 15.11650 5.49478 -0.198191 -0.072195 0.450524
2.02072 15.03998 2.39105 0.078259 -0.167813 -0.345546
0.17346 14.97292 0.63165 -0.142985 0.044069 0.125518
5.82320 14.97500 2.27357 -0.074717 0.034595 -0.250357
3.83659 15.29172 0.41866 -0.154175 0.057080 0.302911
5.40803 12.01783 10.09629 -0.132940 -0.032324 0.086914
7.54240 4.64756 5.74239 0.005276 -0.056333 -0.037972
1.87852 4.63638 2.39573 -0.028390 0.020019 -0.015249
1.37595 4.48695 8.57888 -0.033666 0.013162 0.008290
5.95551 4.61772 2.49047 -0.025014 0.017532 -0.029261
3.90831 4.67426 0.32287 -0.014774 0.019365 0.017019
6.26739 4.57681 8.16696 0.012118 0.021121 -0.026362
4.94946 17.60981 3.85706 0.168226 -0.118547 0.056830
6.07354 15.71626 8.12641 -0.107038 -0.289317 0.061341
3.78889 17.93317 6.90431 0.104024 -0.253071 -0.048962
0.37529 18.05217 7.07848 0.000047 -0.193754 0.314865
0.60858 15.08281 6.42829 0.007459 0.052213 -0.168686
1.26313 15.08433 1.70170 -0.042856 -0.000017 -0.036448
7.01779 15.05151 1.23378 0.076936 0.037552 -0.047649
5.05127 15.10434 1.64020 0.081835 0.052983 0.090492
3.11120 15.32443 1.11689 0.152045 0.046564 -0.118182
6.20650 11.44089 10.25610 0.012737 -0.031783 0.032597
1.31118 16.42061 4.98456 0.310768 0.791106 -0.106021
2.06322 16.53633 3.53757 0.124969 0.517702 0.164343
7.62757 3.77355 5.31771 -0.006907 0.048870 0.039269
0.97498 4.38415 2.11286 0.043681 -0.013824 0.021693
0.40813 4.36226 8.40529 0.027136 -0.013265 0.004184
5.32019 4.51702 1.73807 0.018711 -0.011017 0.027352
3.13841 4.57788 0.94139 0.022696 -0.009070 -0.020796
6.55051 4.62279 7.20630 -0.007640 -0.009871 0.023244
2.12868 19.48253 4.42584 -0.082262 -0.650273 0.036410
2.07833 16.95031 4.49274 -0.124063 -0.068599 -0.103243
-----------------------------------------------------------------------------------
total drift: 0.011434 0.028994 0.011632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.4954357483 eV
energy without entropy= -387.4035401377 energy(sigma->0) = -387.46480388
d Force = 0.2277184E+00[-0.206E-02, 0.457E+00] d Energy = 0.2210222E+00 0.670E-02
d Force = 0.4258801E+02[ 0.416E+02, 0.436E+02] d Ewald = 0.4257533E+02 0.127E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.6360558E-02 (-0.2670659E+01)
number of electron 291.9999942 magnetization 0.1279546
augmentation part -3.3261864 magnetization -0.0254515
free energy = -0.387501797302E+03 energy without entropy= -0.387406643971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.7249150E+00 (-0.6999156E+00)
number of electron 291.9999938 magnetization 0.1278495
augmentation part -3.3575113 magnetization -0.0002391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4066
0.4066
free energy = -0.388226712332E+03 energy without entropy= -0.388203570678E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.6375427E+00 (-0.9746013E-01)
number of electron 291.9999941 magnetization 0.1283645
augmentation part -3.3296453 magnetization -0.0118079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
0.9090 0.2932
free energy = -0.387589169655E+03 energy without entropy= -0.387485419163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.3172735E-01 (-0.4404805E-01)
number of electron 291.9999940 magnetization 0.1279895
augmentation part -3.3706458 magnetization 0.0085649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
0.7976 0.5147 0.1932
free energy = -0.387620897008E+03 energy without entropy= -0.387594783937E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.4387363E-01 (-0.3368153E-01)
number of electron 291.9999942 magnetization 0.1232609
augmentation part -3.3298510 magnetization 0.1865821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
0.8130 0.4739 0.1865 0.0683
free energy = -0.387577023380E+03 energy without entropy= -0.387482625372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.1993100E-01 (-0.7310157E-02)
number of electron 291.9999941 magnetization 0.1292416
augmentation part -3.3422191 magnetization 0.6254435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
0.8534 0.5460 0.5460 0.1910 0.1172
free energy = -0.387596954376E+03 energy without entropy= -0.387537749059E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.2622778E-01 (-0.1023264E-01)
number of electron 291.9999940 magnetization 0.1336476
augmentation part -3.3558071 magnetization 0.0778694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
1.6518 1.1016 0.3841 0.3841 0.1901 0.1173
free energy = -0.387570726595E+03 energy without entropy= -0.387497536285E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.5358297E-02 (-0.1759712E-01)
number of electron 291.9999942 magnetization 0.1336727
augmentation part -3.3257347 magnetization -0.0342772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
1.8863 1.0835 0.5080 0.5080 0.3402 0.1872 0.1169
free energy = -0.387576084892E+03 energy without entropy= -0.387478090455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.8362106E-02 (-0.1751172E-02)
number of electron 291.9999941 magnetization 0.1341691
augmentation part -3.3372041 magnetization 0.0143880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.0272 0.8780 0.8239 0.8239 0.3935 0.3935 0.1876 0.1170
free energy = -0.387567722786E+03 energy without entropy= -0.387473130267E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.1746180E-02 (-0.3230187E-03)
number of electron 291.9999941 magnetization 0.1337433
augmentation part -3.3362334 magnetization 0.0111551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.0721 1.0846 1.0846 0.6586 0.4573 0.4573 0.3719 0.1875 0.1170
free energy = -0.387569468966E+03 energy without entropy= -0.387475276634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1698042E-02 (-0.6676161E-03)
number of electron 291.9999941 magnetization 0.1323238
augmentation part -3.3439322 magnetization 0.0084996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.0915 1.1365 1.1365 0.7717 0.7717 0.4458 0.4458 0.3638 0.1875 0.1170
free energy = -0.387567770924E+03 energy without entropy= -0.387479471307E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.3597037E-03 (-0.5088942E-04)
number of electron 291.9999941 magnetization 0.1317522
augmentation part -3.3445645 magnetization 0.0278024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.0962 1.1496 1.1496 0.7980 0.7980 0.4475 0.4475 0.3654 0.1875 0.1170
0.4834
free energy = -0.387568130628E+03 energy without entropy= -0.387480390026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.3706829E-05 (-0.4572646E-05)
number of electron 291.9999941 magnetization 0.1317522
augmentation part -3.3445645 magnetization 0.0278024
free energy = -0.387568126921E+03 energy without entropy= -0.387480407395E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1436 2 -89.4641 3 -88.9591 4 -89.4462 5 -89.5997
6 -89.6014 7 -89.3094 8 -89.1830 9 -89.3026 10 -89.2067
11 -89.1877 12 -89.3012 13 -89.3937 14 -89.4970 15 -90.0965
16 -89.3030 17 -89.5526 18 -89.3095 19 -89.3525 20 -89.3970
21 -89.6686 22 -89.0671 23 -89.5327 24 -89.2974 25 -89.4031
26 -89.1542 27 -89.1382 28 -89.4415 29 -89.2071 30 -89.3175
31 -89.4313 32 -89.2584 33 -89.4639 34 -89.6805 35 -90.0831
36 -89.4762 37 -89.0913 38 -89.3048 39 -89.3813 40 -90.2592
41 -76.0775 42 -76.2030 43 -76.0351 44 -76.3997 45 -76.3540
46 -76.4642 47 -76.3320 48 -77.0638 49 -76.9677 50 -76.6326
51 -76.7108 52 -76.1433 53 -76.2690 54 -76.9083 55 -95.5666
56 -95.7348 57 -95.5762 58 -95.1166 59 -39.6589 60 -39.4785
61 -39.5333 62 -39.8855 63 -39.8975 64 -40.9000 65 -38.6813
66 -38.8699 67 -41.1308 68 -40.6537 69 -40.3088 70 -39.8297
71 -39.9143 72 -40.2991 73 -36.4803 74 -68.4055
E-fermi : -0.1843 XC(G=0): -5.4921 alpha+bet : -5.6561
Fermi energy: -0.1842517349
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5423 1.00000
2 -21.3967 1.00000
3 -21.2518 1.00000
4 -21.0727 1.00000
5 -20.8811 1.00000
6 -20.8072 1.00000
7 -20.6930 1.00000
8 -20.6144 1.00000
9 -20.5261 1.00000
10 -20.4924 1.00000
11 -20.2665 1.00000
12 -20.1871 1.00000
13 -20.0677 1.00000
14 -19.7632 1.00000
15 -16.8169 1.00000
16 -15.6641 1.00000
17 -15.4983 1.00000
18 -15.2036 1.00000
19 -14.8850 1.00000
20 -11.6499 1.00000
21 -11.0830 1.00000
22 -10.9678 1.00000
23 -10.7518 1.00000
24 -10.6486 1.00000
25 -10.3972 1.00000
26 -10.2788 1.00000
27 -10.2099 1.00000
28 -10.1099 1.00000
29 -9.8503 1.00000
30 -9.7345 1.00000
31 -9.6827 1.00000
32 -9.6052 1.00000
33 -9.5128 1.00000
34 -9.3456 1.00000
35 -9.2637 1.00000
36 -9.2089 1.00000
37 -9.1063 1.00000
38 -9.0416 1.00000
39 -8.9982 1.00000
40 -8.9090 1.00000
41 -8.7619 1.00000
42 -8.6164 1.00000
43 -8.5297 1.00000
44 -8.4563 1.00000
45 -8.2508 1.00000
46 -8.0795 1.00000
47 -7.9728 1.00000
48 -7.7920 1.00000
49 -7.7678 1.00000
50 -7.6250 1.00000
51 -7.4768 1.00000
52 -7.3344 1.00000
53 -7.2712 1.00000
54 -7.1649 1.00000
55 -7.0992 1.00000
56 -7.0224 1.00000
57 -6.9136 1.00000
58 -6.8304 1.00000
59 -6.6384 1.00000
60 -6.4961 1.00000
61 -6.3936 1.00000
62 -6.3719 1.00000
63 -6.2982 1.00000
64 -6.2110 1.00000
65 -6.0856 1.00000
66 -5.9399 1.00000
67 -5.8062 1.00000
68 -5.7438 1.00000
69 -5.6706 1.00000
70 -5.5502 1.00000
71 -5.5371 1.00000
72 -5.4363 1.00000
73 -5.2374 1.00000
74 -5.1858 1.00000
75 -5.1328 1.00000
76 -5.0800 1.00000
77 -5.0526 1.00000
78 -4.9893 1.00000
79 -4.9266 1.00000
80 -4.8686 1.00000
81 -4.8405 1.00000
82 -4.6066 1.00000
83 -4.5290 1.00000
84 -4.4696 1.00000
85 -4.4251 1.00000
86 -4.3954 1.00000
87 -4.2856 1.00000
88 -4.2375 1.00000
89 -4.2274 1.00000
90 -4.1767 1.00000
91 -4.1446 1.00000
92 -4.0707 1.00000
93 -3.9790 1.00000
94 -3.9387 1.00000
95 -3.8795 1.00000
96 -3.8623 1.00000
97 -3.8487 1.00000
98 -3.7074 1.00000
99 -3.6861 1.00000
100 -3.5864 1.00000
101 -3.4814 1.00000
102 -3.4475 1.00000
103 -3.4277 1.00000
104 -3.3637 1.00000
105 -3.2753 1.00000
106 -3.2415 1.00000
107 -3.1820 1.00000
108 -3.0776 1.00000
109 -3.0508 1.00000
110 -3.0186 1.00000
111 -2.9608 1.00000
112 -2.9428 1.00000
113 -2.8221 1.00000
114 -2.7829 1.00000
115 -2.7215 1.00000
116 -2.5695 1.00000
117 -2.4729 1.00000
118 -2.4556 1.00000
119 -2.4005 1.00000
120 -2.3656 1.00000
121 -2.3100 1.00000
122 -2.1397 1.00000
123 -2.0970 1.00000
124 -2.0253 1.00000
125 -1.9671 1.00000
126 -1.9229 1.00000
127 -1.8973 1.00000
128 -1.8438 1.00000
129 -1.8070 1.00000
130 -1.7442 1.00000
131 -1.6958 1.00000
132 -1.6692 1.00000
133 -1.5362 1.00000
134 -1.5132 1.00000
135 -1.4778 1.00000
136 -1.2690 1.00000
137 -1.2208 1.00000
138 -1.1448 1.00000
139 -0.9986 1.00000
140 -0.9109 1.00000
141 -0.8867 1.00000
142 -0.5443 1.01443
143 -0.4048 1.03277
144 -0.3436 0.98918
145 -0.1559 0.38156
146 -0.1386 0.31220
147 -0.1147 0.22442
148 0.2654 -0.00331
149 0.3609 -0.00040
150 0.6719 -0.00000
151 1.0468 -0.00000
152 1.2197 -0.00000
153 1.3052 -0.00000
154 1.4010 -0.00000
155 1.5150 -0.00000
156 1.5540 -0.00000
157 1.5891 -0.00000
158 1.6326 -0.00000
159 1.7302 -0.00000
160 1.8559 -0.00000
161 2.0357 -0.00000
162 2.0773 -0.00000
163 2.0923 -0.00000
164 2.1942 -0.00000
165 2.2325 -0.00000
166 2.2693 -0.00000
167 2.5509 -0.00000
168 2.5869 -0.00000
169 2.7070 -0.00000
170 2.7943 -0.00000
171 2.9284 -0.00000
172 2.9652 -0.00000
173 3.0615 -0.00000
174 3.0879 -0.00000
175 3.1299 -0.00000
176 3.2278 -0.00000
177 3.2740 -0.00000
178 3.3320 -0.00000
179 3.3683 -0.00000
180 3.4657 -0.00000
181 3.5390 -0.00000
182 3.6135 -0.00000
183 3.6966 -0.00000
184 3.7577 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5412 1.00000
2 -21.3954 1.00000
3 -21.1348 1.00000
4 -21.0714 1.00000
5 -21.0092 1.00000
6 -20.8774 1.00000
7 -20.8086 1.00000
8 -20.5248 1.00000
9 -20.5053 1.00000
10 -20.3251 1.00000
11 -20.2574 1.00000
12 -20.1859 1.00000
13 -20.1581 1.00000
14 -19.7636 1.00000
15 -16.8153 1.00000
16 -15.6576 1.00000
17 -15.5020 1.00000
18 -15.2195 1.00000
19 -14.8754 1.00000
20 -11.3924 1.00000
21 -11.0774 1.00000
22 -10.9330 1.00000
23 -10.6401 1.00000
24 -10.5723 1.00000
25 -10.3629 1.00000
26 -10.3375 1.00000
27 -10.2159 1.00000
28 -10.1227 1.00000
29 -10.0779 1.00000
30 -9.9177 1.00000
31 -9.8746 1.00000
32 -9.7471 1.00000
33 -9.6991 1.00000
34 -9.6368 1.00000
35 -9.3837 1.00000
36 -9.2916 1.00000
37 -9.1624 1.00000
38 -8.9920 1.00000
39 -8.9358 1.00000
40 -8.9030 1.00000
41 -8.7852 1.00000
42 -8.7147 1.00000
43 -8.5228 1.00000
44 -8.4591 1.00000
45 -8.1054 1.00000
46 -8.0949 1.00000
47 -8.0228 1.00000
48 -7.8782 1.00000
49 -7.7125 1.00000
50 -7.6165 1.00000
51 -7.5717 1.00000
52 -7.4433 1.00000
53 -7.3329 1.00000
54 -7.1752 1.00000
55 -6.9208 1.00000
56 -6.8012 1.00000
57 -6.7454 1.00000
58 -6.4696 1.00000
59 -6.3507 1.00000
60 -6.2606 1.00000
61 -6.2331 1.00000
62 -6.0817 1.00000
63 -5.9497 1.00000
64 -5.8133 1.00000
65 -5.7663 1.00000
66 -5.7465 1.00000
67 -5.6493 1.00000
68 -5.5106 1.00000
69 -5.4728 1.00000
70 -5.4089 1.00000
71 -5.3400 1.00000
72 -5.2914 1.00000
73 -5.2484 1.00000
74 -5.1065 1.00000
75 -5.0454 1.00000
76 -4.9938 1.00000
77 -4.9305 1.00000
78 -4.8856 1.00000
79 -4.8619 1.00000
80 -4.7650 1.00000
81 -4.7185 1.00000
82 -4.6564 1.00000
83 -4.6291 1.00000
84 -4.5910 1.00000
85 -4.5528 1.00000
86 -4.5003 1.00000
87 -4.4255 1.00000
88 -4.3466 1.00000
89 -4.3025 1.00000
90 -4.2207 1.00000
91 -4.2083 1.00000
92 -4.1215 1.00000
93 -4.0014 1.00000
94 -3.9869 1.00000
95 -3.9063 1.00000
96 -3.8494 1.00000
97 -3.8427 1.00000
98 -3.8099 1.00000
99 -3.7669 1.00000
100 -3.7055 1.00000
101 -3.6361 1.00000
102 -3.4969 1.00000
103 -3.4244 1.00000
104 -3.4119 1.00000
105 -3.3723 1.00000
106 -3.2788 1.00000
107 -3.2335 1.00000
108 -3.2001 1.00000
109 -3.1684 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30017.57524-35115.24498 29883.11259 81.79182 284.73645 -118.30200
Hartree 33454.04084-30165.36406 33088.60723 60.74678 194.73003 -88.61156
E(xc) -1102.76277 -1102.15068 -1101.46372 0.16783 0.06748 -0.28154
Local -67449.84462 61324.19636-66913.29954 -138.54365 -466.58785 208.17070
n-local 1469.66647 1462.24620 1461.32706 0.06235 4.18464 4.36274
augment -216.92508 -214.61501 -216.39945 1.01562 -1.70681 -0.99501
Kinetic 3724.92557 3682.77813 3686.00680 -5.83719 -17.92430 -4.81856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.2437594 -11.5859298 4.4590770 -0.5964401 -2.5003463 -0.4752340
in kB 10.0885290 -8.8256654 3.3967340 -0.4543426 -1.9046568 -0.3620129
external PRESSURE = 1.5531992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.104E+02 -.970E+02 0.676E+02 -.107E+02 0.944E+02 -.752E+02 0.236E+00 0.268E+01 0.683E+01 -.128E-03 0.499E-01 0.330E-01
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0.717E+02 0.125E+03 0.296E+02 -.792E+02 -.127E+03 -.320E+02 0.743E+01 0.230E+01 0.244E+01 -.102E-02 -.176E-01 -.159E-02
0.532E+02 0.115E+03 0.401E+01 -.607E+02 -.116E+03 -.533E+01 0.747E+01 0.124E+01 0.131E+01 -.595E-03 -.163E-01 0.745E-04
0.348E+02 0.112E+03 0.519E+02 -.398E+02 -.113E+03 -.580E+02 0.491E+01 0.101E+01 0.601E+01 -.266E-03 -.173E-01 -.390E-02
0.529E+02 0.110E+03 -.360E+02 -.588E+02 -.111E+03 0.409E+02 0.589E+01 0.980E+00 -.489E+01 -.380E-03 -.161E-01 -.232E-02
0.746E+00 0.955E+02 0.598E+02 0.133E+01 -.953E+02 -.669E+02 -.206E+01 -.101E+00 0.705E+01 0.158E-02 -.158E-01 0.103E-02
0.530E+01 -.115E+03 0.121E+02 -.539E+01 0.114E+03 -.120E+02 0.203E-01 -.393E-01 -.124E-02 -.235E-02 -.309E-02 0.203E-03
0.643E+02 -.599E+03 0.722E+02 -.666E+02 0.617E+03 -.709E+02 0.210E+01 -.172E+02 -.168E+01 -.814E-02 0.281E+00 -.741E-02
-----------------------------------------------------------------------------------------------
0.123E+03 0.321E+02 0.372E+02 0.000E+00 0.682E-12 -.156E-12 -.122E+03 -.352E+02 -.368E+02 -.189E+00 0.305E+01 -.360E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14283 11.66786 0.79406 0.020199 0.031744 -0.063178
0.08838 13.68545 4.67012 0.005933 -0.028985 0.027596
2.10033 11.65940 2.03657 -0.008096 0.007981 0.070414
2.00127 13.60960 3.29861 0.013268 -0.021028 0.098479
0.00000 6.00516 4.68704 -0.251536 -0.202248 1.047405
1.91578 6.00516 3.44091 0.242468 -0.594871 -1.097137
0.00000 7.85188 0.68394 -0.022155 -0.133133 -0.708279
1.91578 7.85188 2.02538 -0.175707 0.470949 0.037832
0.00000 9.78944 4.73287 0.038984 -0.007895 0.285032
1.91578 9.78944 3.39507 0.198278 -0.277074 -0.023040
0.03825 11.76572 6.04717 0.004427 -0.076986 0.017340
0.10465 13.68503 10.37623 -0.045202 0.020973 0.003062
1.92453 11.82632 7.50967 0.010160 0.006598 0.013453
1.82504 13.89024 8.81021 -0.009934 0.007821 -0.002843
1.91578 6.00516 8.85954 -0.464941 0.448616 0.092200
0.00000 7.85188 6.10257 0.026198 0.321724 -0.348506
1.91578 7.85188 7.44401 0.087152 -0.012617 -0.229362
0.00000 9.78944 10.15150 0.383839 -0.396287 0.575200
1.91578 9.78944 8.81370 0.075625 0.260570 -0.369489
3.97026 11.83253 0.51240 0.113157 0.050231 -0.154035
3.88827 13.71889 4.70630 0.033024 0.500677 0.296178
5.78180 11.70291 2.09227 0.013589 -0.024194 0.061971
5.80746 13.66592 3.33748 -0.063945 0.120784 -0.045939
3.83155 6.00516 4.68704 -0.023774 0.615717 1.572716
5.74733 6.00516 3.44091 -0.075121 -0.503563 -1.230303
3.83155 7.85188 0.68394 -0.020807 0.585288 -0.307481
5.74733 7.85188 2.02538 0.134582 0.446019 -0.011501
3.83155 9.78944 4.73287 0.000623 -0.291385 0.426747
5.74733 9.78944 3.39507 -0.116050 -0.219667 0.015657
3.84884 11.76582 6.10151 -0.004368 0.035507 -0.012525
3.72084 13.99169 10.19600 -0.015122 0.178085 0.057300
5.80155 11.80609 7.43679 -0.002524 0.025692 0.025842
5.77569 13.57000 9.12769 0.003799 0.199607 -0.079686
3.83155 6.00516 10.10567 -0.019067 -0.939643 1.422948
5.74733 6.00516 8.85954 0.735243 0.495975 -0.525285
5.74733 7.85188 7.44401 -0.140956 0.012332 0.075556
3.83155 9.78944 10.15150 -0.462821 -0.274418 0.487368
5.74733 9.78944 8.81370 -0.169065 -0.158421 -1.180815
0.59461 16.62687 8.65478 0.168075 -0.139207 0.136637
3.60433 16.80416 5.19396 1.180154 0.280400 0.513920
1.43055 15.24623 7.88141 -0.051140 0.123293 -0.014250
3.90491 15.20277 5.51337 0.205877 -0.257523 -0.034626
0.22429 15.10432 5.51360 -0.486667 -0.188242 -0.480851
2.02351 15.02447 2.37396 0.204283 -0.070793 -0.067543
0.16660 14.97242 0.63539 0.165939 -0.042523 -0.203327
5.82012 14.97344 2.26335 0.306531 -0.196707 0.245620
3.83013 15.29156 0.43014 0.390834 -0.173928 -0.479858
5.40115 12.01479 10.10151 0.023653 -0.020234 0.053184
7.54265 4.64567 5.74042 -0.015852 0.169082 0.066593
1.87738 4.63792 2.39527 0.081343 0.037178 0.012162
1.37452 4.48830 8.57947 0.051763 0.002940 0.020912
5.95437 4.61911 2.48946 0.050476 0.013518 0.045461
3.90773 4.67567 0.32337 0.044322 0.013533 -0.026379
6.26779 4.57842 8.16605 -0.010417 0.001413 0.038743
4.96026 17.60399 3.85947 -0.125591 -0.204421 0.188498
6.06785 15.70030 8.13021 -0.127593 -0.251824 0.039673
3.79547 17.92207 6.90574 -0.013000 -0.311824 -0.252782
0.37549 18.03993 7.09843 -0.034594 0.043927 0.000428
0.60935 15.08578 6.41995 0.268187 -0.036491 0.508774
1.26231 15.08478 1.70137 -0.174015 -0.031420 -0.181460
7.02109 15.05386 1.23202 -0.216539 0.048830 0.119290
5.05467 15.10745 1.64449 -0.293964 0.107696 -0.202812
3.11730 15.32725 1.11271 -0.363152 0.050027 0.336413
6.20702 11.43941 10.25764 -0.113165 0.042307 0.022400
1.32951 16.46600 4.97611 -0.703314 0.129313 0.435552
2.06904 16.56626 3.54979 0.003198 0.141804 -0.703780
7.62726 3.77534 5.31947 0.015521 -0.161269 -0.068435
0.97694 4.38325 2.11389 -0.066541 -0.041639 -0.012344
0.40941 4.36147 8.40547 -0.055780 -0.020396 -0.011392
5.32093 4.51632 1.73920 -0.046615 -0.016450 -0.048083
3.13940 4.57731 0.94046 -0.034937 -0.012145 0.023165
6.55020 4.62220 7.20727 0.010640 -0.002175 -0.044923
2.12868 19.48253 4.42584 -0.068987 -0.597442 0.042401
2.08498 16.94400 4.49268 -0.218293 0.890919 -0.337873
-----------------------------------------------------------------------------------
total drift: 0.012931 -0.003413 0.007574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.5681269211 eV
energy without entropy= -387.4804073951 energy(sigma->0) = -387.53888708
d Force = 0.6928893E-01[-0.977E-01, 0.236E+00] d Energy = 0.7269117E-01-0.340E-02
d Force =-0.3936913E+02[-0.400E+02,-0.388E+02] d Ewald =-0.3937502E+02 0.589E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.072691 1 .order -0.069289 -0.236320 0.097742
(g-gl).g = 0.254E+00 g.g = 0.258E+00 gl.gl = 0.112E+01
g(Force) = 0.258E+00 g(Stress)= 0.000E+00 ortho = 0.463E-02
gamma = 0.22681
trial = 0.91125
opt step = 0.65586 (harmonic = 0.64463) maximal distance =0.03266890
next E = -387.581749 (d E = -0.08631)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.9138484E-02 (-0.2099043E+00)
number of electron 291.9999964 magnetization 0.1280857
augmentation part -3.3563376 magnetization 0.0292798
free energy = -0.387577269112E+03 energy without entropy= -0.387494918305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1870457E+00 (-0.1458830E+00)
number of electron 291.9999968 magnetization 0.1268568
augmentation part -3.2920224 magnetization 0.1291244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.1091
free energy = -0.387764314817E+03 energy without entropy= -0.387724769308E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.1897610E+00 (-0.8215465E-01)
number of electron 291.9999964 magnetization 0.1198404
augmentation part -3.3567604 magnetization 0.0731638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
0.8599 0.0913
free energy = -0.387574553863E+03 energy without entropy= -0.387494103680E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1379793E-01 (-0.3505849E-02)
number of electron 291.9999964 magnetization 0.1210723
augmentation part -3.3476609 magnetization 0.3966715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
0.9471 0.0911 0.0908
free energy = -0.387588351798E+03 energy without entropy= -0.387502762363E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.3414519E-02 (-0.3219259E-03)
number of electron 291.9999964 magnetization 0.1201263
augmentation part -3.3467183 magnetization 0.2896606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
0.9546 0.3080 0.0904 0.0991
free energy = -0.387584937279E+03 energy without entropy= -0.387495574508E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.4360893E-02 (-0.6759142E-03)
number of electron 291.9999964 magnetization 0.1065773
augmentation part -3.3492859 magnetization 0.0935071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
1.1988 1.1988 0.3450 0.0904 0.0991
free energy = -0.387580576386E+03 energy without entropy= -0.387491916602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.2967067E-03 (-0.4725899E-03)
number of electron 291.9999964 magnetization 0.1008196
augmentation part -3.3518707 magnetization 0.1465062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
1.1631 1.1631 0.5462 0.0904 0.0991 0.2861
free energy = -0.387580873093E+03 energy without entropy= -0.387494934121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.2953397E-03 (-0.8437397E-04)
number of electron 291.9999964 magnetization 0.0951172
augmentation part -3.3511229 magnetization 0.1548091
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5088
1.1281 1.1281 0.0991 0.0904 0.4974 0.3091 0.3091
free energy = -0.387580577753E+03 energy without entropy= -0.387494591095E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.2866544E-03 (-0.2837443E-04)
number of electron 291.9999964 magnetization 0.0992314
augmentation part -3.3505209 magnetization 0.1799493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
1.0310 1.1767 1.1767 0.5888 0.5888 0.0991 0.0904 0.3231
free energy = -0.387580291099E+03 energy without entropy= -0.387494781300E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2080682E-03 (-0.1013854E-04)
number of electron 291.9999964 magnetization 0.1227545
augmentation part -3.3505603 magnetization 0.1887352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
2.4626 1.2287 1.2287 0.0991 0.0904 0.6590 0.6590 0.7204 0.3174
free energy = -0.387580499167E+03 energy without entropy= -0.387494669426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.8135388E-03 (-0.2043335E-03)
number of electron 291.9999964 magnetization 0.1771247
augmentation part -3.3502573 magnetization 0.1714565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
6.2967 1.3836 1.2719 1.2719 0.0991 0.0904 0.3185 0.6522 0.5788 0.5788
free energy = -0.387581312706E+03 energy without entropy= -0.387493386872E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.2168772E-03 (-0.1283874E-02)
number of electron 291.9999964 magnetization 0.1784321
augmentation part -3.3499223 magnetization -0.0040847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
5.1286 1.9519 1.1551 1.1551 0.9346 0.0991 0.0904 0.6360 0.6360 0.3182
0.5941
free energy = -0.387581529583E+03 energy without entropy= -0.387490670214E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.1158822E-04 (-0.9400193E-04)
number of electron 291.9999964 magnetization 0.1845323
augmentation part -3.3512771 magnetization -0.0003112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
5.3510 2.0960 1.2466 1.2466 0.9874 0.0991 0.0904 0.7738 0.6470 0.6470
0.3182 0.5072
free energy = -0.387581517995E+03 energy without entropy= -0.387492915765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.7862414E-05 (-0.2336665E-04)
number of electron 291.9999964 magnetization 0.1865022
augmentation part -3.3509439 magnetization -0.0210524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
5.3034 2.2060 1.3438 1.3438 0.0991 0.0904 0.8694 0.8694 0.7519 0.6286
0.6286 0.3182 0.5075
free energy = -0.387581510132E+03 energy without entropy= -0.387492426172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2915928E-04 (-0.1530333E-04)
number of electron 291.9999964 magnetization 0.1927222
augmentation part -3.3512071 magnetization -0.0161054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
5.4097 2.3675 1.3638 1.3638 1.1247 1.1247 0.0991 0.0904 0.6491 0.6491
0.6945 0.6945 0.3182 0.4848
free energy = -0.387581480973E+03 energy without entropy= -0.387493141164E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.4134426E-04 (-0.6878162E-05)
number of electron 291.9999964 magnetization 0.1986359
augmentation part -3.3509493 magnetization -0.0211941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
5.4710 2.6894 1.7708 1.1801 1.1801 0.0991 0.0904 0.9975 0.8648 0.8648
0.3182 0.6179 0.6179 0.6293 0.4903
free energy = -0.387581439629E+03 energy without entropy= -0.387493191219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) : 0.2821131E-04 (-0.5675475E-05)
number of electron 291.9999964 magnetization 0.2026360
augmentation part -3.3509745 magnetization -0.0256767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
5.4556 3.1561 2.0585 1.1964 1.1964 1.0747 1.0747 0.0991 0.0904 0.9029
0.3182 0.6378 0.6378 0.6806 0.6806 0.4775
free energy = -0.387581411417E+03 energy without entropy= -0.387493392053E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.2410297E-04 (-0.7279700E-05)
number of electron 291.9999964 magnetization 0.2003641
augmentation part -3.3509798 magnetization -0.0307758
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
5.4951 3.8239 2.2426 1.3728 1.3728 1.2369 1.2369 0.0991 0.0904 0.8968
0.3182 0.6409 0.6409 0.6950 0.6950 0.5067 0.5067
free energy = -0.387581387314E+03 energy without entropy= -0.387493648291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9797259E-07 (-0.8713044E-06)
number of electron 291.9999964 magnetization 0.2003641
augmentation part -3.3509798 magnetization -0.0307758
free energy = -0.387581387412E+03 energy without entropy= -0.387493568679E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1332 2 -89.4546 3 -88.9442 4 -89.4342 5 -89.5962
6 -89.5984 7 -89.3095 8 -89.1797 9 -89.2973 10 -89.2021
11 -89.1836 12 -89.2967 13 -89.3885 14 -89.4973 15 -90.0929
16 -89.2993 17 -89.5498 18 -89.3049 19 -89.3481 20 -89.3815
21 -89.6448 22 -89.0566 23 -89.5202 24 -89.2931 25 -89.4000
26 -89.1503 27 -89.1350 28 -89.4388 29 -89.2024 30 -89.3081
31 -89.4261 32 -89.2510 33 -89.4545 34 -89.6767 35 -90.0790
36 -89.4728 37 -89.0864 38 -89.2990 39 -89.3754 40 -90.3058
41 -76.0912 42 -76.2094 43 -76.0474 44 -76.4038 45 -76.3597
46 -76.4717 47 -76.3459 48 -77.0523 49 -76.9664 50 -76.6295
51 -76.7061 52 -76.1399 53 -76.2650 54 -76.9036 55 -95.6205
56 -95.7218 57 -95.6276 58 -95.0648 59 -39.6052 60 -39.4615
61 -39.5091 62 -39.8550 63 -39.8492 64 -40.9062 65 -38.5386
66 -38.7619 67 -41.1123 68 -40.6423 69 -40.2975 70 -39.8182
71 -39.9048 72 -40.2889 73 -36.4989 74 -68.3934
E-fermi : -0.1833 XC(G=0): -5.4869 alpha+bet : -5.6561
Fermi energy: -0.1833041040
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5400 1.00000
2 -21.3890 1.00000
3 -21.2434 1.00000
4 -21.0644 1.00000
5 -20.8746 1.00000
6 -20.7995 1.00000
7 -20.6864 1.00000
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10 -20.4859 1.00000
11 -20.2607 1.00000
12 -20.1844 1.00000
13 -20.0660 1.00000
14 -19.7796 1.00000
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100 -3.5840 1.00000
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102 -3.4483 1.00000
103 -3.4262 1.00000
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106 -3.2577 1.00000
107 -3.1983 1.00000
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110 -3.0170 1.00000
111 -2.9555 1.00000
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114 -2.7869 1.00000
115 -2.7267 1.00000
116 -2.5587 1.00000
117 -2.4800 1.00000
118 -2.4464 1.00000
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120 -2.3615 1.00000
121 -2.3243 1.00000
122 -2.1329 1.00000
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125 -1.9619 1.00000
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127 -1.8812 1.00000
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129 -1.8036 1.00000
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132 -1.6645 1.00000
133 -1.5335 1.00000
134 -1.5095 1.00000
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136 -1.2665 1.00000
137 -1.2142 1.00000
138 -1.1377 1.00000
139 -0.9993 1.00000
140 -0.9087 1.00000
141 -0.8800 1.00000
142 -0.5389 1.01530
143 -0.4018 1.03226
144 -0.3486 0.99657
145 -0.1610 0.40627
146 -0.1403 0.32278
147 -0.1204 0.24804
148 0.2656 -0.00335
149 0.3621 -0.00040
150 0.6740 -0.00000
151 1.0494 -0.00000
152 1.2239 -0.00000
153 1.3093 -0.00000
154 1.4044 -0.00000
155 1.5196 -0.00000
156 1.5588 -0.00000
157 1.5930 -0.00000
158 1.6356 -0.00000
159 1.7315 -0.00000
160 1.8575 -0.00000
161 2.0439 -0.00000
162 2.0797 -0.00000
163 2.0944 -0.00000
164 2.1992 -0.00000
165 2.2388 -0.00000
166 2.2756 -0.00000
167 2.5559 -0.00000
168 2.5900 -0.00000
169 2.7114 -0.00000
170 2.7964 -0.00000
171 2.9315 -0.00000
172 2.9705 -0.00000
173 3.0656 -0.00000
174 3.0908 -0.00000
175 3.1325 -0.00000
176 3.2336 -0.00000
177 3.2784 -0.00000
178 3.3361 -0.00000
179 3.3720 -0.00000
180 3.4713 -0.00000
181 3.5455 -0.00000
182 3.6173 -0.00000
183 3.6998 -0.00000
184 3.7620 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5389 1.00000
2 -21.3877 1.00000
3 -21.1272 1.00000
4 -21.0632 1.00000
5 -21.0013 1.00000
6 -20.8709 1.00000
7 -20.8009 1.00000
8 -20.5215 1.00000
9 -20.4988 1.00000
10 -20.3237 1.00000
11 -20.2515 1.00000
12 -20.1827 1.00000
13 -20.1547 1.00000
14 -19.7802 1.00000
15 -16.7280 1.00000
16 -15.6939 1.00000
17 -15.4816 1.00000
18 -15.2736 1.00000
19 -14.8143 1.00000
20 -11.3849 1.00000
21 -11.0724 1.00000
22 -10.9274 1.00000
23 -10.6311 1.00000
24 -10.5653 1.00000
25 -10.3589 1.00000
26 -10.3332 1.00000
27 -10.2099 1.00000
28 -10.1162 1.00000
29 -10.0711 1.00000
30 -9.9106 1.00000
31 -9.8700 1.00000
32 -9.7400 1.00000
33 -9.6931 1.00000
34 -9.6310 1.00000
35 -9.3797 1.00000
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37 -9.1600 1.00000
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99 -3.7670 1.00000
100 -3.7021 1.00000
101 -3.6360 1.00000
102 -3.4978 1.00000
103 -3.4263 1.00000
104 -3.4101 1.00000
105 -3.3672 1.00000
106 -3.2850 1.00000
107 -3.2360 1.00000
108 -3.2117 1.00000
109 -3.1615 1.00000
110 -3.1344 1.00000
111 -3.0632 1.00000
112 -3.0237 1.00000
113 -2.9449 1.00000
114 -2.9067 1.00000
115 -2.8074 1.00000
116 -2.7188 1.00000
117 -2.6955 1.00000
118 -2.6793 1.00000
119 -2.6194 1.00000
120 -2.5062 1.00000
121 -2.4909 1.00000
122 -2.4429 1.00000
123 -2.3992 1.00000
124 -2.2902 1.00000
125 -2.2309 1.00000
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127 -2.1284 1.00000
128 -2.0658 1.00000
129 -1.9437 1.00000
130 -1.8899 1.00000
131 -1.8200 1.00000
132 -1.7569 1.00000
133 -1.6730 1.00000
134 -1.5900 1.00000
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142 -0.9653 1.00000
143 -0.7639 1.00016
144 -0.5614 1.01120
145 -0.3832 1.02507
146 -0.2741 0.84376
147 -0.1706 0.44652
148 -0.1543 0.37889
149 0.3341 -0.00078
150 0.7323 -0.00000
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152 1.3320 -0.00000
153 1.4254 -0.00000
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155 1.6983 -0.00000
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183 3.9981 -0.00000
184 4.0486 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5398 1.00000
2 -21.3886 1.00000
3 -21.2430 1.00000
4 -21.0659 1.00000
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6 -20.8003 1.00000
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146 -0.1888 0.52316
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30004.97584-35104.64719 29873.96084 84.44499 289.62696 -121.15680
Hartree 33436.50994-30148.58930 33071.65084 61.17938 196.08909 -89.37105
E(xc) -1102.61052 -1101.96566 -1101.29881 0.16845 0.05421 -0.27070
Local -67420.78027 61297.39938-66887.24867 -141.54488 -472.60822 211.65546
n-local 1470.01536 1462.16892 1461.63396 0.27938 4.58168 4.01798
augment -216.94638 -214.63555 -216.38641 0.98178 -1.73041 -0.98127
Kinetic 3724.73196 3681.49633 3685.02313 -6.06505 -17.99414 -4.71986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.4640360 -12.2049710 3.9029757 -0.5559535 -1.9808383 -0.8262244
in kB 9.4945691 -9.2972244 2.9731198 -0.4235016 -1.5089179 -0.6293824
external PRESSURE = 1.0568215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.357E+02 -.863E+02 0.332E+02 -.405E+02 0.869E+02 -.376E+02 0.467E+01 -.573E+00 0.425E+01 0.733E-05 0.145E-02 0.272E-03
0.399E+02 -.908E+02 -.236E+02 -.453E+02 0.916E+02 0.277E+02 0.534E+01 -.764E+00 -.402E+01 0.160E-03 0.129E-02 0.386E-04
0.419E+02 -.888E+02 0.376E+02 -.477E+02 0.901E+02 -.424E+02 0.555E+01 -.121E+01 0.465E+01 0.133E-03 0.143E-02 0.337E-03
0.398E+02 -.958E+02 -.286E+02 -.453E+02 0.963E+02 0.341E+02 0.528E+01 -.476E+00 -.524E+01 0.519E-04 0.134E-02 0.212E-03
-.585E+02 0.525E+02 -.819E+01 0.639E+02 -.564E+02 0.929E+01 -.551E+01 0.392E+01 -.107E+01 -.101E-03 0.177E-02 0.328E-06
0.461E+02 -.837E+02 -.131E+02 -.518E+02 0.807E+02 0.167E+02 0.534E+01 0.332E+01 -.328E+01 0.130E-02 0.255E-02 -.816E-03
0.103E+02 -.969E+02 0.666E+02 -.104E+02 0.945E+02 -.737E+02 0.235E+00 0.267E+01 0.666E+01 0.134E-03 0.255E-02 0.187E-02
-.904E+01 0.180E+03 0.335E+02 0.977E+01 -.187E+03 -.370E+02 -.722E+00 0.753E+01 0.342E+01 0.116E-03 -.260E-02 0.434E-03
0.716E+02 0.124E+03 0.296E+02 -.790E+02 -.127E+03 -.320E+02 0.742E+01 0.228E+01 0.244E+01 -.969E-03 -.117E-02 -.198E-02
0.531E+02 0.115E+03 0.397E+01 -.606E+02 -.116E+03 -.528E+01 0.745E+01 0.123E+01 0.130E+01 -.153E-03 -.358E-03 0.123E-02
0.348E+02 0.112E+03 0.518E+02 -.397E+02 -.113E+03 -.579E+02 0.490E+01 0.999E+00 0.599E+01 0.582E-03 -.145E-02 -.291E-02
0.529E+02 0.110E+03 -.359E+02 -.588E+02 -.111E+03 0.408E+02 0.588E+01 0.974E+00 -.488E+01 -.611E-03 -.861E-03 -.187E-02
0.778E+00 0.954E+02 0.597E+02 0.129E+01 -.953E+02 -.668E+02 -.206E+01 -.105E+00 0.703E+01 0.901E-03 -.816E-03 0.172E-02
0.529E+01 -.115E+03 0.121E+02 -.538E+01 0.114E+03 -.121E+02 0.220E-01 -.369E-01 -.187E-02 0.320E-03 -.871E-03 0.815E-04
0.636E+02 -.599E+03 0.716E+02 -.660E+02 0.617E+03 -.702E+02 0.225E+01 -.173E+02 -.172E+01 0.724E-03 0.150E-01 0.248E-03
-----------------------------------------------------------------------------------------------
0.122E+03 0.367E+02 0.379E+02 -.128E-12 0.136E-11 0.242E-12 -.122E+03 -.371E+02 -.378E+02 -.358E-02 0.364E+00 -.498E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14235 11.66837 0.79573 0.023700 0.014962 -0.076699
0.08953 13.68836 4.66952 -0.021597 -0.113702 0.009266
2.10199 11.65844 2.03321 -0.035550 0.026543 0.113665
1.99952 13.60946 3.29982 0.043068 -0.043118 0.063975
0.00000 6.00516 4.68704 -0.251639 -0.197661 1.046643
1.91578 6.00516 3.44091 0.240906 -0.598797 -1.095837
0.00000 7.85188 0.68394 -0.022529 -0.123965 -0.701595
1.91578 7.85188 2.02538 -0.170741 0.466328 0.037950
0.00000 9.78944 4.73287 0.040008 -0.001894 0.284527
1.91578 9.78944 3.39507 0.193413 -0.269138 -0.026158
0.03798 11.76590 6.04876 0.008954 -0.057895 -0.017760
0.10466 13.68468 10.37751 -0.033737 0.006943 -0.034140
1.92451 11.82619 7.50840 0.007983 0.007760 0.033833
1.82486 13.88996 8.81008 0.001695 -0.005233 0.013495
1.91578 6.00516 8.85954 -0.461703 0.440849 0.087564
0.00000 7.85188 6.10257 0.026290 0.321935 -0.352331
1.91578 7.85188 7.44401 0.086068 -0.013230 -0.226789
0.00000 9.78944 10.15150 0.384291 -0.388078 0.572086
1.91578 9.78944 8.81370 0.077409 0.263894 -0.369025
3.96791 11.83166 0.51669 0.127119 0.053947 -0.192495
3.88851 13.71777 4.70499 0.019140 0.346222 0.222591
5.78156 11.70275 2.08950 0.015698 -0.013070 0.097570
5.80811 13.66695 3.33809 -0.058638 0.050358 -0.033656
3.83155 6.00516 4.68704 -0.023964 0.616097 1.569441
5.74733 6.00516 3.44091 -0.070798 -0.507604 -1.228457
3.83155 7.85188 0.68394 -0.020651 0.584267 -0.308334
5.74733 7.85188 2.02538 0.129232 0.441407 -0.011354
3.83155 9.78944 4.73287 0.001337 -0.286825 0.430306
5.74733 9.78944 3.39507 -0.112546 -0.209478 0.009930
3.84896 11.76591 6.10331 -0.005781 0.026567 -0.046066
3.72145 13.99206 10.19788 -0.022899 0.106557 -0.009105
5.80140 11.80609 7.43553 0.000499 0.019194 0.042317
5.77540 13.56557 9.12957 0.006365 0.221294 -0.087121
3.83155 6.00516 10.10567 -0.018245 -0.942115 1.424861
5.74733 6.00516 8.85954 0.732896 0.490138 -0.529572
5.74733 7.85188 7.44401 -0.139796 0.011161 0.077635
3.83155 9.78944 10.15150 -0.455902 -0.261407 0.491120
5.74733 9.78944 8.81370 -0.171691 -0.155754 -1.182009
0.59423 16.62209 8.65772 0.131142 -0.023232 0.050533
3.61582 16.80887 5.19856 0.706645 0.008481 0.338355
1.43063 15.24774 7.88227 -0.048484 0.084776 -0.039428
3.90056 15.19170 5.50954 0.205182 0.179017 0.042985
0.22781 15.10773 5.50832 -0.398658 -0.156037 -0.211870
2.02273 15.02882 2.37875 0.167746 -0.097845 -0.144630
0.16852 14.97256 0.63434 0.076786 -0.018392 -0.109388
5.82098 14.97388 2.26622 0.195388 -0.132360 0.104284
3.83194 15.29161 0.42692 0.227961 -0.111100 -0.253145
5.40308 12.01564 10.10005 -0.023359 -0.023213 0.063624
7.54258 4.64620 5.74097 -0.009729 0.104256 0.036611
1.87770 4.63749 2.39540 0.049789 0.031838 0.003735
1.37492 4.48792 8.57931 0.027394 0.005691 0.018289
5.95469 4.61872 2.48974 0.029359 0.014446 0.023280
3.90789 4.67527 0.32323 0.027697 0.014675 -0.014181
6.26768 4.57797 8.16631 -0.004078 0.006281 0.020310
4.95723 17.60562 3.85879 -0.046652 -0.182959 0.155541
6.06945 15.70477 8.12915 -0.120339 -0.263542 0.047553
3.79362 17.92518 6.90534 0.019663 -0.298678 -0.198360
0.37544 18.04336 7.09284 -0.023401 -0.029337 0.096696
0.60913 15.08495 6.42229 0.187301 -0.013770 0.309732
1.26254 15.08466 1.70146 -0.135819 -0.023572 -0.140700
7.02017 15.05320 1.23252 -0.132089 0.045318 0.070750
5.05372 15.10658 1.64329 -0.184050 0.091238 -0.117807
3.11559 15.32646 1.11388 -0.209244 0.048184 0.200629
6.20687 11.43983 10.25721 -0.077475 0.021408 0.025709
1.32437 16.45328 4.97848 -0.380829 0.324296 0.262943
2.06741 16.55787 3.54637 0.039953 0.249197 -0.435821
7.62735 3.77483 5.31898 0.009143 -0.101085 -0.037744
0.97639 4.38350 2.11360 -0.035482 -0.033881 -0.002607
0.40905 4.36169 8.40542 -0.032692 -0.018418 -0.007387
5.32072 4.51652 1.73888 -0.028166 -0.014886 -0.026500
3.13912 4.57747 0.94072 -0.018727 -0.011284 0.011058
6.55029 4.62237 7.20700 0.005511 -0.004420 -0.025843
2.12868 19.48253 4.42584 -0.071722 -0.597903 0.039583
2.08311 16.94577 4.49270 -0.193330 0.599350 -0.257065
-----------------------------------------------------------------------------------
total drift: 0.009724 0.012932 0.007941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.5813874122 eV
energy without entropy= -387.4935686786 energy(sigma->0) = -387.55211450
d Force = 0.1367151E-01[-0.502E-04, 0.274E-01] d Energy = 0.1326049E-01 0.411E-03
d Force = 0.1115320E+02[ 0.111E+02, 0.112E+02] d Ewald = 0.1115333E+02-0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1397495E-01 (-0.2151342E+01)
number of electron 291.9999958 magnetization 0.2044286
augmentation part -3.3687018 magnetization -0.0322991
free energy = -0.387595362269E+03 energy without entropy= -0.387524650785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2320378E+00 (-0.2067567E+00)
number of electron 291.9999963 magnetization 0.2040779
augmentation part -3.3072973 magnetization 0.0175546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2249
0.2249
free energy = -0.387827400048E+03 energy without entropy= -0.387782122786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4648985E-01 (-0.2285673E+00)
number of electron 291.9999955 magnetization 0.2038486
augmentation part -3.3974695 magnetization -0.0136307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
0.8138 0.0953
free energy = -0.387780910201E+03 energy without entropy= -0.387796746206E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1081313E+00 (-0.1703441E-01)
number of electron 291.9999958 magnetization 0.2041358
augmentation part -3.3714690 magnetization -0.0155729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
0.0982 0.6342 0.6342
free energy = -0.387672778916E+03 energy without entropy= -0.387607109039E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.9418690E-02 (-0.3907543E-02)
number of electron 291.9999958 magnetization 0.1999365
augmentation part -3.3651252 magnetization 0.0450882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4063
0.6655 0.6655 0.0986 0.1953
free energy = -0.387663360226E+03 energy without entropy= -0.387581244005E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2026272E-01 (-0.5604116E-02)
number of electron 291.9999958 magnetization 0.2060336
augmentation part -3.3572630 magnetization 0.5696247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.1185 1.1185 0.3586 0.0985 0.1083
free energy = -0.387683622949E+03 energy without entropy= -0.387621647470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2492020E-01 (-0.4146265E-02)
number of electron 291.9999958 magnetization 0.2078531
augmentation part -3.3548387 magnetization 0.0471374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
1.2783 1.2783 0.5616 0.0984 0.3529 0.1087
free energy = -0.387658702750E+03 energy without entropy= -0.387573247600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3656516E-02 (-0.2440709E-03)
number of electron 291.9999958 magnetization 0.2080631
augmentation part -3.3577631 magnetization -0.0225241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
1.6651 1.1538 0.8599 0.8599 0.3458 0.0984 0.1085
free energy = -0.387662359265E+03 energy without entropy= -0.387578012491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.4592038E-03 (-0.3234419E-03)
number of electron 291.9999958 magnetization 0.2073258
augmentation part -3.3612219 magnetization 0.0278220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
1.9669 1.1228 1.1228 0.6622 0.6622 0.0984 0.3462 0.1085
free energy = -0.387662818469E+03 energy without entropy= -0.387581023304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.1002700E-04 (-0.5407241E-04)
number of electron 291.9999958 magnetization 0.2054695
augmentation part -3.3615617 magnetization 0.0155722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.9702 1.1012 1.1012 0.6935 0.6935 0.0984 0.3460 0.5722 0.1085
free energy = -0.387662828496E+03 energy without entropy= -0.387582028403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2956857E-04 (-0.2833269E-04)
number of electron 291.9999958 magnetization 0.2048564
augmentation part -3.3609269 magnetization 0.0354618
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
1.9815 1.0928 1.0928 0.7667 0.7667 0.6079 0.3462 0.0984 0.5804 0.1085
free energy = -0.387662798927E+03 energy without entropy= -0.387581848099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.9893816E-05 (-0.2864815E-05)
number of electron 291.9999958 magnetization 0.2048564
augmentation part -3.3609269 magnetization 0.0354618
free energy = -0.387662789034E+03 energy without entropy= -0.387581914480E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1378 2 -89.4359 3 -88.9655 4 -89.4503 5 -89.5727
6 -89.5733 7 -89.2793 8 -89.1573 9 -89.2822 10 -89.1840
11 -89.1637 12 -89.2808 13 -89.3783 14 -89.4889 15 -90.0733
16 -89.2785 17 -89.5287 18 -89.2887 19 -89.3311 20 -89.4008
21 -89.6929 22 -89.0554 23 -89.5171 24 -89.2614 25 -89.3736
26 -89.1310 27 -89.1116 28 -89.4116 29 -89.1842 30 -89.3018
31 -89.4063 32 -89.2406 33 -89.4472 34 -89.6577 35 -90.0596
36 -89.4536 37 -89.0697 38 -89.2850 39 -89.3466 40 -90.2582
41 -76.0932 42 -76.3050 43 -75.9939 44 -76.4056 45 -76.3396
46 -76.4832 47 -76.3411 48 -77.0558 49 -76.9571 50 -76.6163
51 -76.6938 52 -76.1216 53 -76.2531 54 -76.8924 55 -95.6034
56 -95.7552 57 -95.6511 58 -95.1617 59 -39.3637 60 -39.3986
61 -39.4374 62 -39.7369 63 -39.6653 64 -40.9135 65 -38.5347
66 -38.7794 67 -41.0289 68 -40.5983 69 -40.2697 70 -39.7816
71 -39.8792 72 -40.2693 73 -36.4759 74 -68.4312
E-fermi : -0.1556 XC(G=0): -5.4782 alpha+bet : -5.6561
Fermi energy: -0.1555559160
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5398 1.00000
2 -21.3663 1.00000
3 -21.2152 1.00000
4 -21.0366 1.00000
5 -20.8520 1.00000
6 -20.7829 1.00000
7 -20.6624 1.00000
8 -20.5585 1.00000
9 -20.4673 1.00000
10 -20.4247 1.00000
11 -20.3289 1.00000
12 -20.2383 1.00000
13 -20.0316 1.00000
14 -19.7515 1.00000
15 -16.6957 1.00000
16 -15.7319 1.00000
17 -15.5392 1.00000
18 -15.2836 1.00000
19 -14.9537 1.00000
20 -11.6284 1.00000
21 -11.0668 1.00000
22 -10.9474 1.00000
23 -10.7296 1.00000
24 -10.6279 1.00000
25 -10.3787 1.00000
26 -10.2633 1.00000
27 -10.1883 1.00000
28 -10.0997 1.00000
29 -9.8345 1.00000
30 -9.7147 1.00000
31 -9.6687 1.00000
32 -9.5763 1.00000
33 -9.5020 1.00000
34 -9.3230 1.00000
35 -9.2404 1.00000
36 -9.1932 1.00000
37 -9.0775 1.00000
38 -9.0183 1.00000
39 -8.9810 1.00000
40 -8.9106 1.00000
41 -8.7191 1.00000
42 -8.5954 1.00000
43 -8.5166 1.00000
44 -8.4306 1.00000
45 -8.2322 1.00000
46 -8.0561 1.00000
47 -7.9492 1.00000
48 -7.7652 1.00000
49 -7.7368 1.00000
50 -7.5759 1.00000
51 -7.4451 1.00000
52 -7.3166 1.00000
53 -7.2466 1.00000
54 -7.1441 1.00000
55 -7.0847 1.00000
56 -7.0011 1.00000
57 -6.8935 1.00000
58 -6.8173 1.00000
59 -6.6248 1.00000
60 -6.4849 1.00000
61 -6.3763 1.00000
62 -6.3609 1.00000
63 -6.2923 1.00000
64 -6.2030 1.00000
65 -6.0731 1.00000
66 -5.9349 1.00000
67 -5.8026 1.00000
68 -5.7292 1.00000
69 -5.6798 1.00000
70 -5.5717 1.00000
71 -5.5342 1.00000
72 -5.4387 1.00000
73 -5.2641 1.00000
74 -5.2305 1.00000
75 -5.1331 1.00000
76 -5.0732 1.00000
77 -5.0569 1.00000
78 -4.9914 1.00000
79 -4.9367 1.00000
80 -4.8741 1.00000
81 -4.8245 1.00000
82 -4.6099 1.00000
83 -4.5170 1.00000
84 -4.4618 1.00000
85 -4.4143 1.00000
86 -4.3900 1.00000
87 -4.2845 1.00000
88 -4.2485 1.00000
89 -4.2384 1.00000
90 -4.1775 1.00000
91 -4.1462 1.00000
92 -4.0619 1.00000
93 -3.9720 1.00000
94 -3.9337 1.00000
95 -3.8830 1.00000
96 -3.8680 1.00000
97 -3.8477 1.00000
98 -3.7277 1.00000
99 -3.6893 1.00000
100 -3.5809 1.00000
101 -3.4890 1.00000
102 -3.4502 1.00000
103 -3.4145 1.00000
104 -3.3490 1.00000
105 -3.2815 1.00000
106 -3.2534 1.00000
107 -3.1862 1.00000
108 -3.0718 1.00000
109 -3.0556 1.00000
110 -3.0100 1.00000
111 -2.9649 1.00000
112 -2.9305 1.00000
113 -2.8152 1.00000
114 -2.7823 1.00000
115 -2.7244 1.00000
116 -2.6033 1.00000
117 -2.4908 1.00000
118 -2.4494 1.00000
119 -2.4116 1.00000
120 -2.3486 1.00000
121 -2.3215 1.00000
122 -2.1410 1.00000
123 -2.1012 1.00000
124 -2.0224 1.00000
125 -1.9569 1.00000
126 -1.9274 1.00000
127 -1.9075 1.00000
128 -1.8325 1.00000
129 -1.7879 1.00000
130 -1.7214 1.00000
131 -1.6785 1.00000
132 -1.6519 1.00000
133 -1.5157 1.00000
134 -1.4977 1.00000
135 -1.4596 1.00000
136 -1.2467 1.00000
137 -1.2092 1.00000
138 -1.1274 1.00000
139 -0.9832 1.00000
140 -0.8857 1.00000
141 -0.8720 1.00000
142 -0.5309 1.01166
143 -0.3948 1.03533
144 -0.3125 0.98609
145 -0.1430 0.44719
146 -0.1159 0.33563
147 -0.0741 0.18512
148 0.2829 -0.00409
149 0.3824 -0.00048
150 0.6921 -0.00000
151 1.0707 -0.00000
152 1.2380 -0.00000
153 1.3246 -0.00000
154 1.4238 -0.00000
155 1.5355 -0.00000
156 1.5692 -0.00000
157 1.6074 -0.00000
158 1.6533 -0.00000
159 1.7500 -0.00000
160 1.8778 -0.00000
161 2.0447 -0.00000
162 2.0996 -0.00000
163 2.1127 -0.00000
164 2.2153 -0.00000
165 2.2440 -0.00000
166 2.2830 -0.00000
167 2.5713 -0.00000
168 2.6081 -0.00000
169 2.7197 -0.00000
170 2.8168 -0.00000
171 2.9468 -0.00000
172 2.9851 -0.00000
173 3.0796 -0.00000
174 3.1080 -0.00000
175 3.1518 -0.00000
176 3.2458 -0.00000
177 3.2885 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30024.92429-35127.61042 29900.19520 75.64644 278.36807 -118.88732
Hartree 33464.36431-30178.89607 33098.31414 57.55922 188.82641 -86.01113
E(xc) -1102.44526 -1101.99091 -1101.23075 0.15657 0.05447 -0.27045
Local -67468.86444 61350.86796-66942.43859 -129.81964 -454.24710 205.38284
n-local 1469.14289 1464.67234 1463.10038 0.06873 4.32612 4.08050
augment -216.89599 -214.74922 -216.42094 1.02786 -1.71005 -0.98960
Kinetic 3723.24105 3681.27716 3685.22623 -5.23207 -17.91397 -4.32646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.0349487 -9.8610584 3.3137801 -0.5928898 -2.2960590 -1.0216159
in kB 7.6441944 -7.5117322 2.5242958 -0.4516381 -1.7490394 -0.7782233
external PRESSURE = 0.8855860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.125E+03 0.351E+02 0.378E+02 0.171E-12 0.216E-11 -.711E-13 -.125E+03 -.345E+02 -.379E+02 0.332E-01 -.617E+00 0.729E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14422 11.66806 0.78948 0.021654 0.054529 -0.021938
0.08652 13.67828 4.67101 -0.014074 -0.073690 -0.064338
2.09747 11.66130 2.04411 0.048525 -0.021269 -0.010997
2.00452 13.60793 3.30026 0.026475 0.063908 0.127192
0.00000 6.00516 4.68704 -0.250568 -0.158674 1.017582
1.91578 6.00516 3.44091 0.243940 -0.571898 -1.079284
0.00000 7.85188 0.68394 -0.022924 -0.133655 -0.701118
1.91578 7.85188 2.02538 -0.175228 0.475295 0.037813
0.00000 9.78944 4.73287 0.038339 -0.028998 0.285298
1.91578 9.78944 3.39507 0.201907 -0.295111 -0.018488
0.03885 11.76317 6.04510 -0.000265 -0.092918 0.076946
0.10325 13.68561 10.37373 -0.048517 -0.012186 -0.013372
1.92487 11.82676 7.51214 0.018970 0.003099 -0.027623
1.82527 13.89027 8.81087 -0.041136 0.030966 -0.030848
1.91578 6.00516 8.85954 -0.455237 0.474086 0.097172
0.00000 7.85188 6.10257 0.027508 0.321990 -0.351818
1.91578 7.85188 7.44401 0.087889 -0.011468 -0.228081
0.00000 9.78944 10.15150 0.387063 -0.412484 0.567284
1.91578 9.78944 8.81370 0.075615 0.253938 -0.364620
3.97751 11.83550 0.50082 0.074853 0.038998 -0.077668
3.88886 13.73420 4.71663 0.062139 0.336160 0.206585
5.78266 11.70251 2.09865 0.001731 -0.018466 0.007125
5.80448 13.66715 3.33557 -0.052467 -0.006282 0.096837
3.83155 6.00516 4.68704 -0.024041 0.620707 1.573888
5.74733 6.00516 3.44091 -0.074583 -0.485008 -1.217669
3.83155 7.85188 0.68394 -0.020900 0.587922 -0.305462
5.74733 7.85188 2.02538 0.134089 0.449248 -0.011378
3.83155 9.78944 4.73287 0.001566 -0.297366 0.431183
5.74733 9.78944 3.39507 -0.119303 -0.243396 0.026696
3.84850 11.76683 6.09808 0.006650 0.079303 0.032639
3.71937 13.99581 10.19404 0.027149 0.011455 -0.087119
5.80170 11.80689 7.43960 -0.009977 0.036516 0.004753
5.77620 13.58289 9.12249 -0.029505 0.111781 -0.057356
3.83155 6.00516 10.10567 -0.018001 -0.918659 1.408917
5.74733 6.00516 8.85954 0.729048 0.517128 -0.516467
5.74733 7.85188 7.44401 -0.142264 0.012477 0.077051
3.83155 9.78944 10.15150 -0.482374 -0.305215 0.475804
5.74733 9.78944 8.81370 -0.165762 -0.159064 -1.178670
0.60037 16.62991 8.65441 0.191234 -0.185851 0.323072
3.62402 16.80056 5.20414 0.167860 0.632870 -0.114287
1.42847 15.24848 7.87905 -0.040654 0.056160 -0.107333
3.91707 15.21948 5.51837 0.213943 -0.715268 0.042286
0.20479 15.09498 5.50924 -0.056837 -0.032798 0.434759
2.03113 15.01676 2.36393 0.057103 -0.010310 -0.200980
0.16817 14.97154 0.63173 -0.047964 0.035478 0.028929
5.82750 14.96758 2.26528 -0.158871 0.048925 -0.240709
3.83808 15.28692 0.42234 -0.145640 0.053672 0.245602
5.39856 12.01311 10.10538 -0.010291 0.076036 0.010608
7.54231 4.64956 5.74148 0.013985 -0.223363 -0.060363
1.87918 4.63960 2.39532 -0.067084 -0.038500 -0.055371
1.37532 4.48885 8.58037 -0.048128 -0.040032 -0.001958
5.95532 4.62003 2.49018 -0.015190 -0.027002 -0.054948
3.90874 4.67661 0.32290 -0.011945 -0.018209 0.035677
6.26771 4.57905 8.16668 0.014546 -0.022958 -0.021272
4.96086 17.59503 3.86649 0.033676 -0.120217 0.050767
6.06152 15.68561 8.13308 -0.142160 -0.194983 -0.006535
3.79783 17.90706 6.89784 0.022364 -0.089861 0.066694
0.37457 18.03583 7.10714 -0.056941 0.119266 -0.124035
0.61731 15.08591 6.43085 -0.069896 -0.040822 -0.276014
1.25648 15.08391 1.69545 -0.026909 -0.074968 -0.078600
7.01639 15.05629 1.23454 -0.004063 0.001209 -0.032331
5.04783 15.11197 1.64061 0.143082 0.016251 0.108040
3.11005 15.32991 1.12006 0.164662 -0.021636 -0.160024
6.20392 11.43995 10.25907 -0.067890 0.000490 0.040898
1.31801 16.49013 4.98504 -0.310290 0.334046 0.071124
2.07207 16.58364 3.53458 -0.049691 0.192928 -0.389684
7.62757 3.77156 5.31832 -0.017501 0.180325 0.092849
0.97593 4.38163 2.11402 0.077128 0.003806 0.032499
0.40835 4.36052 8.40521 0.030332 -0.002818 0.006568
5.31993 4.51554 1.73837 0.022741 -0.000234 0.033567
3.13886 4.57671 0.94070 0.021065 -0.000482 -0.019401
6.55035 4.62188 7.20642 -0.003364 0.002304 0.003051
2.12868 19.48253 4.42584 -0.071832 -0.613307 0.030971
2.07852 16.96739 4.48200 0.181434 0.486157 0.099433
-----------------------------------------------------------------------------------
total drift: 0.009099 0.012148 0.002591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.6627890336 eV
energy without entropy= -387.5819144796 energy(sigma->0) = -387.63583085
d Force = 0.8089129E-01[ 0.248E-01, 0.137E+00] d Energy = 0.8140162E-01-0.510E-03
d Force =-0.2322170E+02[-0.236E+02,-0.229E+02] d Ewald =-0.2321955E+02-0.215E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.081402 1 .order -0.080891 -0.136933 -0.024849
(g-gl).g = 0.141E+00 g.g = 0.159E+00 gl.gl = 0.258E+00
g(Force) = 0.159E+00 g(Stress)= 0.000E+00 ortho = 0.196E-03
gamma = 0.54608
trial = 0.86017
opt step = 1.04475 (harmonic = 1.05087) maximal distance =0.04476265
next E = -387.665460 (d E = -0.08407)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.3902532E-03 (-0.9914266E-01)
number of electron 291.9999963 magnetization 0.2040184
augmentation part -3.3653120 magnetization 0.0241445
free energy = -0.387662408674E+03 energy without entropy= -0.387584476916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.8418013E-02 (-0.5527395E-02)
number of electron 291.9999964 magnetization 0.2024103
augmentation part -3.3534518 magnetization 0.0952245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2210
0.2210
free energy = -0.387670826687E+03 energy without entropy= -0.387583318091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.1442875E-02 (-0.8913689E-02)
number of electron 291.9999962 magnetization 0.1962772
augmentation part -3.3753117 magnetization 0.1129388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2725
0.4718 0.0731
free energy = -0.387672269562E+03 energy without entropy= -0.387608688517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.3380407E-02 (-0.4590392E-02)
number of electron 291.9999963 magnetization 0.1999781
augmentation part -3.3643586 magnetization 0.4796387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
0.8411 0.0798 0.1035
free energy = -0.387675649970E+03 energy without entropy= -0.387610720981E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1235018E-01 (-0.1430150E-02)
number of electron 291.9999963 magnetization 0.1978494
augmentation part -3.3642060 magnetization 0.0931438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3950
0.6973 0.6973 0.0803 0.1051
free energy = -0.387663299792E+03 energy without entropy= -0.387587585205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.1876882E-02 (-0.2985715E-03)
number of electron 291.9999963 magnetization 0.1878456
augmentation part -3.3625847 magnetization 0.0650253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5181
1.0534 1.0534 0.2984 0.0805 0.1050
free energy = -0.387665176675E+03 energy without entropy= -0.387585424750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3242242E-03 (-0.1760723E-03)
number of electron 291.9999963 magnetization 0.1823009
augmentation part -3.3621536 magnetization 0.1097346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.0130 1.0130 0.1050 0.0804 0.4326 0.4326
free energy = -0.387664852451E+03 energy without entropy= -0.387586355344E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.3007123E-03 (-0.4516699E-04)
number of electron 291.9999963 magnetization 0.1823954
augmentation part -3.3622224 magnetization 0.1277643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4496
1.0245 1.0245 0.4286 0.4286 0.0804 0.1050 0.0558
free energy = -0.387664551738E+03 energy without entropy= -0.387586713526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6383447E-05 (-0.1473467E-05)
number of electron 291.9999963 magnetization 0.1823954
augmentation part -3.3622224 magnetization 0.1277643
free energy = -0.387664558122E+03 energy without entropy= -0.387586712684E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1390 2 -89.4313 3 -88.9696 4 -89.4532 5 -89.5681
6 -89.5691 7 -89.2690 8 -89.1519 9 -89.2784 10 -89.1794
11 -89.1587 12 -89.2772 13 -89.3755 14 -89.4872 15 -90.0677
16 -89.2732 17 -89.5218 18 -89.2845 19 -89.3267 20 -89.4042
21 -89.7032 22 -89.0547 23 -89.5156 24 -89.2601 25 -89.3694
26 -89.1261 27 -89.1062 28 -89.4081 29 -89.1798 30 -89.2997
31 -89.4016 32 -89.2376 33 -89.4449 34 -89.6529 35 -90.0542
36 -89.4471 37 -89.0650 38 -89.2810 39 -89.3418 40 -90.2476
41 -76.0935 42 -76.3223 43 -75.9826 44 -76.4057 45 -76.3353
46 -76.4835 47 -76.3379 48 -77.0554 49 -76.9568 50 -76.6143
51 -76.6913 52 -76.1189 53 -76.2513 54 -76.8905 55 -95.6003
56 -95.7634 57 -95.6572 58 -95.1841 59 -39.3125 60 -39.3840
61 -39.4214 62 -39.7104 63 -39.6259 64 -40.9146 65 -38.5301
66 -38.7820 67 -41.0113 68 -40.5886 69 -40.2635 70 -39.7738
71 -39.8735 72 -40.2652 73 -36.4708 74 -68.4384
E-fermi : -0.1475 XC(G=0): -5.4628 alpha+bet : -5.6561
Fermi energy: -0.1474501575
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.3621 1.00000
3 -21.2083 1.00000
4 -21.0311 1.00000
5 -20.8473 1.00000
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143 -0.3935 1.03545
144 -0.2881 0.96096
145 -0.1386 0.46253
146 -0.1093 0.34160
147 -0.0631 0.17585
148 0.2912 -0.00408
149 0.3880 -0.00051
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151 1.0755 -0.00000
152 1.2415 -0.00000
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182 3.6339 -0.00000
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184 3.7767 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5386 1.00000
2 -21.3607 1.00000
3 -21.0948 1.00000
4 -21.0299 1.00000
5 -20.9571 1.00000
6 -20.8439 1.00000
7 -20.7805 1.00000
8 -20.4763 1.00000
9 -20.4078 1.00000
10 -20.3591 1.00000
11 -20.2575 1.00000
12 -20.2245 1.00000
13 -20.1187 1.00000
14 -19.7455 1.00000
15 -16.6844 1.00000
16 -15.7354 1.00000
17 -15.5549 1.00000
18 -15.3046 1.00000
19 -14.9737 1.00000
20 -11.3772 1.00000
21 -11.0515 1.00000
22 -10.9083 1.00000
23 -10.6191 1.00000
24 -10.5502 1.00000
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26 -10.3154 1.00000
27 -10.1924 1.00000
28 -10.0863 1.00000
29 -10.0560 1.00000
30 -9.8962 1.00000
31 -9.8567 1.00000
32 -9.7220 1.00000
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91 -4.1906 1.00000
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99 -3.7561 1.00000
100 -3.6886 1.00000
101 -3.6378 1.00000
102 -3.4847 1.00000
103 -3.4276 1.00000
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106 -3.3025 1.00000
107 -3.2358 1.00000
108 -3.2041 1.00000
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110 -3.1272 1.00000
111 -3.0719 1.00000
112 -3.0073 1.00000
113 -2.9381 1.00000
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115 -2.7879 1.00000
116 -2.7466 1.00000
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144 -0.5378 1.00931
145 -0.3810 1.03492
146 -0.2512 0.88021
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -21.2079 1.00000
4 -21.0327 1.00000
5 -20.8443 1.00000
6 -20.7805 1.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30029.16860-35132.43329 29905.84398 73.72477 275.89415 -118.46737
Hartree 33468.27430-30182.76539 33101.87498 56.71210 187.17204 -85.34948
E(xc) -1102.41529 -1102.00245 -1101.22035 0.15389 0.05551 -0.27014
Local -67477.01156 61359.46391-66951.95300 -127.18174 -450.18325 204.16213
n-local 1468.90900 1465.15648 1463.31880 0.02578 4.27102 4.09213
augment -216.88246 -214.76541 -216.40850 1.03680 -1.71037 -0.99013
Kinetic 3723.04166 3681.37432 3685.24516 -5.06079 -17.84100 -4.24871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.6523595 -9.4037189 3.2691789 -0.5891870 -2.3418959 -1.0715682
in kB 7.3527543 -7.1633505 2.4903205 -0.4488174 -1.7839560 -0.8162748
external PRESSURE = 0.8932414 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.529E+02 0.115E+03 0.404E+01 -.602E+02 -.116E+03 -.533E+01 0.739E+01 0.124E+01 0.130E+01 -.600E-04 0.848E-02 -.323E-02
0.346E+02 0.112E+03 0.516E+02 -.394E+02 -.113E+03 -.575E+02 0.486E+01 0.101E+01 0.594E+01 -.179E-02 0.120E-01 0.831E-02
0.527E+02 0.111E+03 -.357E+02 -.585E+02 -.112E+03 0.406E+02 0.584E+01 0.986E+00 -.485E+01 -.131E-03 0.967E-02 0.685E-02
0.851E+00 0.956E+02 0.596E+02 0.120E+01 -.956E+02 -.666E+02 -.205E+01 -.907E-01 0.701E+01 -.438E-02 0.932E-02 -.694E-02
0.526E+01 -.115E+03 0.120E+02 -.535E+01 0.114E+03 -.120E+02 0.199E-01 -.340E-01 -.163E-02 -.817E-03 0.791E-02 0.178E-02
0.646E+02 -.598E+03 0.730E+02 -.662E+02 0.616E+03 -.714E+02 0.184E+01 -.175E+02 -.146E+01 0.982E-02 -.152E+00 0.210E-01
-----------------------------------------------------------------------------------------------
0.125E+03 0.367E+02 0.375E+02 0.114E-12 -.114E-12 -.142E-12 -.125E+03 -.340E+02 -.377E+02 0.689E-01 -.266E+01 0.283E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14462 11.66800 0.78814 0.020772 0.063023 -0.007844
0.08588 13.67612 4.67133 -0.010879 -0.063816 -0.082980
2.09650 11.66191 2.04645 0.067118 -0.032114 -0.038033
2.00559 13.60761 3.30035 0.021059 0.087855 0.143943
0.00000 6.00516 4.68704 -0.250197 -0.149192 1.013133
1.91578 6.00516 3.44091 0.233698 -0.571219 -1.072080
0.00000 7.85188 0.68394 -0.022273 -0.139553 -0.698280
1.91578 7.85188 2.02538 -0.172760 0.479065 0.036658
0.00000 9.78944 4.73287 0.038301 -0.035101 0.285355
1.91578 9.78944 3.39507 0.202327 -0.301322 -0.016592
0.03904 11.76258 6.04432 -0.002487 -0.100495 0.098273
0.10295 13.68581 10.37292 -0.051916 -0.016283 -0.008419
1.92494 11.82688 7.51295 0.021142 0.002290 -0.041669
1.82535 13.89033 8.81104 -0.049921 0.037517 -0.039986
1.91578 6.00516 8.85954 -0.455367 0.481424 0.099333
0.00000 7.85188 6.10257 0.027606 0.321801 -0.351396
1.91578 7.85188 7.44401 0.088087 -0.012317 -0.226410
0.00000 9.78944 10.15150 0.387587 -0.417679 0.567132
1.91578 9.78944 8.81370 0.076125 0.251254 -0.363489
3.97957 11.83632 0.49741 0.060627 0.034754 -0.049499
3.88894 13.73773 4.71913 0.072348 0.331794 0.198215
5.78289 11.70246 2.10062 -0.002016 -0.019111 -0.014128
5.80370 13.66719 3.33503 -0.051805 -0.018173 0.127894
3.83155 6.00516 4.68704 -0.024421 0.631343 1.559660
5.74733 6.00516 3.44091 -0.063850 -0.486287 -1.211065
3.83155 7.85188 0.68394 -0.021049 0.589054 -0.305960
5.74733 7.85188 2.02538 0.130744 0.452929 -0.012508
3.83155 9.78944 4.73287 0.001389 -0.299461 0.428872
5.74733 9.78944 3.39507 -0.119650 -0.251497 0.030405
3.84840 11.76703 6.09696 0.009130 0.089728 0.052737
3.71893 13.99661 10.19321 0.037972 -0.009943 -0.103089
5.80177 11.80706 7.44048 -0.011961 0.040174 -0.004014
5.77637 13.58661 9.12097 -0.037151 0.087144 -0.050991
3.83155 6.00516 10.10567 -0.017942 -0.913401 1.405915
5.74733 6.00516 8.85954 0.729173 0.523166 -0.514367
5.74733 7.85188 7.44401 -0.142049 0.012285 0.079231
3.83155 9.78944 10.15150 -0.487679 -0.314376 0.473199
5.74733 9.78944 8.81370 -0.165502 -0.160284 -1.178154
0.60169 16.63159 8.65370 0.205069 -0.222697 0.382652
3.62578 16.79877 5.20534 0.044955 0.787249 -0.220040
1.42801 15.24863 7.87836 -0.040223 0.051098 -0.122993
3.92061 15.22544 5.52026 0.222261 -0.923156 0.049102
0.19985 15.09224 5.50943 0.012836 -0.006955 0.562959
2.03293 15.01418 2.36075 0.033762 0.007107 -0.214663
0.16810 14.97132 0.63116 -0.073180 0.046702 0.057544
5.82890 14.96623 2.26508 -0.229134 0.087457 -0.310437
3.83939 15.28591 0.42135 -0.216801 0.089369 0.344024
5.39759 12.01257 10.10652 -0.003549 0.095638 -0.000852
7.54225 4.65028 5.74159 0.018757 -0.291500 -0.081109
1.87950 4.64006 2.39530 -0.090813 -0.052585 -0.066984
1.37541 4.48905 8.58060 -0.064620 -0.050527 -0.006655
5.95545 4.62031 2.49028 -0.026291 -0.034059 -0.069991
3.90893 4.67689 0.32283 -0.020971 -0.025166 0.046865
6.26772 4.57929 8.16676 0.018704 -0.029795 -0.031554
4.96164 17.59276 3.86814 0.051200 -0.106872 0.028434
6.05982 15.68150 8.13392 -0.147025 -0.178401 -0.019428
3.79874 17.90317 6.89623 0.023105 -0.044176 0.125408
0.37438 18.03422 7.11021 -0.064591 0.152035 -0.172703
0.61906 15.08612 6.43268 -0.124456 -0.048348 -0.390899
1.25518 15.08375 1.69416 -0.002809 -0.086212 -0.065102
7.01558 15.05696 1.23498 0.022351 -0.008479 -0.053438
5.04657 15.11313 1.64004 0.208885 -0.000216 0.152221
3.10886 15.33065 1.12138 0.236854 -0.037544 -0.229351
6.20329 11.43998 10.25947 -0.065974 -0.004358 0.043819
1.31665 16.49804 4.98644 -0.290041 0.336466 0.026909
2.07307 16.58917 3.53205 -0.068811 0.181748 -0.375063
7.62762 3.77086 5.31818 -0.023106 0.239110 0.120127
0.97583 4.38123 2.11411 0.101316 0.011892 0.040303
0.40820 4.36026 8.40516 0.044228 0.000466 0.009672
5.31976 4.51533 1.73826 0.033355 0.002649 0.045746
3.13880 4.57655 0.94069 0.029855 0.001587 -0.026313
6.55036 4.62178 7.20630 -0.004948 0.003413 0.010371
2.12868 19.48253 4.42584 -0.070767 -0.604872 0.028082
2.07753 16.97203 4.47971 0.256283 0.456956 0.174331
-----------------------------------------------------------------------------------
total drift: 0.008589 0.027283 -0.001534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.6645581217 eV
energy without entropy= -387.5867126835 energy(sigma->0) = -387.63860964
d Force = 0.2685557E-02[ 0.388E-04, 0.533E-02] d Energy = 0.1769088E-02 0.916E-03
d Force =-0.5070200E+01[-0.509E+01,-0.505E+01] d Ewald =-0.5070180E+01-0.200E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.3325877E-01 (-0.8656271E+00)
number of electron 291.9999978 magnetization 0.1743535
augmentation part -3.3676573 magnetization 0.0902756
free energy = -0.387697810508E+03 energy without entropy= -0.387628636873E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1461477E+00 (-0.1215151E+00)
number of electron 291.9999984 magnetization 0.1714541
augmentation part -3.3082521 magnetization 0.2707195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1369
0.1369
free energy = -0.387843958244E+03 energy without entropy= -0.387802712932E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1123647E+00 (-0.9330277E-01)
number of electron 291.9999977 magnetization 0.1591965
augmentation part -3.3748519 magnetization 0.1207251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
0.8190 0.0847
free energy = -0.387731593570E+03 energy without entropy= -0.387676903346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5310458E-02 (-0.1080896E-01)
number of electron 291.9999979 magnetization 0.1585737
augmentation part -3.3609677 magnetization 0.4116932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
0.8464 0.0847 0.0749
free energy = -0.387726283112E+03 energy without entropy= -0.387660212504E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1143059E-02 (-0.2744071E-03)
number of electron 291.9999979 magnetization 0.1587670
augmentation part -3.3622533 magnetization 0.4555278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2926
0.7769 0.0848 0.2083 0.1004
free energy = -0.387727426171E+03 energy without entropy= -0.387662713964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.6631086E-02 (-0.2480956E-03)
number of electron 291.9999979 magnetization 0.1447274
augmentation part -3.3628113 magnetization 0.3095309
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5188
1.0211 1.0211 0.3571 0.0848 0.1097
free energy = -0.387720795085E+03 energy without entropy= -0.387648072812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.2837304E-02 (-0.8840505E-03)
number of electron 291.9999979 magnetization 0.1188795
augmentation part -3.3605424 magnetization 0.1142598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
1.3650 1.3650 0.5084 0.5084 0.0848 0.1094
free energy = -0.387717957781E+03 energy without entropy= -0.387638795606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1886584E-02 (-0.5176675E-03)
number of electron 291.9999979 magnetization 0.1065922
augmentation part -3.3601812 magnetization 0.1979866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.7681 1.2006 0.6444 0.6444 0.4322 0.0848 0.1094
free energy = -0.387716071197E+03 energy without entropy= -0.387638501490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.1481855E-02 (-0.1009009E-03)
number of electron 291.9999979 magnetization 0.0806478
augmentation part -3.3610007 magnetization 0.1847608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
2.1467 1.2174 1.2174 0.6558 0.6558 0.4604 0.0848 0.1094
free energy = -0.387714589343E+03 energy without entropy= -0.387638209263E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2530830E-02 (-0.1183956E-03)
number of electron 291.9999979 magnetization 0.0569303
augmentation part -3.3621773 magnetization 0.1629912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
2.4628 1.3826 1.3826 0.1094 0.0848 0.5753 0.5753 0.6247 0.4324
free energy = -0.387712058513E+03 energy without entropy= -0.387636330143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1531318E-02 (-0.5826669E-04)
number of electron 291.9999979 magnetization 0.0340540
augmentation part -3.3621420 magnetization 0.1647327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
2.5922 1.3926 1.3926 0.1094 0.0848 0.6668 0.6668 0.7172 0.7172 0.4504
free energy = -0.387710527195E+03 energy without entropy= -0.387634842599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.4072965E-03 (-0.4872131E-04)
number of electron 291.9999979 magnetization 0.0028666
augmentation part -3.3616911 magnetization 0.1587608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.5854 1.3888 1.3888 0.1094 0.0848 0.9440 0.9440 0.6660 0.6660 0.6543
0.4425
free energy = -0.387710119899E+03 energy without entropy= -0.387634438389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.2789365E-03 (-0.7078417E-04)
number of electron 291.9999979 magnetization -0.0416741
augmentation part -3.3614545 magnetization 0.1376998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
2.9560 2.3052 1.0998 1.0998 1.0967 1.0967 0.1094 0.0848 0.6177 0.6177
0.4478 0.6305
free energy = -0.387710398835E+03 energy without entropy= -0.387634312132E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1726092E-02 (-0.1368536E-03)
number of electron 291.9999979 magnetization -0.0983660
augmentation part -3.3612216 magnetization 0.1282641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
3.2098 2.4947 1.1337 1.1337 1.0981 1.0981 0.1094 0.0848 0.6145 0.6145
0.6400 0.4542 0.4064
free energy = -0.387712124927E+03 energy without entropy= -0.387635422850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2632024E-02 (-0.2332821E-03)
number of electron 291.9999979 magnetization -0.0930501
augmentation part -3.3609975 magnetization 0.1946172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
3.2269 2.3428 1.1878 1.1578 1.1578 1.1236 1.1236 0.1094 0.0848 0.6291
0.6291 0.4464 0.6623 0.6035
free energy = -0.387714756951E+03 energy without entropy= -0.387637501214E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.2675906E-03 (-0.9488192E-05)
number of electron 291.9999979 magnetization -0.0913802
augmentation part -3.3608603 magnetization 0.1905183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
3.2682 2.3230 1.3279 1.1558 1.1558 1.1349 1.1349 0.1094 0.0848 0.6290
0.6290 0.4464 0.6379 0.6379 0.0484
free energy = -0.387714489361E+03 energy without entropy= -0.387637290332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9635617E-04 (-0.5083812E-06)
number of electron 291.9999979 magnetization -0.0730553
augmentation part -3.3608635 magnetization 0.2069113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
3.2652 2.3235 1.2912 1.1548 1.1548 1.1354 1.1354 0.1094 0.0848 0.6290
0.6290 0.4464 0.6380 0.6380 0.0569 0.0828
free energy = -0.387714393004E+03 energy without entropy= -0.387637205675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8653389E-03 (-0.2721888E-04)
number of electron 291.9999979 magnetization 0.0233462
augmentation part -3.3609995 magnetization 0.2815813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
6.1590 3.7105 2.5527 1.3438 1.3438 0.1094 0.0848 0.8698 0.8698 0.9073
0.9073 0.6257 0.6257 0.7224 0.4467 0.6126 0.2952
free energy = -0.387713527666E+03 energy without entropy= -0.387636596645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5312180E-02 (-0.8030464E-03)
number of electron 291.9999979 magnetization 0.1440292
augmentation part -3.3613773 magnetization 0.2780670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
14.5687 4.2449 2.5935 1.3336 1.3336 0.1094 1.0158 1.0158 0.0848 0.9398
0.9398 0.6284 0.6284 0.4468 0.6482 0.6482 0.6208 0.2983
free energy = -0.387708215486E+03 energy without entropy= -0.387633374282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.5986990E-02 (-0.1071254E-02)
number of electron 291.9999979 magnetization 0.1340704
augmentation part -3.3617653 magnetization 0.1213093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
11.4034 4.2229 2.6211 1.3633 1.3633 1.0142 1.0142 0.1094 0.0848 0.9071
0.9071 0.6285 0.6285 0.4468 0.6448 0.6448 0.6574 0.5487 0.2994
free energy = -0.387702228496E+03 energy without entropy= -0.387631290267E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.4044956E-03 (-0.4348502E-04)
number of electron 291.9999979 magnetization 0.1265628
augmentation part -3.3620736 magnetization 0.1239855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
10.6046 4.2474 2.6228 0.9358 1.3831 1.3831 1.0118 1.0118 0.1094 0.8882
0.8882 0.0848 0.6281 0.6281 0.4468 0.6668 0.6668 0.6267 0.2986 0.0882
free energy = -0.387702632992E+03 energy without entropy= -0.387631348966E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1426018E-03 (-0.2991234E-05)
number of electron 291.9999979 magnetization 0.0737032
augmentation part -3.3620535 magnetization 0.0785010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
5.6937 5.6937 4.6625 2.5765 1.4225 1.4225 1.0719 1.0719 0.1094 0.8752
0.8752 0.0848 0.6292 0.6292 0.6989 0.6989 0.6143 0.4468 0.3827 0.3827
0.3063
free energy = -0.387702775593E+03 energy without entropy= -0.387631231595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1891165E-02 (-0.1360330E-03)
number of electron 291.9999979 magnetization -0.1766732
augmentation part -3.3620498 magnetization -0.1177771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.0358 8.0358 5.1495 2.6608 1.4843 1.4843 0.1094 1.1216 1.1216 0.0848
0.9069 0.9069 0.6282 0.6282 0.6728 0.6728 0.7306 0.4468 0.5859 0.5859
0.3250 0.3250
free energy = -0.387704666758E+03 energy without entropy= -0.387631547746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.7159575E-02 (-0.3372747E-02)
number of electron 291.9999979 magnetization -0.1977821
augmentation part -3.3611385 magnetization 0.1127509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
9.0446 9.0446 5.0474 2.7441 1.4400 1.4400 1.1744 1.1744 0.1094 0.9316
0.9316 0.0848 0.6725 0.6725 0.6219 0.6219 0.6610 0.6610 0.5944 0.4468
0.3689 0.3103 0.3103
free energy = -0.387711826333E+03 energy without entropy= -0.387633738570E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.7388110E-03 (-0.1875012E-03)
number of electron 291.9999979 magnetization -0.2002624
augmentation part -3.3602991 magnetization 0.1346111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
9.0451 9.0451 5.0404 2.7507 1.4405 1.4405 1.1748 1.1748 0.9239 0.9239
0.1094 0.0848 0.6724 0.6724 0.6231 0.6231 0.6548 0.6548 0.5801 0.4468
0.3753 0.3071 0.2823 0.0386
free energy = -0.387712565144E+03 energy without entropy= -0.387634282722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1345522E-03 (-0.5671328E-05)
number of electron 291.9999979 magnetization -0.1698350
augmentation part -3.3602724 magnetization 0.1662624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
8.8874 8.8874 5.1283 2.7320 1.4389 1.4389 1.1679 1.1679 0.9111 0.9111
0.1094 0.0848 0.2747 0.6505 0.6505 0.6148 0.6148 0.6518 0.6518 0.5901
0.4468 0.4024 0.4024 0.3741 0.3133
free energy = -0.387712699696E+03 energy without entropy= -0.387634414386E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.6186845E-03 (-0.6211275E-04)
number of electron 291.9999979 magnetization -0.0959125
augmentation part -3.3603071 magnetization 0.2044825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
7.1763 7.1763 5.4384 2.6318 1.0276 1.4698 1.4698 1.1883 1.1883 0.1094
0.8930 0.8930 0.6875 0.6875 0.0848 0.7382 0.6295 0.6295 0.6908 0.6908
0.5869 0.5319 0.4469 0.4117 0.3635 0.3147
free energy = -0.387712081012E+03 energy without entropy= -0.387634090342E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.2957645E-03 (-0.5277334E-03)
number of electron 291.9999979 magnetization -0.0409656
augmentation part -3.3601954 magnetization 0.1608571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
5.5323 4.7811 3.6266 3.6266 2.5738 1.4634 1.4634 1.3383 1.3383 0.8566
0.8566 0.1094 0.9717 0.9717 0.0848 0.7700 0.7004 0.7004 0.6242 0.6242
0.6271 0.6271 0.4468 0.4779 0.4779 0.3625 0.3148
free energy = -0.387711785247E+03 energy without entropy= -0.387635074314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.1816431E-02 (-0.3478346E-03)
number of electron 291.9999979 magnetization -0.0008391
augmentation part -3.3599744 magnetization 0.1249476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
12.2066 5.5509 2.1337 2.1337 2.5364 1.5763 1.5763 1.3695 1.3695 1.0018
1.0018 0.1094 0.9513 0.9513 0.0848 0.8016 0.7018 0.7018 0.6266 0.6266
0.6173 0.6173 0.5723 0.5723 0.4467 0.4246 0.3659 0.3147
free energy = -0.387713601678E+03 energy without entropy= -0.387638414758E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.4478560E-03 (-0.1082750E-03)
number of electron 291.9999979 magnetization 0.0779023
augmentation part -3.3599421 magnetization 0.1535329
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
16.2193 5.5170 2.4725 2.4725 2.5790 1.5090 1.5090 1.4073 1.4073 1.1074
1.1074 0.1094 0.9525 0.9525 0.0848 0.9178 0.8049 0.8049 0.6270 0.6270
0.6946 0.6946 0.5858 0.5489 0.5489 0.4469 0.4569 0.3637 0.3147
free energy = -0.387714049534E+03 energy without entropy= -0.387639976769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.5528794E-02 (-0.5354898E-03)
number of electron 291.9999979 magnetization 0.1528298
augmentation part -3.3595501 magnetization 0.1247493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
22.0100 6.6474 3.2891 2.4384 2.4384 1.4377 1.4377 1.5288 1.5288 1.0119
1.0119 0.1094 1.0034 1.0034 0.0848 0.9875 0.8355 0.8355 0.6270 0.6270
0.7078 0.7078 0.6260 0.6260 0.5589 0.5589 0.4471 0.4520 0.3636 0.3147
free energy = -0.387719578328E+03 energy without entropy= -0.387648450509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.3628050E-02 (-0.4582443E-03)
number of electron 291.9999979 magnetization 0.2222968
augmentation part -3.3588036 magnetization 0.1070444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
27.0592 7.4968 4.1102 1.4208 1.4208 2.0025 1.7067 1.7067 1.8121 0.9796
0.9796 0.1094 1.0173 1.0173 0.0848 0.8533 0.8533 0.8789 0.8789 0.6268
0.6268 0.6555 0.6555 0.6908 0.6396 0.5451 0.5451 0.4470 0.4540 0.3638
0.3147
free energy = -0.387723206378E+03 energy without entropy= -0.387655132150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.1013290E-03 (-0.2461892E-03)
number of electron 291.9999979 magnetization 0.2237561
augmentation part -3.3585466 magnetization 0.0392613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
26.1929 7.5781 4.0026 1.4242 1.4242 1.9070 1.9070 1.7106 1.7106 0.9850
0.9850 0.9933 0.9933 0.8514 0.8514 0.9039 0.9039 0.0848 0.1094 0.6269
0.6269 0.6613 0.6613 0.6983 0.6311 0.5514 0.5514 0.4470 0.4529 0.3638
0.3147 0.1085
free energy = -0.387723307707E+03 energy without entropy= -0.387657932701E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2113900E-05 (-0.1099818E-04)
number of electron 291.9999979 magnetization 0.2244001
augmentation part -3.3587066 magnetization 0.0382695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
26.2282 7.6230 3.9081 1.4193 1.4193 1.9165 1.9165 1.7059 1.7059 0.9782
0.9782 1.0389 1.0389 0.8523 0.8523 0.1094 0.0848 0.8475 0.8475 0.6266
0.6266 0.6712 0.6712 0.7074 0.6293 0.5390 0.5390 0.4471 0.4511 0.3639
0.3147 0.0966 0.1643
free energy = -0.387723309821E+03 energy without entropy= -0.387657990542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5249960E-05 (-0.5649457E-06)
number of electron 291.9999979 magnetization 0.2244001
augmentation part -3.3587066 magnetization 0.0382695
free energy = -0.387723304571E+03 energy without entropy= -0.387658010434E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1345 2 -89.4224 3 -88.9677 4 -89.4432 5 -89.5610
6 -89.5656 7 -89.2348 8 -89.1354 9 -89.2633 10 -89.1636
11 -89.1420 12 -89.2622 13 -89.3623 14 -89.4788 15 -90.0489
16 -89.2543 17 -89.5000 18 -89.2663 19 -89.3112 20 -89.4033
21 -89.6826 22 -89.0451 23 -89.5052 24 -89.2873 25 -89.3677
26 -89.1102 27 -89.0918 28 -89.4016 29 -89.1659 30 -89.2827
31 -89.3854 32 -89.2224 33 -89.4348 34 -89.6392 35 -90.0342
36 -89.4273 37 -89.0469 38 -89.2644 39 -89.3469 40 -90.2883
41 -76.0927 42 -76.3645 43 -75.9319 44 -76.3703 45 -76.3032
46 -76.4711 47 -76.2987 48 -77.0275 49 -76.9600 50 -76.6312
51 -76.6499 52 -76.1676 53 -76.2402 54 -76.8844 55 -95.6704
56 -95.7879 57 -95.7207 58 -95.2067 59 -39.3322 60 -39.3336
61 -39.3916 62 -39.7372 63 -39.6262 64 -40.9071 65 -38.4814
66 -38.7059 67 -41.0747 68 -40.6016 69 -40.2633 70 -39.7762
71 -39.8672 72 -40.2555 73 -36.4249 74 -68.4865
E-fermi : -0.1189 XC(G=0): -5.4501 alpha+bet : -5.6561
Fermi energy: -0.1189021593
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5252 1.00000
2 -21.3617 1.00000
3 -21.1897 1.00000
4 -21.0342 1.00000
5 -20.8546 1.00000
6 -20.7629 1.00000
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11 -20.3429 1.00000
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100 -3.5836 1.00000
101 -3.4954 1.00000
102 -3.4518 1.00000
103 -3.4030 1.00000
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106 -3.2442 1.00000
107 -3.1688 1.00000
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109 -3.0611 1.00000
110 -3.0070 1.00000
111 -2.9612 1.00000
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113 -2.8346 1.00000
114 -2.7785 1.00000
115 -2.7290 1.00000
116 -2.6391 1.00000
117 -2.5160 1.00000
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120 -2.3333 1.00000
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122 -2.1623 1.00000
123 -2.1204 1.00000
124 -2.0187 1.00000
125 -1.9667 1.00000
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128 -1.8233 1.00000
129 -1.7703 1.00000
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133 -1.4970 1.00000
134 -1.4811 1.00000
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136 -1.2328 1.00000
137 -1.1984 1.00000
138 -1.1120 1.00000
139 -0.9829 1.00000
140 -0.8645 1.00000
141 -0.8538 1.00000
142 -0.5258 1.00715
143 -0.4114 1.02928
144 -0.2505 0.94435
145 -0.1612 0.67468
146 -0.0856 0.36133
147 -0.0321 0.16815
148 0.3080 -0.00506
149 0.3987 -0.00078
150 0.7112 -0.00000
151 1.0912 -0.00000
152 1.2520 -0.00000
153 1.3383 -0.00000
154 1.4445 -0.00000
155 1.5508 -0.00000
156 1.5838 -0.00000
157 1.6255 -0.00000
158 1.6689 -0.00000
159 1.7724 -0.00000
160 1.8967 -0.00000
161 2.0523 -0.00000
162 2.1204 -0.00000
163 2.1282 -0.00000
164 2.2333 -0.00000
165 2.2525 -0.00000
166 2.2914 -0.00000
167 2.5874 -0.00000
168 2.6273 -0.00000
169 2.7305 -0.00000
170 2.8375 -0.00000
171 2.9612 -0.00000
172 3.0014 -0.00000
173 3.0946 -0.00000
174 3.1281 -0.00000
175 3.1703 -0.00000
176 3.2581 -0.00000
177 3.2962 -0.00000
178 3.3639 -0.00000
179 3.3968 -0.00000
180 3.4915 -0.00000
181 3.5417 -0.00000
182 3.6445 -0.00000
183 3.7277 -0.00000
184 3.7483 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5243 1.00000
2 -21.3604 1.00000
3 -21.0710 1.00000
4 -21.0329 1.00000
5 -20.9426 1.00000
6 -20.8505 1.00000
7 -20.7648 1.00000
8 -20.4762 1.00000
9 -20.4207 1.00000
10 -20.3510 1.00000
11 -20.2351 1.00000
12 -20.2332 1.00000
13 -20.0794 1.00000
14 -19.7274 1.00000
15 -16.6765 1.00000
16 -15.7932 1.00000
17 -15.5870 1.00000
18 -15.3884 1.00000
19 -15.0065 1.00000
20 -11.3703 1.00000
21 -11.0376 1.00000
22 -10.9001 1.00000
23 -10.6088 1.00000
24 -10.5350 1.00000
25 -10.3180 1.00000
26 -10.3032 1.00000
27 -10.1830 1.00000
28 -10.0791 1.00000
29 -10.0429 1.00000
30 -9.8806 1.00000
31 -9.8474 1.00000
32 -9.7170 1.00000
33 -9.6581 1.00000
34 -9.6160 1.00000
35 -9.3564 1.00000
36 -9.2995 1.00000
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99 -3.7470 1.00000
100 -3.6767 1.00000
101 -3.6328 1.00000
102 -3.4743 1.00000
103 -3.4286 1.00000
104 -3.3912 1.00000
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108 -3.1989 1.00000
109 -3.1714 1.00000
110 -3.1351 1.00000
111 -3.0838 1.00000
112 -3.0008 1.00000
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114 -2.8904 1.00000
115 -2.7775 1.00000
116 -2.7725 1.00000
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120 -2.5392 1.00000
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122 -2.4554 1.00000
123 -2.3776 1.00000
124 -2.3333 1.00000
125 -2.2550 1.00000
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128 -2.0529 1.00000
129 -1.9609 1.00000
130 -1.8834 1.00000
131 -1.7911 1.00000
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143 -0.7174 1.00010
144 -0.5278 1.00691
145 -0.4102 1.02954
146 -0.2862 0.99878
147 -0.0939 0.39529
148 -0.0529 0.23691
149 0.3737 -0.00136
150 0.7633 -0.00000
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152 1.3713 -0.00000
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154 1.7021 -0.00000
155 1.7248 -0.00000
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182 3.9694 -0.00000
183 4.0235 -0.00000
184 4.0736 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5250 1.00000
2 -21.3612 1.00000
3 -21.1893 1.00000
4 -21.0358 1.00000
5 -20.8520 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.669 37.218 -0.006 0.002 -0.000 -0.011 0.004 -0.001
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30036.60171-35146.47042 29916.25466 68.19889 271.48703 -117.05137
Hartree 33474.62731-30191.48426 33108.19544 53.53216 181.65365 -83.47306
E(xc) -1102.41002 -1102.04749 -1101.25842 0.13519 0.04525 -0.26396
Local -67489.54596 61381.24748-66968.65901 -118.86277 -440.05121 200.97489
n-local 1468.35798 1465.24229 1463.54610 0.12658 4.46931 3.90324
augment -216.81795 -214.72107 -216.31959 1.04601 -1.75175 -0.99899
Kinetic 3722.54508 3682.57100 3685.58243 -4.61166 -17.83273 -4.17756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.9262597 -9.0943798 3.9097240 -0.4355952 -1.9804477 -1.0868058
in kB 7.5613997 -6.9277093 2.9782604 -0.3318178 -1.5086203 -0.8278822
external PRESSURE = 1.2039836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.701E+02 0.637E+03 -.146E+01 0.945E+02 -.663E+03 0.366E+01 -.243E+02 0.262E+02 -.223E+01 0.667E-03 0.108E+00 0.411E-01
-.422E+02 0.638E+03 0.174E+01 0.684E+02 -.658E+03 0.952E+01 -.263E+02 0.201E+02 -.112E+02 -.705E-02 0.116E+00 -.796E-01
-.394E+02 0.630E+03 0.307E+02 0.670E+02 -.650E+03 -.362E+02 -.276E+02 0.199E+02 0.562E+01 -.114E-01 0.997E-01 -.318E-01
0.682E+02 0.630E+03 -.342E+02 -.717E+02 -.658E+03 0.540E+02 0.356E+01 0.279E+02 -.198E+02 0.156E-01 0.120E+00 0.454E-01
-.113E+03 -.835E+03 0.142E+03 0.115E+03 0.836E+03 -.144E+03 -.185E+01 -.133E+01 0.178E+01 0.396E-01 -.672E-01 -.160E-01
0.759E+02 -.588E+03 -.398E+02 -.775E+02 0.590E+03 0.382E+02 0.144E+01 -.195E+01 0.150E+01 0.101E-02 -.815E-01 0.213E-01
-.423E+02 -.842E+03 -.166E+03 0.426E+02 0.844E+03 0.169E+03 -.272E+00 -.175E+01 -.222E+01 0.305E-01 -.507E-01 0.567E-01
0.456E+02 -.872E+03 -.189E+02 -.457E+02 0.873E+03 0.177E+02 -.130E-02 -.137E+01 0.977E+00 -.277E-01 -.405E-01 0.558E-01
-.175E+02 -.549E+02 -.468E+02 0.204E+02 0.551E+02 0.528E+02 -.293E+01 -.203E+00 -.628E+01 -.100E-01 -.145E-01 -.117E-01
0.356E+02 -.875E+02 0.298E+02 -.401E+02 0.881E+02 -.338E+02 0.458E+01 -.666E+00 0.391E+01 -.255E-02 -.139E-01 -.646E-02
0.383E+02 -.916E+02 -.230E+02 -.434E+02 0.924E+02 0.268E+02 0.513E+01 -.784E+00 -.388E+01 0.690E-02 -.135E-01 -.837E-02
0.412E+02 -.904E+02 0.355E+02 -.464E+02 0.917E+02 -.399E+02 0.536E+01 -.128E+01 0.438E+01 0.362E-03 -.125E-01 -.448E-02
0.377E+02 -.974E+02 -.266E+02 -.426E+02 0.979E+02 0.314E+02 0.494E+01 -.537E+00 -.488E+01 0.398E-02 -.125E-01 -.664E-02
-.589E+02 0.525E+02 -.785E+01 0.644E+02 -.564E+02 0.893E+01 -.556E+01 0.392E+01 -.102E+01 -.151E-01 -.907E-02 -.397E-02
0.469E+02 -.852E+02 -.138E+02 -.521E+02 0.826E+02 0.170E+02 0.519E+01 0.300E+01 -.335E+01 -.105E-01 -.209E-01 0.609E-02
0.100E+02 -.970E+02 0.667E+02 -.102E+02 0.948E+02 -.731E+02 0.123E+00 0.253E+01 0.650E+01 -.696E-03 -.194E-01 -.118E-01
-.904E+01 0.180E+03 0.333E+02 0.976E+01 -.187E+03 -.367E+02 -.719E+00 0.751E+01 0.338E+01 0.243E-02 -.523E-02 -.440E-02
0.715E+02 0.125E+03 0.293E+02 -.789E+02 -.127E+03 -.317E+02 0.739E+01 0.232E+01 0.241E+01 -.332E-01 0.843E-02 -.194E-01
0.529E+02 0.115E+03 0.410E+01 -.604E+02 -.116E+03 -.543E+01 0.743E+01 0.125E+01 0.131E+01 0.326E-01 0.219E-01 0.133E-01
0.348E+02 0.112E+03 0.517E+02 -.396E+02 -.113E+03 -.576E+02 0.489E+01 0.102E+01 0.596E+01 -.400E-01 0.101E-01 -.599E-01
0.528E+02 0.111E+03 -.358E+02 -.587E+02 -.112E+03 0.406E+02 0.587E+01 0.994E+00 -.486E+01 -.163E-02 0.153E-01 -.117E-01
0.846E+00 0.956E+02 0.597E+02 0.120E+01 -.955E+02 -.667E+02 -.205E+01 -.895E-01 0.702E+01 0.207E-02 0.160E-01 0.440E-02
0.526E+01 -.115E+03 0.119E+02 -.535E+01 0.115E+03 -.119E+02 0.216E-01 -.344E-01 -.141E-02 -.373E-03 0.328E-02 -.218E-03
0.655E+02 -.596E+03 0.740E+02 -.671E+02 0.614E+03 -.726E+02 0.166E+01 -.176E+02 -.140E+01 0.103E-03 -.117E+00 0.211E-03
-----------------------------------------------------------------------------------------------
0.126E+03 0.372E+02 0.377E+02 -.270E-12 -.341E-12 -.142E-13 -.126E+03 -.354E+02 -.376E+02 -.627E-01 -.180E+01 -.136E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14602 11.66896 0.78458 0.020212 0.070965 0.034555
0.08404 13.66947 4.67067 0.012597 0.079338 -0.020024
2.09523 11.66290 2.05173 0.100137 -0.029728 -0.081188
2.00870 13.60834 3.30317 0.031962 0.161424 0.118388
0.00000 6.00516 4.68704 -0.250673 -0.183931 1.036311
1.91578 6.00516 3.44091 0.251808 -0.603141 -1.070367
0.00000 7.85188 0.68394 -0.021783 -0.117451 -0.657166
1.91578 7.85188 2.02538 -0.162093 0.477587 0.041287
0.00000 9.78944 4.73287 0.039133 -0.056542 0.282142
1.91578 9.78944 3.39507 0.199345 -0.316874 -0.019825
0.03947 11.75929 6.04407 -0.010016 -0.099016 0.128130
0.10124 13.68602 10.37070 -0.059189 0.003724 0.011711
1.92551 11.82722 7.51425 0.026779 0.001106 -0.067509
1.82468 13.89117 8.81076 -0.065988 0.064027 -0.068851
1.91578 6.00516 8.85954 -0.451785 0.475286 0.081303
0.00000 7.85188 6.10257 0.027466 0.314719 -0.357548
1.91578 7.85188 7.44401 0.091696 -0.016994 -0.201269
0.00000 9.78944 10.15150 0.388551 -0.423471 0.553860
1.91578 9.78944 8.81370 0.078029 0.246511 -0.360675
3.98591 11.83904 0.48785 0.010938 0.023662 0.023936
3.89043 13.75265 4.72905 0.073751 0.017943 0.023828
5.78346 11.70198 2.10537 -0.001193 -0.002946 -0.059661
5.80079 13.66697 3.33595 -0.061748 0.030322 0.092147
3.83155 6.00516 4.68704 -0.028451 0.660495 1.503684
5.74733 6.00516 3.44091 -0.075842 -0.531459 -1.213196
3.83155 7.85188 0.68394 -0.021432 0.591254 -0.309778
5.74733 7.85188 2.02538 0.118365 0.450800 -0.008369
3.83155 9.78944 4.73287 0.003130 -0.301949 0.434887
5.74733 9.78944 3.39507 -0.119213 -0.273273 0.034016
3.84831 11.76914 6.09504 0.017894 0.106776 0.072084
3.71847 13.99848 10.18927 0.041174 0.047657 -0.034106
5.80172 11.80821 7.44263 -0.022081 0.044745 -0.017094
5.77615 13.59765 9.11618 -0.036509 0.017252 -0.030605
3.83155 6.00516 10.10567 -0.018629 -0.914468 1.411850
5.74733 6.00516 8.85954 0.726810 0.517134 -0.534772
5.74733 7.85188 7.44401 -0.144661 0.011028 0.104624
3.83155 9.78944 10.15150 -0.498797 -0.337055 0.467998
5.74733 9.78944 8.81370 -0.165314 -0.157956 -1.177326
0.60871 16.63188 8.65874 0.214911 -0.248771 0.374789
3.63106 16.80831 5.20445 -0.100171 0.352481 -0.233765
1.42611 15.24995 7.87439 -0.008262 0.038095 -0.059545
3.93362 15.22411 5.52597 0.091376 -0.359099 0.086419
0.18749 15.08515 5.52000 -0.036370 -0.047424 0.262187
2.03812 15.00771 2.34881 -0.033150 0.012664 -0.122312
0.16660 14.97160 0.63077 -0.068470 0.041123 0.046177
5.82836 14.96435 2.25901 -0.097197 0.034104 -0.145284
3.83886 15.28495 0.42500 -0.092826 0.056015 0.148614
5.39506 12.01289 10.10942 0.018066 0.126760 -0.025420
7.54243 4.64689 5.74041 -0.006111 0.014626 0.023200
1.87868 4.64028 2.39406 -0.012414 -0.009664 -0.025306
1.37447 4.48865 8.58106 0.009771 -0.041042 0.010101
5.95533 4.62042 2.48927 -0.024304 -0.000620 -0.048907
3.90901 4.67717 0.32349 0.004571 -0.019196 0.020702
6.26808 4.57935 8.16641 0.006460 -0.027345 -0.027903
4.96454 17.58505 3.87286 0.168223 -0.033902 -0.086048
6.05286 15.66783 8.13572 -0.137621 -0.099121 -0.052413
3.80145 17.89248 6.89438 0.039583 0.083316 0.296208
0.37275 18.03282 7.11494 -0.073757 0.151863 -0.183946
0.62130 15.08578 6.43036 -0.067753 -0.075966 -0.218508
1.25182 15.08180 1.68971 0.042391 -0.109141 -0.054509
7.01391 15.05850 1.23513 0.015131 -0.023049 -0.061602
5.04708 15.11608 1.64130 0.086837 0.003409 0.052389
3.11007 15.33186 1.12066 0.122201 -0.055117 -0.130985
6.20050 11.43997 10.26127 -0.056130 -0.014137 0.047740
1.30798 16.52422 4.99051 -0.042299 0.442490 -0.159925
2.07439 16.60651 3.51890 -0.086562 0.294716 0.029485
7.62733 3.77335 5.31997 0.003064 -0.026680 -0.009843
0.97739 4.38042 2.11506 0.017662 -0.012744 0.011796
0.40861 4.35963 8.40521 -0.017599 -0.005477 -0.004214
5.31993 4.51485 1.73879 0.027716 0.001786 0.036640
3.13919 4.57616 0.94021 0.006023 -0.001055 -0.007133
6.55031 4.62158 7.20617 -0.000436 0.001101 0.006154
2.12868 19.48253 4.42584 -0.066890 -0.601528 0.021561
2.07961 16.99202 4.47698 0.109952 0.109027 0.015997
-----------------------------------------------------------------------------------
total drift: 0.001822 0.031873 -0.005333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7233045711 eV
energy without entropy= -387.6580104338 energy(sigma->0) = -387.70153986
d Force = 0.5600129E-01[ 0.357E-01, 0.763E-01] d Energy = 0.5874645E-01-0.275E-02
d Force =-0.3806366E+01[-0.395E+01,-0.367E+01] d Ewald =-0.3806718E+01 0.352E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.058746 1 .order -0.056001 -0.076294 -0.035708
(g-gl).g = 0.202E+00 g.g = 0.205E+00 gl.gl = 0.159E+00
g(Force) = 0.205E+00 g(Stress)= 0.000E+00 ortho = 0.210E-03
gamma = 1.26807
trial = 0.37093
opt step = 0.57170 (harmonic = 0.69728) maximal distance =0.04034050
next E = -387.733404 (d E = -0.06885)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.6276402E-02 (-0.2531946E+00)
number of electron 291.9999989 magnetization 0.2441051
augmentation part -3.3612706 magnetization 0.0164793
free energy = -0.387729586223E+03 energy without entropy= -0.387666097741E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2568230E-01 (-0.1557319E-01)
number of electron 291.9999991 magnetization 0.2413437
augmentation part -3.3396431 magnetization 0.1722427
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2831
0.2831
free energy = -0.387755268519E+03 energy without entropy= -0.387687145491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.2296756E-02 (-0.3615505E-01)
number of electron 291.9999987 magnetization 0.2335234
augmentation part -3.3769473 magnetization 0.0645245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
0.6915 0.0874
free energy = -0.387752971763E+03 energy without entropy= -0.387700861779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1171648E-01 (-0.8046671E-02)
number of electron 291.9999989 magnetization 0.2342982
augmentation part -3.3621135 magnetization 0.3397567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
0.7091 0.0876 0.0696
free energy = -0.387741255284E+03 energy without entropy= -0.387676753801E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.1342392E-02 (-0.1234898E-03)
number of electron 291.9999989 magnetization 0.2317904
augmentation part -3.3617076 magnetization 0.2717965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
0.8431 0.6019 0.0874 0.0995
free energy = -0.387739912892E+03 energy without entropy= -0.387673732418E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.1974727E-02 (-0.4755985E-03)
number of electron 291.9999989 magnetization 0.2191079
augmentation part -3.3605340 magnetization 0.1402694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
0.9890 0.9890 0.4658 0.0875 0.0997
free energy = -0.387737938165E+03 energy without entropy= -0.387664626695E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.5062108E-03 (-0.2021100E-03)
number of electron 291.9999989 magnetization 0.2075937
augmentation part -3.3599407 magnetization 0.1285894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
1.3677 1.3677 0.5691 0.4565 0.0875 0.0998
free energy = -0.387738444376E+03 energy without entropy= -0.387664625846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1680636E-03 (-0.1337596E-03)
number of electron 291.9999989 magnetization 0.1953298
augmentation part -3.3594335 magnetization 0.1190839
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
1.9060 0.9862 0.0998 0.0875 0.7051 0.7051 0.3738
free energy = -0.387738276312E+03 energy without entropy= -0.387662084531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3831980E-03 (-0.5395407E-04)
number of electron 291.9999989 magnetization 0.1815770
augmentation part -3.3598614 magnetization 0.1297089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
2.2714 0.9362 0.9362 0.0998 0.0875 0.8423 0.4074 0.5539
free energy = -0.387737893114E+03 energy without entropy= -0.387660959308E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.4095952E-03 (-0.3769934E-04)
number of electron 291.9999989 magnetization 0.1682341
augmentation part -3.3603207 magnetization 0.1398305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.5432 1.0852 1.0852 0.0998 0.0875 0.8192 0.7040 0.7040 0.3938
free energy = -0.387737483519E+03 energy without entropy= -0.387659913136E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.3485306E-03 (-0.1993963E-04)
number of electron 291.9999989 magnetization 0.1525558
augmentation part -3.3603041 magnetization 0.1408440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
3.2369 1.3247 1.3247 1.1398 0.0998 0.0875 0.7468 0.7468 0.6058 0.3995
free energy = -0.387737134988E+03 energy without entropy= -0.387658809944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3269203E-03 (-0.2360163E-04)
number of electron 291.9999989 magnetization 0.1415409
augmentation part -3.3602523 magnetization 0.1492810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
5.8900 1.7575 1.2691 1.2691 0.0998 0.0875 0.7543 0.7543 0.5924 0.5924
0.3973
free energy = -0.387736808068E+03 energy without entropy= -0.387657792057E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.1637854E-03 (-0.1084960E-04)
number of electron 291.9999989 magnetization 0.1559080
augmentation part -3.3601964 magnetization 0.1769784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
6.5876 1.6699 1.3215 1.3215 0.0998 0.0875 0.7195 0.7195 0.5729 0.5729
0.4026 0.4607
free energy = -0.387736644283E+03 energy without entropy= -0.387657186862E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.9543602E-04 (-0.1592362E-04)
number of electron 291.9999989 magnetization 0.1435458
augmentation part -3.3601554 magnetization 0.1483340
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
10.1936 2.1796 1.3834 1.3834 0.9138 0.9138 0.0998 0.0875 0.7105 0.7105
0.3977 0.5525 0.5525
free energy = -0.387736739719E+03 energy without entropy= -0.387657773747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) : 0.3870256E-04 (-0.9316807E-05)
number of electron 291.9999989 magnetization 0.1055059
augmentation part -3.3601485 magnetization 0.1237508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
8.8017 2.7796 1.1883 1.1883 1.2367 1.2367 0.0998 0.0875 0.7983 0.7983
0.3980 0.7164 0.5723 0.5723
free energy = -0.387736701016E+03 energy without entropy= -0.387657318084E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3860267E-03 (-0.4374690E-04)
number of electron 291.9999989 magnetization -0.0543617
augmentation part -3.3602201 magnetization -0.0105117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
14.9153 2.9170 1.6045 1.6045 1.0536 0.9361 0.9361 0.0998 0.0875 0.7333
0.7333 0.3979 0.5843 0.5843 0.5434
free energy = -0.387737087043E+03 energy without entropy= -0.387657035456E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1950833E-05 (-0.1484451E-02)
number of electron 291.9999989 magnetization -0.0588209
augmentation part -3.3602261 magnetization 0.1442440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
14.5912 2.9341 1.6078 1.6078 1.0522 0.9362 0.9362 0.0998 0.0875 0.7350
0.7350 0.3979 0.5852 0.5852 0.5463 0.0367
free energy = -0.387737088994E+03 energy without entropy= -0.387653450224E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.5929841E-04 (-0.4881267E-04)
number of electron 291.9999989 magnetization -0.0370908
augmentation part -3.3599759 magnetization 0.1713713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
15.2176 2.8469 1.5677 1.5677 1.0711 0.9271 0.9271 0.0998 0.0875 0.7133
0.7133 0.3979 0.5839 0.5839 0.5544 0.1486 0.1486
free energy = -0.387737148292E+03 energy without entropy= -0.387653432975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.5387584E-03 (-0.5945018E-04)
number of electron 291.9999989 magnetization -0.2017548
augmentation part -3.3600657 magnetization -0.0264232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
16.3342 2.8815 1.8434 1.8434 1.0070 1.0070 1.0590 0.8476 0.8476 0.0998
0.0875 0.6397 0.6397 0.3979 0.5562 0.4891 0.4891 0.1726
free energy = -0.387737687050E+03 energy without entropy= -0.387654715877E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.1640488E-02 (-0.1055589E-02)
number of electron 291.9999989 magnetization -0.1899310
augmentation part -3.3593651 magnetization 0.1253549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
16.0116 2.8679 1.9737 1.9737 1.0784 1.0784 1.0494 0.8737 0.8737 0.0998
0.0875 0.6349 0.6349 0.3979 0.5574 0.5372 0.5372 0.2016 0.1745
free energy = -0.387739327539E+03 energy without entropy= -0.387653818345E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1250025E-02 (-0.1571499E-03)
number of electron 291.9999989 magnetization -0.1853001
augmentation part -3.3589492 magnetization 0.0895699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
12.1747 4.1211 4.1211 2.7224 1.2837 1.2837 0.9290 0.9290 0.9804 0.0998
0.0875 0.7335 0.7335 0.5998 0.5998 0.5331 0.5331 0.3978 0.3672 0.1758
free energy = -0.387740577564E+03 energy without entropy= -0.387655548985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.6884722E-03 (-0.1217544E-03)
number of electron 291.9999989 magnetization -0.1155931
augmentation part -3.3587226 magnetization 0.1272918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
10.9216 10.9216 4.0164 2.4820 1.3731 1.3731 0.9394 0.9394 0.0998 0.0875
0.9275 0.8065 0.8065 0.6573 0.6573 0.3979 0.5243 0.5243 0.5294 0.3506
0.1758
free energy = -0.387741266036E+03 energy without entropy= -0.387656254016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2961414E-03 (-0.6407584E-03)
number of electron 291.9999989 magnetization -0.0490646
augmentation part -3.3585841 magnetization 0.0922062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1893
15.0788 15.0788 3.5011 2.3672 1.4639 1.4639 0.9580 0.9580 0.0998 0.9764
0.0875 0.8347 0.8347 0.6767 0.6767 0.3979 0.5755 0.5755 0.5186 0.5186
0.3476 0.1759
free energy = -0.387740969895E+03 energy without entropy= -0.387657267788E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.4611838E-03 (-0.4547379E-03)
number of electron 291.9999989 magnetization 0.0012244
augmentation part -3.3585677 magnetization 0.0576975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1601
15.5019 15.5019 2.9891 2.6407 1.4929 1.4929 0.0998 0.9978 0.9978 0.0875
0.9260 0.9260 0.8009 0.6394 0.6394 0.6833 0.6833 0.3979 0.5504 0.5504
0.5541 0.3525 0.1759
free energy = -0.387740508711E+03 energy without entropy= -0.387658625705E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.3706423E-03 (-0.1394769E-03)
number of electron 291.9999989 magnetization 0.0486343
augmentation part -3.3585567 magnetization 0.0533242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1038
15.6480 15.6480 2.8319 2.8319 1.4978 1.4978 1.0129 1.0129 0.0998 0.9289
0.9289 0.0875 0.8041 0.7204 0.7204 0.6049 0.6049 0.5749 0.5749 0.3979
0.4702 0.4702 0.3466 0.1759
free energy = -0.387740138068E+03 energy without entropy= -0.387659762220E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.3820888E-03 (-0.1174581E-03)
number of electron 291.9999989 magnetization 0.0747258
augmentation part -3.3585067 magnetization 0.0325119
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0663
15.9416 15.9416 2.8392 2.8392 1.5042 1.5042 1.0184 1.0184 0.0998 0.9277
0.9277 0.0875 0.8158 0.5414 0.5414 0.7117 0.7117 0.5672 0.5672 0.5591
0.5591 0.3979 0.5063 0.3523 0.1759
free energy = -0.387739755980E+03 energy without entropy= -0.387660856484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2062533E-03 (-0.3946309E-04)
number of electron 291.9999989 magnetization 0.0853359
augmentation part -3.3585558 magnetization 0.0172578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
16.1215 16.1215 2.9387 2.7616 1.5034 1.5034 1.0168 1.0168 0.0998 0.9143
0.9143 0.0875 0.5878 0.5878 0.8341 0.7145 0.7145 0.5915 0.5915 0.5585
0.5585 0.3979 0.4516 0.4516 0.3476 0.1759
free energy = -0.387739549726E+03 energy without entropy= -0.387661520518E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.9047632E-04 (-0.7025743E-05)
number of electron 291.9999989 magnetization 0.0840569
augmentation part -3.3585841 magnetization 0.0050564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
16.0618 16.0618 2.8333 2.8333 1.5085 1.5085 1.0205 1.0205 0.9190 0.9190
0.0998 0.0875 0.6421 0.6421 0.8327 0.7139 0.7139 0.6031 0.6031 0.5600
0.5600 0.3979 0.4770 0.4770 0.3494 0.3495 0.1759
free energy = -0.387739459250E+03 energy without entropy= -0.387661802470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1455696E-04 (-0.3695487E-06)
number of electron 291.9999989 magnetization 0.0904682
augmentation part -3.3585975 magnetization 0.0127743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
16.1946 16.1946 2.9924 2.7316 1.5034 1.5034 0.6840 0.6840 1.0380 1.0380
0.0998 0.9233 0.9233 0.0875 0.8428 0.7077 0.7077 0.6281 0.6281 0.5285
0.5285 0.5624 0.5624 0.3979 0.4909 0.4909 0.3499 0.1759
free energy = -0.387739473807E+03 energy without entropy= -0.387661774019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5457600E-04 (-0.2259804E-05)
number of electron 291.9999989 magnetization 0.0682866
augmentation part -3.3585854 magnetization -0.0159701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
16.1695 16.1695 2.9679 2.7483 1.5029 1.5029 1.0356 1.0356 0.9262 0.9262
0.6045 0.6045 0.0998 0.8408 0.0875 0.7069 0.7069 0.6286 0.6286 0.4974
0.4974 0.5624 0.5624 0.3979 0.4922 0.4922 0.3500 0.3116 0.1759
free energy = -0.387739419231E+03 energy without entropy= -0.387661938422E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.1682019E-03 (-0.2725668E-04)
number of electron 291.9999989 magnetization -0.0181121
augmentation part -3.3586473 magnetization -0.0800385
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
15.7870 15.7870 2.4002 2.7759 2.7759 1.4801 1.4801 1.1398 1.1398 0.0998
1.0219 1.0219 0.9716 0.9716 0.0875 0.1759 0.7662 0.7662 0.6097 0.6097
0.6955 0.6035 0.6035 0.5652 0.5652 0.4830 0.4830 0.3508 0.3979 0.3938
free energy = -0.387739587433E+03 energy without entropy= -0.387661357130E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.6086809E-03 (-0.4480790E-03)
number of electron 291.9999989 magnetization -0.1661883
augmentation part -3.3588596 magnetization -0.1394372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
15.4446 15.4446 4.4412 2.6240 2.6240 1.6110 1.6110 1.3708 1.3708 1.1043
1.1043 0.0998 0.9245 0.9245 0.0875 0.8099 0.7291 0.7291 0.7313 0.7313
0.6485 0.6485 0.3979 0.5502 0.5502 0.5134 0.5134 0.3504 0.4545 0.4545
0.1759
free energy = -0.387740196114E+03 energy without entropy= -0.387659285191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1046294E-02 (-0.1431078E-02)
number of electron 291.9999989 magnetization -0.3051784
augmentation part -3.3589333 magnetization -0.1187911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
15.7426 15.7426 5.3861 2.5776 2.5776 1.5685 1.5685 1.4363 1.4363 1.1753
1.1753 0.0998 0.9388 0.9388 0.0875 0.1759 0.8404 0.7703 0.7703 0.6333
0.6333 0.6980 0.6980 0.5489 0.5489 0.5143 0.5143 0.3979 0.4879 0.4879
0.3504 0.4487
free energy = -0.387741242408E+03 energy without entropy= -0.387656694106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1277690E-02 (-0.1310925E-02)
number of electron 291.9999989 magnetization -0.2445174
augmentation part -3.3585797 magnetization 0.0966984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
15.7095 15.7095 5.3634 2.5784 2.5784 1.5763 1.5763 1.4350 1.4350 1.1754
1.1754 0.9388 0.9388 0.0998 0.0875 0.1759 0.8419 0.7699 0.7699 0.6340
0.6340 0.6974 0.6974 0.5498 0.5498 0.5152 0.5152 0.4874 0.4874 0.4515
0.3979 0.3504 0.0222
free energy = -0.387742520098E+03 energy without entropy= -0.387656089370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.5723580E-03 (-0.2543503E-03)
number of electron 291.9999989 magnetization -0.2369879
augmentation part -3.3585229 magnetization 0.0372013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
15.5919 15.5919 5.3711 2.5346 2.5346 1.6344 1.6344 1.4239 1.4239 1.1558
1.1558 0.9382 0.9382 0.0998 0.3046 0.0875 0.1759 0.8562 0.7628 0.7628
0.6469 0.6469 0.7011 0.7011 0.5488 0.5488 0.4983 0.4983 0.4879 0.4879
0.3979 0.4027 0.3501 0.3643
free energy = -0.387741947740E+03 energy without entropy= -0.387656119321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.6465463E-04 (-0.9560747E-05)
number of electron 291.9999989 magnetization -0.2212779
augmentation part -3.3586189 magnetization 0.0453563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
15.3973 15.3973 5.2524 2.5122 2.5122 1.7340 1.7340 1.4145 1.4145 1.1291
1.1291 0.5525 0.0998 0.9384 0.9384 0.0875 0.1759 0.8449 0.7697 0.7697
0.6363 0.6363 0.6978 0.6978 0.5547 0.5547 0.5065 0.5065 0.4691 0.4691
0.3979 0.3504 0.4311 0.3390 0.3390
free energy = -0.387741883085E+03 energy without entropy= -0.387656151435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) : 0.1457937E-03 (-0.1412786E-04)
number of electron 291.9999989 magnetization -0.2107699
augmentation part -3.3586667 magnetization 0.0385345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
15.2734 15.2734 5.1853 2.4962 2.4962 1.7857 1.7857 1.4170 1.4170 0.7796
1.1075 1.1075 0.0998 0.9376 0.9376 0.0875 0.1759 0.8479 0.7706 0.7706
0.6281 0.6281 0.6980 0.6980 0.4048 0.4048 0.5503 0.5503 0.5032 0.5032
0.4831 0.4831 0.3979 0.3503 0.3901 0.3901
free energy = -0.387741737291E+03 energy without entropy= -0.387656231146E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.8831288E-04 (-0.6933513E-05)
number of electron 291.9999989 magnetization -0.1562413
augmentation part -3.3587065 magnetization 0.0816720
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
14.7864 14.7864 4.8505 2.4812 2.4812 1.9360 1.9360 1.3158 1.4211 1.4211
1.0633 1.0633 0.9372 0.9372 0.0998 0.6449 0.6449 0.1759 0.0875 0.8486
0.7743 0.7743 0.6565 0.6565 0.6927 0.6927 0.4839 0.4839 0.5536 0.5536
0.5074 0.5074 0.3979 0.3504 0.4245 0.4129 0.4129
free energy = -0.387741648979E+03 energy without entropy= -0.387656303916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.4386648E-03 (-0.1642107E-03)
number of electron 291.9999989 magnetization -0.0907206
augmentation part -3.3587808 magnetization 0.0893267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
13.2064 13.2064 3.2006 3.2006 2.5357 2.5357 2.4026 2.4026 1.4529 1.4529
0.9364 0.9364 0.9717 0.9717 0.9298 0.9298 0.0998 0.9319 0.0875 0.1759
0.8005 0.8005 0.6791 0.6791 0.6522 0.6522 0.5060 0.5060 0.5817 0.5817
0.5299 0.5299 0.5269 0.4476 0.4476 0.3979 0.3504 0.3896
free energy = -0.387741210314E+03 energy without entropy= -0.387656838424E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.4690496E-03 (-0.2185253E-03)
number of electron 291.9999989 magnetization -0.0107349
augmentation part -3.3589757 magnetization 0.1040264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
10.1845 10.1845 4.0460 4.0460 3.4188 3.4188 2.3118 2.3118 1.4499 1.4499
1.0668 1.0668 1.0198 1.0198 0.0998 0.9248 0.9248 0.9456 0.0875 0.1759
0.7999 0.7999 0.6822 0.6822 0.6719 0.6719 0.5950 0.5950 0.5346 0.5346
0.5477 0.5477 0.5063 0.5063 0.3979 0.3504 0.4256 0.4256 0.4226
free energy = -0.387740741264E+03 energy without entropy= -0.387657843886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.5803404E-03 (-0.3183976E-03)
number of electron 291.9999989 magnetization 0.0510579
augmentation part -3.3592640 magnetization 0.0860346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
10.2718 10.2718 5.0621 5.0621 2.9086 2.9086 2.3682 2.3682 1.4352 1.4352
1.1328 1.1328 1.0721 1.0721 0.9291 0.9291 0.0998 0.9220 0.0875 0.1759
0.6735 0.6735 0.7725 0.7725 0.6296 0.6296 0.6619 0.6619 0.4956 0.4956
0.5394 0.5394 0.5348 0.5348 0.5147 0.3979 0.4428 0.4428 0.3504 0.3888
free energy = -0.387740160924E+03 energy without entropy= -0.387659415078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.4382146E-03 (-0.2110388E-03)
number of electron 291.9999989 magnetization 0.0677605
augmentation part -3.3594926 magnetization 0.0410004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
11.6643 11.6643 4.9255 4.9255 2.6704 2.6704 2.4215 2.4215 1.4414 1.4414
1.1464 1.1464 1.0778 1.0778 0.0998 0.9278 0.9278 0.9109 0.0875 0.1759
0.7647 0.7647 0.6117 0.6117 0.6596 0.6596 0.6663 0.6663 0.4863 0.4863
0.5480 0.5480 0.5492 0.5492 0.4645 0.4645 0.3979 0.3504 0.4405 0.4089
0.4089
free energy = -0.387739722709E+03 energy without entropy= -0.387660873473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1165821E-03 (-0.1978146E-04)
number of electron 291.9999989 magnetization 0.0667556
augmentation part -3.3596160 magnetization 0.0233325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
11.6425 11.6425 4.9333 4.9333 2.6734 2.6734 2.4197 2.4197 1.4412 1.4412
1.1466 1.1466 1.0776 1.0776 0.9278 0.9278 0.0998 0.9116 0.1759 0.0875
0.7651 0.7651 0.6176 0.6176 0.6591 0.6591 0.0163 0.6664 0.6664 0.4866
0.4866 0.5472 0.5472 0.5495 0.5495 0.4646 0.4646 0.3979 0.3504 0.4384
0.4103 0.4103
free energy = -0.387739606127E+03 energy without entropy= -0.387661295630E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9274425E-05 (-0.4335847E-06)
number of electron 291.9999989 magnetization 0.0667556
augmentation part -3.3596160 magnetization 0.0233325
free energy = -0.387739615402E+03 energy without entropy= -0.387661273329E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1291 2 -89.4160 3 -88.9623 4 -89.4347 5 -89.5511
6 -89.5551 7 -89.2138 8 -89.1226 9 -89.2520 10 -89.1482
11 -89.1309 12 -89.2570 13 -89.3541 14 -89.4803 15 -90.0365
16 -89.2427 17 -89.4840 18 -89.2542 19 -89.3016 20 -89.3986
21 -89.6687 22 -89.0369 23 -89.4969 24 -89.2770 25 -89.3574
26 -89.0983 27 -89.0799 28 -89.3865 29 -89.1518 30 -89.2692
31 -89.3786 32 -89.2115 33 -89.4303 34 -89.6268 35 -90.0235
36 -89.4104 37 -89.0341 38 -89.2526 39 -89.3947 40 -90.3178
41 -76.1017 42 -76.3684 43 -75.9305 44 -76.3489 45 -76.3106
46 -76.4674 47 -76.2921 48 -77.0540 49 -76.9290 50 -76.5845
51 -76.6628 52 -76.0898 53 -76.2283 54 -76.8612 55 -95.7119
56 -95.8157 57 -95.7655 58 -95.2513 59 -39.3535 60 -39.3090
61 -39.3825 62 -39.7548 63 -39.6326 64 -40.9042 65 -38.4592
66 -38.6707 67 -41.1038 68 -40.6035 69 -40.2553 70 -39.7669
71 -39.8605 72 -40.2448 73 -36.3918 74 -68.5168
E-fermi : -0.1028 XC(G=0): -5.4723 alpha+bet : -5.6561
Fermi energy: -0.1027907670
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5369 1.00000
2 -21.3513 1.00000
3 -21.1871 1.00000
4 -21.0284 1.00000
5 -20.8324 1.00000
6 -20.7560 1.00000
7 -20.6254 1.00000
8 -20.5184 1.00000
9 -20.4433 1.00000
10 -20.4384 1.00000
11 -20.3465 1.00000
12 -20.2106 1.00000
13 -19.9720 1.00000
14 -19.7314 1.00000
15 -16.6841 1.00000
16 -15.8303 1.00000
17 -15.6257 1.00000
18 -15.4261 1.00000
19 -15.0573 1.00000
20 -11.5975 1.00000
21 -11.0462 1.00000
22 -10.9287 1.00000
23 -10.7036 1.00000
24 -10.6005 1.00000
25 -10.3549 1.00000
26 -10.2490 1.00000
27 -10.1637 1.00000
28 -10.0789 1.00000
29 -9.8122 1.00000
30 -9.6934 1.00000
31 -9.6499 1.00000
32 -9.5423 1.00000
33 -9.4848 1.00000
34 -9.3026 1.00000
35 -9.2210 1.00000
36 -9.1699 1.00000
37 -9.0560 1.00000
38 -8.9957 1.00000
39 -8.9601 1.00000
40 -8.9030 1.00000
41 -8.6904 1.00000
42 -8.5805 1.00000
43 -8.5007 1.00000
44 -8.4054 1.00000
45 -8.2007 1.00000
46 -8.0252 1.00000
47 -7.9335 1.00000
48 -7.7352 1.00000
49 -7.7062 1.00000
50 -7.5511 1.00000
51 -7.4286 1.00000
52 -7.2942 1.00000
53 -7.2165 1.00000
54 -7.1203 1.00000
55 -7.0690 1.00000
56 -6.9725 1.00000
57 -6.8634 1.00000
58 -6.8148 1.00000
59 -6.6149 1.00000
60 -6.4657 1.00000
61 -6.3555 1.00000
62 -6.3381 1.00000
63 -6.2721 1.00000
64 -6.1881 1.00000
65 -6.0494 1.00000
66 -5.9239 1.00000
67 -5.7980 1.00000
68 -5.7037 1.00000
69 -5.6803 1.00000
70 -5.6125 1.00000
71 -5.5085 1.00000
72 -5.4316 1.00000
73 -5.3241 1.00000
74 -5.2132 1.00000
75 -5.1105 1.00000
76 -5.0724 1.00000
77 -5.0393 1.00000
78 -4.9744 1.00000
79 -4.9338 1.00000
80 -4.8631 1.00000
81 -4.7922 1.00000
82 -4.6052 1.00000
83 -4.4935 1.00000
84 -4.4321 1.00000
85 -4.3941 1.00000
86 -4.3802 1.00000
87 -4.2645 1.00000
88 -4.2506 1.00000
89 -4.2330 1.00000
90 -4.1521 1.00000
91 -4.1352 1.00000
92 -4.0393 1.00000
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band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.111 26.667 -0.004 0.002 -0.000 -0.008 0.003 -0.001
26.667 37.216 -0.006 0.002 -0.000 -0.011 0.004 -0.001
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0.002 0.002 0.001 4.284 0.001 0.001 7.988 0.001
-0.000 -0.000 -0.000 0.001 4.285 -0.000 0.001 7.989
-0.008 -0.011 7.988 0.001 -0.000 14.904 0.002 -0.000
0.003 0.004 0.001 7.988 0.001 0.002 14.905 0.002
-0.001 -0.001 -0.000 0.001 7.989 -0.000 0.002 14.907
pseudopotential strength for first ion, spin component: 2
19.111 26.667 -0.004 0.001 -0.000 -0.008 0.003 -0.001
26.667 37.215 -0.006 0.002 -0.000 -0.011 0.004 -0.001
-0.004 -0.006 4.284 0.001 -0.000 7.987 0.001 -0.000
0.001 0.002 0.001 4.284 0.001 0.001 7.988 0.001
-0.000 -0.000 -0.000 0.001 4.285 -0.000 0.001 7.989
-0.008 -0.011 7.987 0.001 -0.000 14.903 0.002 -0.000
0.003 0.004 0.001 7.988 0.001 0.002 14.904 0.002
-0.001 -0.001 -0.000 0.001 7.989 -0.000 0.002 14.906
total augmentation occupancy for first ion, spin component: 1
5.679 -2.162 0.078 -0.126 -0.019 -0.029 0.049 0.011
-2.162 0.963 -0.014 0.081 0.023 0.007 -0.028 -0.011
0.078 -0.014 2.923 -0.029 0.034 -0.653 -0.005 -0.014
-0.126 0.081 -0.029 2.907 0.196 -0.005 -0.651 -0.059
-0.019 0.023 0.034 0.196 2.972 -0.013 -0.059 -0.681
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0.049 -0.028 -0.005 -0.651 -0.059 0.003 0.156 0.019
0.011 -0.011 -0.014 -0.059 -0.681 0.004 0.019 0.167
total augmentation occupancy for first ion, spin component: 2
0.009 -0.006 0.004 -0.002 0.000 -0.001 0.000 -0.000
-0.006 0.005 -0.004 0.004 0.000 0.001 -0.000 0.000
0.004 -0.004 0.005 -0.002 0.001 -0.001 0.000 -0.000
-0.002 0.004 -0.002 0.006 0.002 0.000 -0.001 -0.000
0.000 0.000 0.001 0.002 0.002 -0.000 -0.000 -0.000
-0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.001 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30040.68403-35153.96391 29921.84306 65.24101 269.08348 -116.31469
Hartree 33480.19060-30198.76883 33113.69202 51.79051 178.76046 -82.44597
E(xc) -1102.39965 -1102.06444 -1101.26679 0.12581 0.04004 -0.25921
Local -67498.77717 61395.46419-66979.98190 -114.39343 -434.57636 199.33792
n-local 1468.11006 1465.37866 1463.76767 0.17480 4.59180 3.78548
augment -216.83988 -214.74138 -216.32724 1.05139 -1.76890 -0.99476
Kinetic 3721.92611 3682.86958 3685.35093 -4.38851 -17.95032 -4.12880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.4622160 -9.2580329 3.6458463 -0.3984291 -1.8197904 -1.0200294
in kB 7.2079111 -7.0523732 2.7772496 -0.3035062 -1.3862384 -0.7770147
external PRESSURE = 0.9775958 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.323E+02 0.458E+02 -.197E+02 0.325E+02 -.442E+02 0.191E+02 -.949E-01 -.144E+01 0.682E+00 0.296E-03 -.776E-01 -.114E-01
0.177E+02 -.337E+02 0.294E+02 -.170E+02 0.339E+02 -.299E+02 -.693E+00 -.338E-01 0.476E+00 -.312E-02 -.517E-01 0.378E-02
-.632E+01 0.449E+02 -.954E+01 0.643E+01 -.442E+02 0.957E+01 0.757E-02 -.669E+00 -.136E+00 -.905E-02 -.653E-01 -.733E-02
-.218E-01 -.327E+02 -.423E+02 -.452E+00 0.310E+02 0.442E+02 0.513E+00 0.200E+01 -.172E+01 -.117E-02 -.488E-01 -.149E-01
-.126E+02 0.238E+03 0.210E+02 0.120E+02 -.236E+03 -.239E+02 0.301E+00 -.241E+01 0.390E+01 0.197E-03 0.292E-01 0.759E-03
-.200E+02 0.248E+03 -.623E+02 0.199E+02 -.246E+03 0.635E+02 0.380E+00 -.256E+01 -.215E+01 -.365E-01 0.288E-01 -.375E-01
-.249E+01 0.241E+03 0.229E+02 0.252E+01 -.239E+03 -.219E+02 -.581E-01 -.168E+01 -.171E+01 0.465E-02 -.302E-01 -.317E-01
0.302E+01 0.199E+03 -.150E+01 -.354E+01 -.199E+03 0.234E+01 0.397E+00 0.113E+01 -.752E+00 -.455E-01 -.600E-02 -.515E-01
-.122E+01 0.124E+03 -.134E+02 0.117E+01 -.124E+03 0.129E+02 0.874E-01 -.862E-01 0.805E+00 0.121E-03 -.458E-01 -.166E-02
-.382E+01 0.129E+03 -.176E+02 0.426E+01 -.129E+03 0.175E+02 -.225E+00 -.867E+00 0.168E+00 -.106E-01 -.443E-01 -.181E-01
-.149E+01 0.374E+02 0.305E+00 0.847E+00 -.365E+02 -.516E+00 0.633E+00 -.915E+00 0.350E+00 -.357E-03 -.598E-01 0.732E-02
-.213E+02 -.911E+02 0.492E+02 0.204E+02 0.893E+02 -.517E+02 0.826E+00 0.187E+01 0.253E+01 0.130E-02 -.524E-01 -.259E-02
-.624E+01 0.269E+02 0.680E+01 0.632E+01 -.272E+02 -.765E+01 -.465E-01 0.306E+00 0.757E+00 -.646E-02 -.600E-01 0.115E-01
-.379E+02 -.818E+02 -.224E+02 0.378E+02 0.812E+02 0.268E+02 0.524E-01 0.684E+00 -.446E+01 -.390E-02 -.470E-01 0.440E-02
-.224E+02 0.220E+03 -.179E+01 0.238E+02 -.219E+03 0.286E+01 -.178E+01 -.442E+00 -.100E+01 -.214E-01 0.383E-01 0.267E-01
-.363E+01 0.192E+03 -.460E+01 0.371E+01 -.192E+03 0.422E+01 -.487E-01 0.102E+01 0.807E-03 0.628E-03 -.696E-02 0.290E-01
-.366E+02 0.207E+03 0.271E+02 0.352E+02 -.208E+03 -.266E+02 0.152E+01 0.760E+00 -.672E+00 -.115E-01 -.155E-01 0.241E-01
-.223E+02 0.152E+03 0.748E+01 0.225E+02 -.152E+03 -.757E+01 0.247E+00 -.100E+00 0.635E+00 0.137E-02 -.840E-01 0.207E-01
-.187E+01 0.132E+03 0.235E+02 0.205E+01 -.132E+03 -.224E+02 -.940E-01 0.426E+00 -.145E+01 -.170E-01 -.627E-01 0.129E-01
0.728E+02 0.274E+02 -.507E+02 -.750E+02 -.275E+02 0.513E+02 0.218E+01 0.171E+00 -.559E+00 -.395E-02 -.592E-01 -.246E-02
-.840E+01 -.290E+02 0.741E+01 0.850E+01 0.279E+02 -.108E+02 -.286E-01 0.947E+00 0.333E+01 0.268E-02 -.583E-01 -.419E-02
0.409E+00 0.430E+02 -.398E+02 -.827E+00 -.422E+02 0.404E+02 0.409E+00 -.728E+00 -.650E+00 0.797E-02 -.653E-01 -.552E-02
-.133E+01 -.597E+02 -.609E+02 0.910E+00 0.574E+02 0.624E+02 0.350E+00 0.241E+01 -.145E+01 0.194E-02 -.511E-01 -.815E-02
0.492E+01 0.304E+03 -.673E+02 -.450E+01 -.306E+03 0.685E+02 -.449E+00 0.263E+01 0.283E+00 0.868E-03 0.201E-01 0.202E-01
0.273E+02 0.240E+03 -.564E+02 -.270E+02 -.240E+03 0.566E+02 -.354E+00 -.146E+01 -.137E+01 0.350E-01 0.263E-01 -.369E-01
0.280E+01 0.200E+03 0.618E+00 -.272E+01 -.200E+03 -.130E+01 -.939E-01 0.946E+00 0.390E+00 -.298E-02 -.153E-01 -.186E-01
-.290E+01 0.202E+03 -.266E+01 0.337E+01 -.203E+03 0.354E+01 -.388E+00 0.137E+01 -.841E+00 0.447E-01 -.539E-02 -.489E-01
0.116E+01 0.151E+03 -.349E+02 -.132E+01 -.150E+03 0.326E+02 0.164E+00 -.177E+01 0.272E+01 -.164E-02 -.314E-01 -.126E-02
0.563E+01 0.131E+03 -.208E+02 -.588E+01 -.130E+03 0.207E+02 0.113E+00 -.100E+01 0.195E+00 0.127E-01 -.428E-01 -.177E-01
0.218E+01 0.357E+02 0.120E+01 -.187E+01 -.352E+02 -.928E+00 -.282E+00 -.383E+00 -.197E+00 -.414E-04 -.585E-01 0.641E-02
0.309E+02 -.149E+03 0.661E+02 -.295E+02 0.147E+03 -.676E+02 -.130E+01 0.268E+01 0.147E+01 -.210E-02 -.432E-01 -.171E-02
0.179E+01 0.195E+02 0.447E+02 -.174E+01 -.195E+02 -.448E+02 -.888E-01 0.138E+00 0.395E-01 0.699E-02 -.600E-01 0.913E-02
0.158E+01 -.171E+03 0.601E+02 -.157E+01 0.171E+03 -.569E+02 -.570E-01 0.400E+00 -.316E+01 0.528E-02 -.454E-01 0.670E-03
0.170E+00 0.246E+03 0.653E+02 -.962E+00 -.245E+03 -.655E+02 0.780E+00 -.185E+01 0.156E+01 -.547E-02 0.346E-01 -.947E-02
0.179E+02 0.234E+03 -.343E+02 -.196E+02 -.232E+03 0.338E+02 0.244E+01 -.232E+01 0.401E-02 0.207E-01 0.370E-01 0.230E-01
0.375E+02 0.205E+03 0.286E+02 -.358E+02 -.205E+03 -.273E+02 -.189E+01 0.626E+00 -.123E+01 0.120E-01 -.144E-01 0.221E-01
0.275E+02 0.157E+03 0.976E+01 -.270E+02 -.156E+03 -.931E+01 -.950E+00 -.163E+01 0.457E-02 -.241E-02 -.577E-01 -.881E-03
-.169E+00 0.167E+03 0.456E+02 -.322E+00 -.167E+03 -.456E+02 0.314E+00 -.233E-02 -.119E+01 0.179E-01 -.635E-01 0.117E-01
0.797E+01 -.456E+03 -.126E+03 -.606E+01 0.459E+03 0.137E+03 -.170E+01 -.323E+01 -.113E+02 -.777E-03 -.299E-01 0.136E-01
-.323E+02 -.433E+03 0.214E+00 0.274E+02 0.432E+03 -.282E+01 0.463E+01 0.104E+01 0.234E+01 0.222E-01 -.428E-01 0.124E-01
-.661E+02 -.399E+03 -.254E+02 0.719E+02 0.406E+03 0.604E+01 -.581E+01 -.684E+01 0.193E+02 -.192E-02 -.644E-01 0.176E-01
-.530E+02 -.321E+03 -.802E+02 0.599E+02 0.319E+03 0.101E+03 -.687E+01 0.270E+01 -.206E+02 0.130E-01 -.677E-01 0.120E-01
0.731E+02 -.398E+03 0.352E+02 -.877E+02 0.424E+03 -.486E+02 0.146E+02 -.261E+02 0.135E+02 -.104E-01 -.685E-01 0.131E-01
-.181E+02 -.448E+03 0.992E+01 0.381E+02 0.468E+03 -.431E+01 -.201E+02 -.194E+02 -.567E+01 0.112E-02 -.686E-01 -.249E-01
-.214E+02 -.503E+03 0.427E+02 0.423E+02 0.523E+03 -.480E+02 -.210E+02 -.197E+02 0.528E+01 -.161E-02 -.640E-01 -.123E-01
-.291E+02 -.463E+03 -.132E+02 0.513E+02 0.482E+03 0.192E+02 -.223E+02 -.186E+02 -.603E+01 0.262E-02 -.611E-01 -.148E-01
-.274E+02 -.570E+03 0.659E+02 0.510E+02 0.592E+03 -.725E+02 -.236E+02 -.221E+02 0.673E+01 0.133E-02 -.539E-01 -.110E-01
0.258E+02 -.141E+01 0.338E+02 -.430E+02 0.111E+02 -.413E+02 0.173E+02 -.942E+01 0.738E+01 0.210E-01 -.968E-01 -.295E-02
-.125E+02 0.584E+03 -.202E+02 0.990E+01 -.570E+03 0.510E+02 0.254E+01 -.133E+02 -.307E+02 0.113E-02 0.546E-01 0.268E-01
-.195E+02 0.624E+03 0.386E+01 0.526E+02 -.636E+03 -.756E+01 -.330E+02 0.122E+02 0.376E+01 -.266E-01 0.508E-01 -.601E-01
-.702E+02 0.636E+03 -.152E+01 0.946E+02 -.663E+03 0.375E+01 -.244E+02 0.262E+02 -.225E+01 -.131E-01 0.101E+00 0.325E-01
-.423E+02 0.638E+03 0.164E+01 0.685E+02 -.658E+03 0.962E+01 -.263E+02 0.201E+02 -.112E+02 0.346E-01 0.481E-01 -.503E-01
-.394E+02 0.630E+03 0.307E+02 0.671E+02 -.650E+03 -.363E+02 -.276E+02 0.199E+02 0.561E+01 -.378E-02 0.742E-01 -.245E-01
0.682E+02 0.630E+03 -.342E+02 -.718E+02 -.658E+03 0.540E+02 0.355E+01 0.279E+02 -.198E+02 0.140E-01 0.813E-01 0.400E-01
-.114E+03 -.835E+03 0.143E+03 0.116E+03 0.836E+03 -.144E+03 -.177E+01 -.126E+01 0.171E+01 0.389E-01 -.493E-01 -.196E-01
0.748E+02 -.588E+03 -.394E+02 -.764E+02 0.590E+03 0.378E+02 0.146E+01 -.191E+01 0.151E+01 0.370E-02 -.562E-01 0.153E-01
-.421E+02 -.842E+03 -.167E+03 0.424E+02 0.844E+03 0.170E+03 -.263E+00 -.164E+01 -.211E+01 0.271E-01 -.363E-01 0.607E-01
0.457E+02 -.871E+03 -.191E+02 -.458E+02 0.873E+03 0.178E+02 0.984E-02 -.136E+01 0.998E+00 -.250E-01 -.319E-01 0.482E-01
-.184E+02 -.553E+02 -.466E+02 0.214E+02 0.554E+02 0.527E+02 -.303E+01 -.230E+00 -.632E+01 -.216E-02 -.116E-01 0.221E-02
0.356E+02 -.876E+02 0.292E+02 -.402E+02 0.882E+02 -.331E+02 0.457E+01 -.677E+00 0.386E+01 0.554E-02 -.111E-01 0.136E-02
0.381E+02 -.918E+02 -.230E+02 -.432E+02 0.925E+02 0.268E+02 0.511E+01 -.786E+00 -.388E+01 -.142E-02 -.977E-02 -.165E-02
0.414E+02 -.908E+02 0.355E+02 -.468E+02 0.921E+02 -.399E+02 0.542E+01 -.131E+01 0.441E+01 0.750E-03 -.958E-02 -.242E-02
0.379E+02 -.977E+02 -.267E+02 -.428E+02 0.982E+02 0.316E+02 0.499E+01 -.548E+00 -.492E+01 -.217E-02 -.991E-02 -.511E-03
-.589E+02 0.525E+02 -.783E+01 0.644E+02 -.564E+02 0.890E+01 -.557E+01 0.392E+01 -.102E+01 0.101E-01 -.227E-01 0.604E-03
0.469E+02 -.855E+02 -.136E+02 -.520E+02 0.831E+02 0.166E+02 0.513E+01 0.292E+01 -.331E+01 -.607E-02 -.158E-01 0.412E-02
0.101E+02 -.971E+02 0.664E+02 -.103E+02 0.950E+02 -.725E+02 0.121E+00 0.248E+01 0.638E+01 -.667E-03 -.170E-01 -.880E-02
-.908E+01 0.180E+03 0.335E+02 0.982E+01 -.188E+03 -.370E+02 -.728E+00 0.760E+01 0.343E+01 0.256E-03 0.650E-02 0.619E-03
0.716E+02 0.125E+03 0.292E+02 -.791E+02 -.127E+03 -.317E+02 0.743E+01 0.234E+01 0.241E+01 -.478E-02 0.118E-01 -.778E-02
0.531E+02 0.115E+03 0.415E+01 -.605E+02 -.116E+03 -.548E+01 0.745E+01 0.125E+01 0.132E+01 0.783E-03 0.153E-01 0.599E-02
0.348E+02 0.112E+03 0.517E+02 -.397E+02 -.113E+03 -.577E+02 0.490E+01 0.103E+01 0.598E+01 0.366E-02 0.104E-01 -.660E-02
0.529E+02 0.111E+03 -.358E+02 -.588E+02 -.112E+03 0.407E+02 0.588E+01 0.999E+00 -.487E+01 -.680E-02 0.113E-01 -.178E-02
0.849E+00 0.956E+02 0.597E+02 0.120E+01 -.955E+02 -.668E+02 -.205E+01 -.884E-01 0.702E+01 0.835E-03 0.112E-01 0.766E-02
0.526E+01 -.115E+03 0.119E+02 -.534E+01 0.115E+03 -.119E+02 0.227E-01 -.342E-01 -.130E-02 -.441E-03 0.292E-02 0.152E-03
0.661E+02 -.595E+03 0.746E+02 -.676E+02 0.613E+03 -.733E+02 0.156E+01 -.176E+02 -.136E+01 -.391E-02 -.111E+00 0.509E-03
-----------------------------------------------------------------------------------------------
0.126E+03 0.372E+02 0.368E+02 0.853E-13 -.568E-12 0.213E-12 -.127E+03 -.354E+02 -.367E+02 0.830E-01 -.175E+01 -.327E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14678 11.66948 0.78266 0.020901 0.071784 0.052109
0.08305 13.66587 4.67030 0.024796 0.157105 0.012937
2.09454 11.66344 2.05459 0.114163 -0.028710 -0.106776
2.01038 13.60874 3.30470 0.038290 0.197948 0.107662
0.00000 6.00516 4.68704 -0.251776 -0.196832 1.045554
1.91578 6.00516 3.44091 0.239811 -0.597445 -1.072653
0.00000 7.85188 0.68394 -0.019609 -0.145552 -0.676520
1.91578 7.85188 2.02538 -0.170013 0.484050 0.039350
0.00000 9.78944 4.73287 0.038792 -0.068697 0.280568
1.91578 9.78944 3.39507 0.205039 -0.328201 -0.015763
0.03971 11.75751 6.04394 -0.014832 -0.096894 0.145556
0.10032 13.68614 10.36950 -0.062886 0.007639 0.031555
1.92582 11.82741 7.51495 0.029460 -0.002055 -0.081439
1.82432 13.89163 8.81060 -0.071269 0.057260 -0.074794
1.91578 6.00516 8.85954 -0.470351 0.462080 0.093651
0.00000 7.85188 6.10257 0.027179 0.313316 -0.349740
1.91578 7.85188 7.44401 0.091469 -0.016449 -0.214812
0.00000 9.78944 10.15150 0.387301 -0.426355 0.562531
1.91578 9.78944 8.81370 0.074499 0.244956 -0.356664
3.98933 11.84051 0.48267 -0.016696 0.016610 0.063734
3.89123 13.76072 4.73442 0.072153 -0.175549 -0.084479
5.78376 11.70173 2.10794 -0.000345 0.006033 -0.083714
5.79921 13.66685 3.33644 -0.066569 0.052960 0.076133
3.83155 6.00516 4.68704 -0.028356 0.661802 1.498592
5.74733 6.00516 3.44091 -0.068946 -0.515307 -1.208851
3.83155 7.85188 0.68394 -0.021714 0.592465 -0.305559
5.74733 7.85188 2.02538 0.125507 0.457442 -0.009369
3.83155 9.78944 4.73287 0.000882 -0.297675 0.431995
5.74733 9.78944 3.39507 -0.123488 -0.287687 0.042257
3.84826 11.77028 6.09400 0.023702 0.114845 0.080959
3.71823 13.99949 10.18713 0.043936 0.076446 0.008128
5.80170 11.80884 7.44380 -0.027031 0.044458 -0.024143
5.77603 13.60362 9.11359 -0.038979 -0.040607 -0.013995
3.83155 6.00516 10.10567 -0.017690 -0.918554 1.412888
5.74733 6.00516 8.85954 0.735109 0.521595 -0.524582
5.74733 7.85188 7.44401 -0.144674 0.012922 0.095133
3.83155 9.78944 10.15150 -0.504779 -0.347800 0.462774
5.74733 9.78944 8.81370 -0.159791 -0.160814 -1.177376
0.61252 16.63204 8.66146 0.207868 -0.277403 0.323870
3.63392 16.81348 5.20397 -0.187228 0.126597 -0.251724
1.42508 15.25067 7.87225 -0.001897 0.068368 -0.013269
3.94066 15.22340 5.52905 0.028204 -0.045594 0.126314
0.18080 15.08131 5.52573 -0.059371 -0.074066 0.120399
2.04094 15.00421 2.34235 -0.071859 0.020259 -0.078879
0.16579 14.97175 0.63055 -0.072574 0.044199 0.036257
5.82807 14.96333 2.25573 -0.022694 0.008947 -0.061446
3.83858 15.28443 0.42698 -0.028736 0.039782 0.041349
5.39369 12.01307 10.11099 0.048792 0.141644 -0.039789
7.54253 4.64506 5.73978 -0.022296 0.196846 0.095255
1.87824 4.64039 2.39338 0.073433 0.008002 0.001779
1.37396 4.48844 8.58131 0.026366 -0.021058 0.009072
5.95526 4.62048 2.48872 0.026482 -0.011356 0.006839
3.90906 4.67732 0.32385 0.016790 -0.015362 0.005950
6.26827 4.57938 8.16621 0.001776 -0.028151 -0.014572
4.96611 17.58088 3.87541 0.233944 0.007115 -0.149592
6.04909 15.66043 8.13670 -0.115682 -0.035584 -0.067254
3.80292 17.88669 6.89337 0.048659 0.154576 0.394476
0.37187 18.03206 7.11750 -0.075583 0.144795 -0.171438
0.62251 15.08560 6.42911 -0.042523 -0.089092 -0.143202
1.25000 15.08074 1.68730 0.070682 -0.121608 -0.044710
7.01301 15.05933 1.23522 0.014473 -0.031351 -0.067554
5.04737 15.11767 1.64198 0.020923 0.005824 -0.000061
3.11072 15.33252 1.12026 0.061274 -0.065245 -0.077074
6.19899 11.43996 10.26225 -0.065347 -0.008964 0.044714
1.30329 16.53838 4.99271 0.092158 0.494746 -0.260371
2.07510 16.61590 3.51178 -0.095713 0.352007 0.238418
7.62717 3.77470 5.32094 0.019635 -0.191871 -0.091308
0.97824 4.37999 2.11558 -0.062260 -0.032399 -0.012130
0.40884 4.35929 8.40525 -0.027861 -0.005562 -0.004224
5.32002 4.51458 1.73908 -0.016450 -0.001926 -0.015075
3.13940 4.57595 0.93995 -0.010069 -0.001579 0.004520
6.55028 4.62147 7.20611 0.003908 0.002241 -0.005485
2.12868 19.48253 4.42584 -0.063340 -0.595909 0.016469
2.08073 17.00285 4.47550 0.032923 -0.064400 -0.059360
-----------------------------------------------------------------------------------
total drift: 0.003727 0.022815 -0.003797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7396154016 eV
energy without entropy= -387.6612733286 energy(sigma->0) = -387.71350138
d Force = 0.1309598E-01[ 0.686E-02, 0.193E-01] d Energy = 0.1631083E-01-0.321E-02
d Force =-0.2177136E+01[-0.222E+01,-0.214E+01] d Ewald =-0.2177190E+01 0.540E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3743560E-01 (-0.1011235E+01)
number of electron 292.0000011 magnetization 0.0572031
augmentation part -3.3645033 magnetization -0.0161984
free energy = -0.387702170531E+03 energy without entropy= -0.387626475795E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1507823E+00 (-0.1199915E+00)
number of electron 292.0000014 magnetization 0.0543234
augmentation part -3.3068132 magnetization 0.2421421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
0.1630
free energy = -0.387852952866E+03 energy without entropy= -0.387817679621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1017561E+00 (-0.1267235E+00)
number of electron 292.0000010 magnetization 0.0505264
augmentation part -3.3757124 magnetization -0.0266880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
0.8168 0.0888
free energy = -0.387751196805E+03 energy without entropy= -0.387690622149E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1957507E-01 (-0.1223532E-01)
number of electron 292.0000011 magnetization 0.0501614
augmentation part -3.3587698 magnetization 0.0107574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
0.0886 0.6586 0.6586
free energy = -0.387731621735E+03 energy without entropy= -0.387649482643E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.1076536E-02 (-0.1542841E-02)
number of electron 292.0000011 magnetization 0.0501913
augmentation part -3.3578217 magnetization -0.1247675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
0.7351 0.7351 0.0887 0.0763
free energy = -0.387732698271E+03 energy without entropy= -0.387645691834E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.1330955E-03 (-0.1352272E-03)
number of electron 292.0000011 magnetization 0.0501581
augmentation part -3.3577757 magnetization -0.1270865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
0.7365 0.7365 0.0887 0.0735 0.0045
free energy = -0.387732565175E+03 energy without entropy= -0.387645633362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1910095E-03 (-0.5626439E-05)
number of electron 292.0000011 magnetization 0.0502047
augmentation part -3.3579938 magnetization -0.1273131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3211
0.7386 0.7386 0.0888 0.1174 0.1216 0.1216
free energy = -0.387732374166E+03 energy without entropy= -0.387645531831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.3167917E-03 (-0.9040920E-04)
number of electron 292.0000011 magnetization 0.0494365
augmentation part -3.3580679 magnetization -0.1331674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4283
0.7402 0.7402 0.4172 0.3792 0.3792 0.0887 0.2532
free energy = -0.387732690958E+03 energy without entropy= -0.387646071950E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1902172E-02 (-0.5340810E-03)
number of electron 292.0000011 magnetization 0.0436649
augmentation part -3.3574712 magnetization -0.0945397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
1.0235 1.0235 0.5819 0.5819 0.5792 0.5792 0.0887 0.2870
free energy = -0.387730788786E+03 energy without entropy= -0.387643657471E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.4153244E-02 (-0.6618302E-02)
number of electron 292.0000011 magnetization 0.0393608
augmentation part -3.3583268 magnetization 0.0262298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
1.7857 1.1192 0.5740 0.5740 0.6777 0.6777 0.5120 0.0887 0.2869
free energy = -0.387734942030E+03 energy without entropy= -0.387648013598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.3184638E-02 (-0.1249581E-02)
number of electron 292.0000011 magnetization 0.0385816
augmentation part -3.3641097 magnetization 0.0600798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
1.9033 1.0281 0.5705 0.5705 0.6769 0.6769 0.2867 0.0887 0.4918 0.2415
free energy = -0.387738126668E+03 energy without entropy= -0.387651401746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.4088737E-03 (-0.5063317E-04)
number of electron 292.0000011 magnetization 0.0367638
augmentation part -3.3642587 magnetization 0.0692450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.9885 0.5687 0.5687 0.2866 0.9365 0.0887 0.6787 0.6787 0.5036 0.5038
0.5038
free energy = -0.387737717794E+03 energy without entropy= -0.387650664298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1719572E-02 (-0.1142957E-03)
number of electron 292.0000011 magnetization 0.0295721
augmentation part -3.3633780 magnetization 0.0761306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7466
2.0713 1.0210 1.0210 0.5787 0.5787 0.9798 0.2865 0.0887 0.6614 0.6614
0.5051 0.5051
free energy = -0.387735998222E+03 energy without entropy= -0.387648335290E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.4529588E-02 (-0.1212111E-02)
number of electron 292.0000011 magnetization 0.0220431
augmentation part -3.3615618 magnetization 0.0946862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
2.2052 1.2625 1.2625 0.5800 0.5800 0.2865 0.0887 0.9539 0.6482 0.6482
0.5115 0.5958 0.5958
free energy = -0.387731468635E+03 energy without entropy= -0.387642124016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1170035E-02 (-0.6609613E-03)
number of electron 292.0000011 magnetization 0.0202865
augmentation part -3.3582157 magnetization 0.1098889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7972
2.3423 1.2677 1.2677 0.5802 0.5802 0.2865 0.0887 0.9180 0.7928 0.7928
0.5907 0.5907 0.5309 0.5309
free energy = -0.387730298599E+03 energy without entropy= -0.387640147273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.1448930E-03 (-0.2340118E-04)
number of electron 292.0000011 magnetization 0.0145958
augmentation part -3.3591912 magnetization 0.0975902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
2.2553 1.5593 1.5593 0.5800 0.5800 0.2865 0.9415 0.9415 0.0887 0.9832
0.6153 0.6153 0.5220 0.6061 0.6061
free energy = -0.387730443492E+03 energy without entropy= -0.387640524491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2633112E-03 (-0.5152526E-04)
number of electron 292.0000011 magnetization 0.0113182
augmentation part -3.3609821 magnetization 0.0987912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
2.2259 1.6723 1.6723 0.5800 0.5800 0.2865 0.9780 0.9780 1.0075 0.0887
0.6228 0.6228 0.5731 0.5731 0.4795 0.4795
free energy = -0.387730706804E+03 energy without entropy= -0.387640647642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1331835E-03 (-0.1182280E-04)
number of electron 292.0000011 magnetization 0.0101159
augmentation part -3.3610870 magnetization 0.1029341
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.2122 1.6984 1.6984 0.5800 0.5800 0.2865 0.9744 0.9744 1.0241 0.0887
0.6238 0.6238 0.5657 0.5657 0.5072 0.3018 0.3018
free energy = -0.387730573620E+03 energy without entropy= -0.387640322199E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4248075E-04 (-0.8143195E-06)
number of electron 292.0000011 magnetization 0.0105225
augmentation part -3.3610468 magnetization 0.1053080
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
2.2151 1.7302 1.7302 0.5799 0.5799 0.9743 0.9743 1.0194 0.2865 0.0887
0.6242 0.6242 0.5779 0.5779 0.4827 0.4827 0.3947 0.3947
free energy = -0.387730531139E+03 energy without entropy= -0.387640220313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1751541E-04 (-0.1457596E-06)
number of electron 292.0000011 magnetization 0.0055909
augmentation part -3.3610480 magnetization 0.0997863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.1245 2.1245 2.1998 1.0266 1.0266 0.5799 0.5799 0.2865 1.0720 0.9030
0.9030 0.0887 0.6124 0.6124 0.5162 0.5650 0.5650 0.5401 0.5401
free energy = -0.387730548655E+03 energy without entropy= -0.387640256214E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) : 0.1863569E-03 (-0.6118463E-05)
number of electron 292.0000011 magnetization 0.0164852
augmentation part -3.3611451 magnetization 0.1172042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
2.1024 2.1024 2.1992 1.0143 1.0143 0.5799 0.5799 0.2865 1.0729 0.9014
0.9014 0.0887 0.6130 0.6130 0.5163 0.5637 0.5637 0.5438 0.5438 0.0624
free energy = -0.387730362298E+03 energy without entropy= -0.387639844616E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3543599E-03 (-0.2483571E-04)
number of electron 292.0000011 magnetization 0.0222077
augmentation part -3.3611055 magnetization 0.1076552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.2592 2.2592 2.1885 1.1404 1.1404 0.5799 0.5799 0.2865 1.0763 0.9288
0.9288 0.0887 0.6113 0.6113 0.6229 0.6229 0.5187 0.5614 0.5614 0.5439
0.5439
free energy = -0.387730716658E+03 energy without entropy= -0.387640621536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1620904E-03 (-0.1017273E-04)
number of electron 292.0000011 magnetization 0.0162680
augmentation part -3.3614328 magnetization 0.0952201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
2.7446 2.7446 2.2085 1.3417 1.3417 0.5799 0.5799 0.2865 1.0595 0.9592
0.9592 0.0887 0.7577 0.7577 0.6356 0.6356 0.5872 0.5872 0.5185 0.5674
0.5674 0.4053
free energy = -0.387730878748E+03 energy without entropy= -0.387640972659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.8339237E-04 (-0.4821231E-05)
number of electron 292.0000011 magnetization 0.0171194
augmentation part -3.3614778 magnetization 0.1029504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
4.2054 4.2054 2.2167 1.3806 1.3806 0.5799 0.5799 1.1172 1.1172 0.2865
1.0774 0.0887 0.7395 0.7395 0.6729 0.6729 0.6175 0.6175 0.5125 0.5272
0.5272 0.5023 0.5023
free energy = -0.387730795356E+03 energy without entropy= -0.387640693750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3973009E-05 (-0.2264434E-06)
number of electron 292.0000011 magnetization 0.0171194
augmentation part -3.3614778 magnetization 0.1029504
free energy = -0.387730799329E+03 energy without entropy= -0.387640722883E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1331 2 -89.4116 3 -88.9782 4 -89.4294 5 -89.5333
6 -89.5226 7 -89.1717 8 -89.0903 9 -89.2270 10 -89.1196
11 -89.1072 12 -89.2525 13 -89.3394 14 -89.4873 15 -90.0158
16 -89.2195 17 -89.4566 18 -89.2294 19 -89.2795 20 -89.4118
21 -89.6413 22 -89.0336 23 -89.4898 24 -89.1929 25 -89.3247
26 -89.0729 27 -89.0471 28 -89.3588 29 -89.1230 30 -89.2441
31 -89.3692 32 -89.1943 33 -89.4176 34 -89.6027 35 -89.9983
36 -89.3819 37 -89.0095 38 -89.2299 39 -89.4793 40 -90.3633
41 -76.1498 42 -76.3434 43 -75.9416 44 -76.3604 45 -76.3033
46 -76.4378 47 -76.2376 48 -77.0331 49 -76.8497 50 -76.5406
51 -76.6364 52 -76.0555 53 -76.1881 54 -76.8415 55 -95.8212
56 -95.8997 57 -95.8722 58 -95.3527 59 -39.3713 60 -39.2486
61 -39.3554 62 -39.7733 63 -39.6211 64 -40.8997 65 -38.4186
66 -38.6024 67 -41.1565 68 -40.6138 69 -40.2476 70 -39.7609
71 -39.8485 72 -40.2308 73 -36.3311 74 -68.6454
E-fermi : -0.0702 XC(G=0): -5.4667 alpha+bet : -5.6561
Fermi energy: -0.0702486436
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5296 1.00000
2 -21.3323 1.00000
3 -21.1732 1.00000
4 -21.0104 1.00000
5 -20.8122 1.00000
6 -20.7375 1.00000
7 -20.6054 1.00000
8 -20.4924 1.00000
9 -20.4428 1.00000
10 -20.4194 1.00000
11 -20.3499 1.00000
12 -20.1864 1.00000
13 -19.9401 1.00000
14 -19.7464 1.00000
15 -16.7162 1.00000
16 -15.8985 1.00000
17 -15.7063 1.00000
18 -15.5366 1.00000
19 -15.1412 1.00000
20 -11.5744 1.00000
21 -11.0316 1.00000
22 -10.9139 1.00000
23 -10.6864 1.00000
24 -10.5799 1.00000
25 -10.3375 1.00000
26 -10.2382 1.00000
27 -10.1436 1.00000
28 -10.0588 1.00000
29 -9.7947 1.00000
30 -9.6779 1.00000
31 -9.6335 1.00000
32 -9.5210 1.00000
33 -9.4677 1.00000
34 -9.2870 1.00000
35 -9.2044 1.00000
36 -9.1521 1.00000
37 -9.0417 1.00000
38 -8.9804 1.00000
39 -8.9408 1.00000
40 -8.8901 1.00000
41 -8.6752 1.00000
42 -8.5735 1.00000
43 -8.4873 1.00000
44 -8.3880 1.00000
45 -8.1788 1.00000
46 -8.0053 1.00000
47 -7.9276 1.00000
48 -7.7152 1.00000
49 -7.6880 1.00000
50 -7.5389 1.00000
51 -7.4274 1.00000
52 -7.2814 1.00000
53 -7.1978 1.00000
54 -7.1077 1.00000
55 -7.0556 1.00000
56 -6.9523 1.00000
57 -6.8450 1.00000
58 -6.8092 1.00000
59 -6.6110 1.00000
60 -6.4513 1.00000
61 -6.3466 1.00000
62 -6.3192 1.00000
63 -6.2545 1.00000
64 -6.1762 1.00000
65 -6.0286 1.00000
66 -5.9150 1.00000
67 -5.7994 1.00000
68 -5.6921 1.00000
69 -5.6740 1.00000
70 -5.6390 1.00000
71 -5.4899 1.00000
72 -5.4323 1.00000
73 -5.3546 1.00000
74 -5.2018 1.00000
75 -5.1085 1.00000
76 -5.0759 1.00000
77 -5.0232 1.00000
78 -4.9566 1.00000
79 -4.9313 1.00000
80 -4.8532 1.00000
81 -4.7647 1.00000
82 -4.6046 1.00000
83 -4.4773 1.00000
84 -4.4155 1.00000
85 -4.3931 1.00000
86 -4.3686 1.00000
87 -4.2685 1.00000
88 -4.2340 1.00000
89 -4.2169 1.00000
90 -4.1322 1.00000
91 -4.1267 1.00000
92 -4.0181 1.00000
93 -3.9505 1.00000
94 -3.8897 1.00000
95 -3.8641 1.00000
96 -3.8586 1.00000
97 -3.7893 1.00000
98 -3.7193 1.00000
99 -3.6750 1.00000
100 -3.6256 1.00000
101 -3.5271 1.00000
102 -3.4631 1.00000
103 -3.3959 1.00000
104 -3.3592 1.00000
105 -3.2983 1.00000
106 -3.2130 1.00000
107 -3.1338 1.00000
108 -3.1068 1.00000
109 -3.0501 1.00000
110 -3.0110 1.00000
111 -2.9446 1.00000
112 -2.9138 1.00000
113 -2.8862 1.00000
114 -2.7767 1.00000
115 -2.7290 1.00000
116 -2.7046 1.00000
117 -2.5673 1.00000
118 -2.5025 1.00000
119 -2.3877 1.00000
120 -2.3102 1.00000
121 -2.2956 1.00000
122 -2.2380 1.00000
123 -2.1756 1.00000
124 -1.9997 1.00000
125 -1.9697 1.00000
126 -1.9030 1.00000
127 -1.8808 1.00000
128 -1.7950 1.00000
129 -1.7393 1.00000
130 -1.6655 1.00000
131 -1.6270 1.00000
132 -1.6035 1.00000
133 -1.4673 1.00000
134 -1.4543 1.00000
135 -1.3996 1.00000
136 -1.1963 1.00000
137 -1.1763 1.00000
138 -1.0798 1.00000
139 -0.9318 1.00000
140 -0.8361 1.00000
141 -0.8139 1.00000
142 -0.5706 1.00115
143 -0.4646 1.00875
144 -0.2010 0.94266
145 -0.0828 0.55291
146 -0.0394 0.37118
147 0.0302 0.12873
148 0.3663 -0.00424
149 0.4463 -0.00079
150 0.7530 -0.00000
151 1.1325 -0.00000
152 1.2822 -0.00000
153 1.3689 -0.00000
154 1.4839 -0.00000
155 1.5857 -0.00000
156 1.6170 -0.00000
157 1.6625 -0.00000
158 1.7014 -0.00000
159 1.8124 -0.00000
160 1.9391 -0.00000
161 2.0770 -0.00000
162 2.1587 -0.00000
163 2.1697 -0.00000
164 2.2631 -0.00000
165 2.2774 -0.00000
166 2.3162 -0.00000
167 2.6194 -0.00000
168 2.6617 -0.00000
169 2.7486 -0.00000
170 2.8748 -0.00000
171 2.9782 -0.00000
172 3.0350 -0.00000
173 3.1233 -0.00000
174 3.1601 -0.00000
175 3.1996 -0.00000
176 3.2839 -0.00000
177 3.2936 -0.00000
178 3.3940 -0.00000
179 3.4148 -0.00000
180 3.4978 -0.00000
181 3.5557 -0.00000
182 3.6638 -0.00000
183 3.7423 -0.00000
184 3.7549 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5288 1.00000
2 -21.3310 1.00000
3 -21.0526 1.00000
4 -21.0090 1.00000
5 -20.9210 1.00000
6 -20.8086 1.00000
7 -20.7390 1.00000
8 -20.4362 1.00000
9 -20.4319 1.00000
10 -20.3566 1.00000
11 -20.1983 1.00000
12 -20.1777 1.00000
13 -20.0354 1.00000
14 -19.7480 1.00000
15 -16.7135 1.00000
16 -15.8988 1.00000
17 -15.7004 1.00000
18 -15.5535 1.00000
19 -15.1348 1.00000
20 -11.3497 1.00000
21 -11.0005 1.00000
22 -10.8773 1.00000
23 -10.5817 1.00000
24 -10.5032 1.00000
25 -10.2833 1.00000
26 -10.2648 1.00000
27 -10.1548 1.00000
28 -10.0518 1.00000
29 -10.0125 1.00000
30 -9.8522 1.00000
31 -9.8229 1.00000
32 -9.6923 1.00000
33 -9.6333 1.00000
34 -9.5867 1.00000
35 -9.3255 1.00000
36 -9.2935 1.00000
37 -9.1217 1.00000
38 -8.9360 1.00000
39 -8.8665 1.00000
40 -8.8358 1.00000
41 -8.7223 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30048.96795-35168.72577 29932.91828 59.39624 264.23337 -114.90837
Hartree 33495.31313-30216.20498 33128.56181 48.40703 173.17633 -80.46678
E(xc) -1102.34841 -1102.06840 -1101.25682 0.10609 0.02572 -0.24975
Local -67521.28862 61426.87774-67006.37710 -105.54840 -423.88721 196.10567
n-local 1467.80195 1465.82043 1464.38615 0.28692 4.83628 3.53937
augment -216.92069 -214.81316 -216.38484 1.05886 -1.80861 -0.99675
Kinetic 3721.52063 3684.21939 3685.64922 -3.96588 -18.13310 -4.09702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.6140481 -8.3266483 4.0647905 -0.2591444 -1.5572173 -1.0736229
in kB 7.3235703 -6.3428842 3.0963834 -0.1974051 -1.1862215 -0.8178400
external PRESSURE = 1.3590232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.128E+03 0.374E+02 0.356E+02 -.568E-13 0.136E-11 0.114E-12 -.128E+03 -.363E+02 -.359E+02 -.858E-01 -.110E+01 0.261E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14829 11.67052 0.77881 0.022590 0.075598 0.094315
0.08106 13.65867 4.66958 0.047122 0.326261 0.080954
2.09317 11.66451 2.06031 0.143248 -0.027881 -0.166450
2.01375 13.60954 3.30775 0.048643 0.291100 0.075558
0.00000 6.00516 4.68704 -0.252425 -0.223260 1.057151
1.91578 6.00516 3.44091 0.213370 -0.599086 -1.080970
0.00000 7.85188 0.68394 -0.017376 -0.176355 -0.692595
1.91578 7.85188 2.02538 -0.178791 0.496442 0.037843
0.00000 9.78944 4.73287 0.038924 -0.092826 0.276840
1.91578 9.78944 3.39507 0.216240 -0.344533 -0.011368
0.04018 11.75395 6.04368 -0.023791 -0.092857 0.182075
0.09848 13.68638 10.36710 -0.070073 0.019758 0.071403
1.92644 11.82779 7.51636 0.034716 -0.007520 -0.110373
1.82359 13.89254 8.81030 -0.086076 0.060817 -0.102273
1.91578 6.00516 8.85954 -0.488972 0.456171 0.107396
0.00000 7.85188 6.10257 0.026431 0.308119 -0.341557
1.91578 7.85188 7.44401 0.093134 -0.016267 -0.228760
0.00000 9.78944 10.15150 0.385686 -0.432806 0.571694
1.91578 9.78944 8.81370 0.069321 0.242393 -0.350981
3.99619 11.84345 0.47232 -0.085005 -0.004506 0.164667
3.89284 13.77688 4.74515 0.066124 -0.595134 -0.316988
5.78437 11.70121 2.11308 -0.000392 0.023104 -0.141139
5.79606 13.66661 3.33743 -0.076099 0.101467 0.043804
3.83155 6.00516 4.68704 -0.028974 0.667757 1.497705
5.74733 6.00516 3.44091 -0.044844 -0.516841 -1.214585
3.83155 7.85188 0.68394 -0.022840 0.595303 -0.301520
5.74733 7.85188 2.02538 0.133589 0.469959 -0.010979
3.83155 9.78944 4.73287 -0.001317 -0.291778 0.440197
5.74733 9.78944 3.39507 -0.134013 -0.312327 0.056126
3.84816 11.77257 6.09193 0.034181 0.131168 0.093421
3.71773 14.00151 10.18286 0.046237 0.134825 0.096900
5.80165 11.81008 7.44614 -0.037335 0.045818 -0.038765
5.77578 13.61556 9.10841 -0.044590 -0.167409 0.020217
3.83155 6.00516 10.10567 -0.019155 -0.917569 1.410208
5.74733 6.00516 8.85954 0.746371 0.524190 -0.513883
5.74733 7.85188 7.44401 -0.147426 0.015632 0.084733
3.83155 9.78944 10.15150 -0.515896 -0.367180 0.457712
5.74733 9.78944 8.81370 -0.151673 -0.160731 -1.176122
0.62013 16.63236 8.66691 0.205169 -0.334093 0.237393
3.63964 16.82381 5.20302 -0.404307 -0.317299 -0.307237
1.42302 15.25209 7.86796 0.014767 0.106707 0.091248
3.95474 15.22196 5.53523 -0.098621 0.595825 0.222194
0.16742 15.07362 5.53717 -0.095677 -0.144851 -0.164153
2.04656 14.99721 2.32942 -0.182674 0.007234 0.021847
0.16416 14.97205 0.63012 -0.067845 0.045232 0.014921
5.82749 14.96130 2.24916 0.142330 -0.051476 0.128144
3.83801 15.28338 0.43092 0.119455 0.004490 -0.195127
5.39095 12.01342 10.11413 0.094877 0.180834 -0.083364
7.54274 4.64140 5.73850 -0.058190 0.594663 0.264116
1.87735 4.64063 2.39204 0.208760 0.043243 0.050129
1.37295 4.48801 8.58181 0.093938 -0.003696 0.018385
5.95512 4.62060 2.48763 0.073086 -0.008402 0.068036
3.90916 4.67763 0.32456 0.057489 -0.017367 -0.028503
6.26865 4.57945 8.16582 -0.008291 -0.027426 0.000408
4.96925 17.57254 3.88052 0.380549 0.099907 -0.294797
6.04155 15.64564 8.13865 -0.072463 0.114505 -0.112719
3.80586 17.87510 6.89136 0.066692 0.313249 0.615525
0.37011 18.03055 7.12262 -0.079302 0.139461 -0.159425
0.62494 15.08523 6.42660 0.005373 -0.112202 -0.008258
1.24636 15.07863 1.68248 0.143913 -0.147647 -0.016560
7.01121 15.06100 1.23538 0.004158 -0.048139 -0.073022
5.04793 15.12086 1.64334 -0.125888 0.014044 -0.114203
3.11203 15.33384 1.11947 -0.072237 -0.082471 0.038702
6.19596 11.43995 10.26420 -0.056036 -0.019070 0.045679
1.29391 16.56672 4.99711 0.389941 0.610280 -0.478824
2.07653 16.63468 3.49754 -0.113734 0.474237 0.681190
7.62686 3.77739 5.32287 0.055438 -0.554313 -0.269496
0.97993 4.37911 2.11661 -0.194506 -0.068391 -0.052648
0.40928 4.35860 8.40531 -0.081974 -0.009813 -0.013301
5.32020 4.51406 1.73966 -0.060090 -0.005655 -0.066836
3.13983 4.57553 0.93942 -0.050960 -0.004178 0.035275
6.55022 4.62125 7.20597 0.011380 0.001605 -0.021989
2.12868 19.48253 4.42584 -0.059786 -0.592069 0.010972
2.08297 17.02450 4.47255 -0.123595 -0.435975 -0.205314
-----------------------------------------------------------------------------------
total drift: 0.020171 0.054266 -0.033794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7307993289 eV
energy without entropy= -387.6407228830 energy(sigma->0) = -387.70077385
d Force =-0.1304920E-01[-0.398E-01, 0.137E-01] d Energy =-0.8816073E-02-0.423E-02
d Force =-0.4596836E+01[-0.476E+01,-0.444E+01] d Ewald =-0.4597248E+01 0.412E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1155515E-02 (-0.5600460E+00)
number of electron 291.9999995 magnetization 0.0034815
augmentation part -3.3556942 magnetization 0.1236838
free energy = -0.387731950871E+03 energy without entropy= -0.387639876653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.9216385E-01 (-0.6229103E-01)
number of electron 291.9999992 magnetization 0.0026715
augmentation part -3.3950263 magnetization 0.0646490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1212
0.1212
free energy = -0.387824114719E+03 energy without entropy= -0.387804903060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.7127395E-01 (-0.4852301E-01)
number of electron 291.9999995 magnetization -0.0042602
augmentation part -3.3577347 magnetization 0.4960721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0624
0.1212 0.0036
free energy = -0.387752840765E+03 energy without entropy= -0.387678759396E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3997156E-01 (-0.4309139E-02)
number of electron 291.9999995 magnetization 0.0038705
augmentation part -3.3548519 magnetization 0.9240435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3253
0.7273 0.1056 0.1430
free energy = -0.387792812324E+03 energy without entropy= -0.387754370817E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5860067E-01 (-0.1467258E-01)
number of electron 291.9999994 magnetization -0.0022159
augmentation part -3.3629736 magnetization 0.0111244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
0.6754 0.6754 0.1042 0.1361
free energy = -0.387734211653E+03 energy without entropy= -0.387646640453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.8509250E-02 (-0.1020459E-02)
number of electron 291.9999995 magnetization -0.0212849
augmentation part -3.3616893 magnetization 0.0313055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
1.3540 1.3540 0.1359 0.1044 0.4276
free energy = -0.387742720903E+03 energy without entropy= -0.387658340604E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.1746516E-03 (-0.7966044E-03)
number of electron 291.9999995 magnetization -0.0327449
augmentation part -3.3621610 magnetization 0.2101102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
2.1049 1.2446 0.1360 0.1044 0.6548 0.4186
free energy = -0.387742895555E+03 energy without entropy= -0.387656557083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.1119914E-02 (-0.3542208E-03)
number of electron 291.9999995 magnetization -0.0421967
augmentation part -3.3615497 magnetization 0.1035522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
2.2441 0.9153 0.9153 0.1360 0.1044 0.6859 0.4264
free energy = -0.387741775641E+03 energy without entropy= -0.387654500935E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.6870704E-04 (-0.7161802E-04)
number of electron 291.9999995 magnetization -0.0502219
augmentation part -3.3595820 magnetization 0.1477300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.1435 1.0174 1.0174 0.1360 0.1044 0.7590 0.6801 0.4198
free energy = -0.387741844348E+03 energy without entropy= -0.387654529761E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.2178038E-03 (-0.3749707E-04)
number of electron 291.9999995 magnetization -0.0574194
augmentation part -3.3593357 magnetization 0.1354213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.0401 1.0728 1.0728 0.1360 0.1044 0.8716 0.8716 0.4267 0.5912
free energy = -0.387741626544E+03 energy without entropy= -0.387654013132E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.8276202E-04 (-0.9763548E-05)
number of electron 291.9999995 magnetization -0.0574596
augmentation part -3.3594537 magnetization 0.1491011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
2.1398 1.1888 1.1888 0.1360 0.1044 0.8889 0.8889 0.4196 0.6220 0.6220
free energy = -0.387741543782E+03 energy without entropy= -0.387653748521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2543093E-06 (-0.5548225E-06)
number of electron 291.9999995 magnetization -0.0574596
augmentation part -3.3594537 magnetization 0.1491011
free energy = -0.387741544037E+03 energy without entropy= -0.387653748064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1266 2 -89.4125 3 -88.9611 4 -89.4307 5 -89.5419
6 -89.5461 7 -89.2030 8 -89.1139 9 -89.2446 10 -89.1389
11 -89.1238 12 -89.2541 13 -89.3482 14 -89.4806 15 -90.0324
16 -89.2354 17 -89.4744 18 -89.2472 19 -89.2952 20 -89.3978
21 -89.6605 22 -89.0334 23 -89.4925 24 -89.2606 25 -89.3489
26 -89.0903 27 -89.0711 28 -89.3762 29 -89.1423 30 -89.2594
31 -89.3755 32 -89.2049 33 -89.4280 34 -89.6198 35 -90.0189
36 -89.3997 37 -89.0267 38 -89.2457 39 -89.4189 40 -90.3328
41 -76.1123 42 -76.3692 43 -75.9250 44 -76.3472 45 -76.3054
46 -76.4637 47 -76.2832 48 -77.0438 49 -76.9181 50 -76.5752
51 -76.6545 52 -76.0840 53 -76.2153 54 -76.8552 55 -95.7331
56 -95.8289 57 -95.7848 58 -95.2688 59 -39.3632 60 -39.2951
61 -39.3761 62 -39.7628 63 -39.6340 64 -40.8982 65 -38.4477
66 -38.6522 67 -41.1179 68 -40.6048 69 -40.2514 70 -39.7648
71 -39.8555 72 -40.2385 73 -36.3701 74 -68.5360
E-fermi : -0.0935 XC(G=0): -5.4602 alpha+bet : -5.6561
Fermi energy: -0.0935245290
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.3480 1.00000
3 -21.1843 1.00000
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142 -0.5413 1.00343
143 -0.4501 1.01510
144 -0.2213 0.93677
145 -0.0802 0.44396
146 -0.0620 0.36856
147 0.0057 0.13205
148 0.3603 -0.00305
149 0.4343 -0.00061
150 0.7398 -0.00000
151 1.1163 -0.00000
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182 3.6565 -0.00000
183 3.7400 -0.00000
184 3.7456 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5304 1.00000
2 -21.3468 1.00000
3 -21.0632 1.00000
4 -21.0242 1.00000
5 -20.9368 1.00000
6 -20.8224 1.00000
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10 -20.3537 1.00000
11 -20.2227 1.00000
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14 -19.7370 1.00000
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19 -15.0724 1.00000
20 -11.3555 1.00000
21 -11.0152 1.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -21.1839 1.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.667 37.215 -0.006 0.002 -0.000 -0.011 0.004 -0.001
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0.003 0.004 0.001 7.988 0.001 0.002 14.905 0.002
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30042.79258-35157.77685 29924.69513 63.73368 267.84585 -115.94550
Hartree 33485.48499-30205.14578 33119.14542 50.90609 177.32317 -81.89940
E(xc) -1102.39450 -1102.07176 -1101.27244 0.12103 0.03722 -0.25685
Local -67505.91479 61405.42130-66988.47812 -112.11153 -431.89181 198.46815
n-local 1467.95313 1465.45819 1463.88041 0.20102 4.65897 3.72122
augment -216.82922 -214.73995 -216.31329 1.05340 -1.78111 -0.99522
Kinetic 3721.57302 3683.01108 3685.18735 -4.28291 -18.00951 -4.09939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.2333063 -9.2756538 3.4125481 -0.3792264 -1.8172138 -1.0069963
in kB 7.0335375 -7.0657960 2.5995331 -0.2888784 -1.3842757 -0.7670867
external PRESSURE = 0.8557582 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.663E+02 -.595E+03 0.748E+02 -.678E+02 0.612E+03 -.736E+02 0.151E+01 -.176E+02 -.133E+01 -.520E-02 -.328E-01 -.355E-02
-----------------------------------------------------------------------------------------------
0.127E+03 0.358E+02 0.361E+02 -.426E-13 -.102E-11 -.242E-12 -.127E+03 -.353E+02 -.361E+02 0.776E-02 -.432E+00 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14716 11.66974 0.78167 0.021054 0.070806 0.058065
0.08254 13.66402 4.67012 0.030256 0.195089 0.030200
2.09419 11.66371 2.05606 0.120068 -0.027947 -0.119255
2.01124 13.60895 3.30548 0.041859 0.220159 0.099174
0.00000 6.00516 4.68704 -0.252292 -0.202634 1.053035
1.91578 6.00516 3.44091 0.223746 -0.594234 -1.074019
0.00000 7.85188 0.68394 -0.017148 -0.178604 -0.702523
1.91578 7.85188 2.02538 -0.179706 0.492542 0.035095
0.00000 9.78944 4.73287 0.038333 -0.074073 0.280640
1.91578 9.78944 3.39507 0.211354 -0.337399 -0.010932
0.03983 11.75660 6.04387 -0.017223 -0.095658 0.154230
0.09985 13.68620 10.36889 -0.065098 0.007317 0.042237
1.92598 11.82751 7.51531 0.030659 -0.003816 -0.088474
1.82413 13.89186 8.81052 -0.074496 0.051880 -0.078320
1.91578 6.00516 8.85954 -0.485641 0.464539 0.108274
0.00000 7.85188 6.10257 0.027004 0.313761 -0.339983
1.91578 7.85188 7.44401 0.091039 -0.014632 -0.229116
0.00000 9.78944 10.15150 0.386456 -0.430112 0.576423
1.91578 9.78944 8.81370 0.070924 0.243171 -0.354554
3.99109 11.84126 0.48002 -0.031122 0.012152 0.083528
3.89164 13.76487 4.73717 0.070923 -0.279669 -0.142813
5.78392 11.70160 2.10926 0.000240 0.010569 -0.095105
5.79841 13.66679 3.33670 -0.068507 0.064836 0.067478
3.83155 6.00516 4.68704 -0.028653 0.659878 1.488268
5.74733 6.00516 3.44091 -0.051703 -0.511694 -1.208749
3.83155 7.85188 0.68394 -0.022206 0.593722 -0.302746
5.74733 7.85188 2.02538 0.134516 0.465884 -0.012943
3.83155 9.78944 4.73287 -0.001271 -0.291377 0.426540
5.74733 9.78944 3.39507 -0.127986 -0.298211 0.049708
3.84824 11.77087 6.09347 0.026823 0.117901 0.087012
3.71810 14.00001 10.18604 0.045174 0.090259 0.030041
5.80168 11.80916 7.44440 -0.029139 0.044316 -0.027140
5.77596 13.60668 9.11227 -0.039786 -0.073956 -0.004989
3.83155 6.00516 10.10567 -0.017331 -0.919484 1.412507
5.74733 6.00516 8.85954 0.745696 0.525865 -0.512495
5.74733 7.85188 7.44401 -0.144466 0.015296 0.082359
3.83155 9.78944 10.15150 -0.507733 -0.352744 0.459636
5.74733 9.78944 8.81370 -0.154701 -0.163154 -1.176750
0.61447 16.63212 8.66286 0.204238 -0.294205 0.296076
3.63539 16.81613 5.20373 -0.232727 0.010627 -0.262676
1.42455 15.25103 7.87115 0.001159 0.085969 0.012925
3.94427 15.22303 5.53064 -0.002350 0.116490 0.150627
0.17737 15.07934 5.52866 -0.072318 -0.086348 0.048952
2.04238 15.00242 2.33903 -0.096212 0.019563 -0.057380
0.16537 14.97182 0.63044 -0.070139 0.049809 0.029958
5.82792 14.96281 2.25404 0.015521 -0.004064 -0.017798
3.83843 15.28416 0.42799 0.006465 0.033143 -0.015049
5.39299 12.01316 10.11179 0.052595 0.157477 -0.050843
7.54259 4.64412 5.73945 -0.030371 0.288818 0.130482
1.87801 4.64045 2.39304 0.109088 0.019211 0.016849
1.37370 4.48833 8.58144 0.042500 -0.015695 0.009233
5.95523 4.62051 2.48844 0.031500 -0.007048 0.026253
3.90909 4.67740 0.32403 0.027509 -0.015330 -0.001865
6.26837 4.57940 8.16611 0.000631 -0.025867 -0.009306
4.96692 17.57874 3.87672 0.269304 0.028860 -0.182419
6.04716 15.65664 8.13720 -0.103346 -0.000020 -0.075171
3.80368 17.88372 6.89286 0.053820 0.191817 0.446623
0.37142 18.03168 7.11881 -0.076092 0.141614 -0.163601
0.62314 15.08550 6.42847 -0.029147 -0.096040 -0.105392
1.24907 15.08020 1.68607 0.087807 -0.128355 -0.037918
7.01255 15.05976 1.23526 0.011453 -0.035793 -0.068566
5.04751 15.11849 1.64233 -0.013645 0.007038 -0.027157
3.11106 15.33286 1.12006 0.028698 -0.070417 -0.048239
6.19821 11.43996 10.26275 -0.059480 -0.014303 0.044805
1.30089 16.54565 4.99384 0.159211 0.520824 -0.310801
2.07547 16.62072 3.50813 -0.100438 0.381127 0.342615
7.62709 3.77539 5.32143 0.027819 -0.274376 -0.131471
0.97867 4.37976 2.11584 -0.092584 -0.039789 -0.021312
0.40895 4.35911 8.40526 -0.039687 -0.005913 -0.004927
5.32006 4.51445 1.73923 -0.026743 -0.002705 -0.028572
3.13951 4.57584 0.93981 -0.020898 -0.002183 0.011543
6.55027 4.62141 7.20607 0.005598 0.002949 -0.008110
2.12868 19.48253 4.42584 -0.062435 -0.601593 0.014921
2.08130 17.00840 4.47474 -0.006222 -0.145837 -0.096830
-----------------------------------------------------------------------------------
total drift: 0.003706 0.016114 -0.010900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7415440367 eV
energy without entropy= -387.6537480642 energy(sigma->0) = -387.71227871
d Force = 0.1442497E-01[-0.768E-03, 0.296E-01] d Energy = 0.1074471E-01 0.368E-02
d Force = 0.3449355E+01[ 0.336E+01, 0.354E+01] d Ewald = 0.3449524E+01-0.169E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2472359E-01 (-0.3598957E+00)
number of electron 291.9999989 magnetization -0.0708918
augmentation part -3.3564544 magnetization 0.1325898
free energy = -0.387766267374E+03 energy without entropy= -0.387676484009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1279813E-01 (-0.1491886E-01)
number of electron 291.9999989 magnetization -0.0843780
augmentation part -3.3569771 magnetization 0.1654267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
0.8014
free energy = -0.387779065506E+03 energy without entropy= -0.387687518867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.3713726E-02 (-0.1341162E-02)
number of electron 291.9999989 magnetization -0.0831397
augmentation part -3.3535434 magnetization 0.4315848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
0.8409 0.0815
free energy = -0.387782779232E+03 energy without entropy= -0.387694333026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.2349162E-02 (-0.1492171E-03)
number of electron 291.9999989 magnetization -0.0833497
augmentation part -3.3521016 magnetization 0.3473267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3576
0.8489 0.1295 0.0945
free energy = -0.387780430070E+03 energy without entropy= -0.387689400314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2558316E-02 (-0.1311038E-02)
number of electron 291.9999988 magnetization -0.0993314
augmentation part -3.3605411 magnetization 0.1721741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5600
1.0304 1.0304 0.0956 0.0836
free energy = -0.387777871754E+03 energy without entropy= -0.387687741628E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.5881365E-03 (-0.2860652E-03)
number of electron 291.9999989 magnetization -0.1190723
augmentation part -3.3569477 magnetization 0.1764466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.3791 1.3791 0.5951 0.0957 0.0821
free energy = -0.387777283618E+03 energy without entropy= -0.387683782500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.2949385E-03 (-0.2476340E-03)
number of electron 291.9999989 magnetization -0.1314253
augmentation part -3.3580742 magnetization 0.1695360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
1.8959 1.1403 0.6157 0.6157 0.0957 0.0821
free energy = -0.387776988679E+03 energy without entropy= -0.387684739096E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.1893019E-03 (-0.8717836E-04)
number of electron 291.9999989 magnetization -0.1481198
augmentation part -3.3579736 magnetization 0.1702688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
2.1094 0.8923 0.8923 0.8949 0.0957 0.0821 0.3899
free energy = -0.387776799377E+03 energy without entropy= -0.387683406342E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1748813E-03 (-0.5445269E-04)
number of electron 291.9999989 magnetization -0.1567834
augmentation part -3.3579428 magnetization 0.1874254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.1244 0.9603 0.9603 0.8607 0.0957 0.0821 0.3939 0.3939
free energy = -0.387776624496E+03 energy without entropy= -0.387683271040E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.6245840E-04 (-0.1698145E-04)
number of electron 291.9999989 magnetization -0.1573249
augmentation part -3.3578052 magnetization 0.2009084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.1081 0.9430 0.9430 0.8642 0.0957 0.0821 0.3417 0.3747 0.3747
free energy = -0.387776562038E+03 energy without entropy= -0.387683213642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3877765E-05 (-0.3615393E-06)
number of electron 291.9999989 magnetization -0.1573249
augmentation part -3.3578052 magnetization 0.2009084
free energy = -0.387776558160E+03 energy without entropy= -0.387683206720E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1263 2 -89.4050 3 -88.9629 4 -89.4276 5 -89.5355
6 -89.5445 7 -89.1933 8 -89.1085 9 -89.2377 10 -89.1322
11 -89.1160 12 -89.2517 13 -89.3465 14 -89.4889 15 -90.0295
16 -89.2279 17 -89.4680 18 -89.2433 19 -89.2929 20 -89.3969
21 -89.6521 22 -89.0322 23 -89.4884 24 -89.2630 25 -89.3479
26 -89.0859 27 -89.0665 28 -89.3754 29 -89.1367 30 -89.2579
31 -89.3714 32 -89.1987 33 -89.4231 34 -89.6170 35 -90.0169
36 -89.3934 37 -89.0210 38 -89.2408 39 -89.4612 40 -90.3630
41 -76.1424 42 -76.3413 43 -75.9176 44 -76.3360 45 -76.3005
46 -76.4545 47 -76.2802 48 -77.0434 49 -76.9220 50 -76.5751
51 -76.6489 52 -76.0830 53 -76.2120 54 -76.8508 55 -95.7605
56 -95.8344 57 -95.7661 58 -95.2405 59 -39.4168 60 -39.3054
61 -39.3915 62 -39.7742 63 -39.6596 64 -40.8909 65 -38.5496
66 -38.7599 67 -41.0091 68 -40.5694 69 -40.2345 70 -39.7521
71 -39.8470 72 -40.2359 73 -36.3584 74 -68.5856
E-fermi : -0.0890 XC(G=0): -5.4406 alpha+bet : -5.6561
Fermi energy: -0.0890084946
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5314 1.00000
2 -21.3297 1.00000
3 -21.1905 1.00000
4 -20.9994 1.00000
5 -20.8116 1.00000
6 -20.7403 1.00000
7 -20.6194 1.00000
8 -20.5230 1.00000
9 -20.4274 1.00000
10 -20.4163 1.00000
11 -20.3533 1.00000
12 -20.1945 1.00000
13 -19.9617 1.00000
14 -19.7697 1.00000
15 -16.7469 1.00000
16 -15.8589 1.00000
17 -15.6498 1.00000
18 -15.4587 1.00000
19 -15.0351 1.00000
20 -11.5806 1.00000
21 -11.0351 1.00000
22 -10.9156 1.00000
23 -10.6915 1.00000
24 -10.5850 1.00000
25 -10.3445 1.00000
26 -10.2403 1.00000
27 -10.1467 1.00000
28 -10.0639 1.00000
29 -9.7983 1.00000
30 -9.6809 1.00000
31 -9.6352 1.00000
32 -9.5317 1.00000
33 -9.4710 1.00000
34 -9.2917 1.00000
35 -9.2038 1.00000
36 -9.1558 1.00000
37 -9.0534 1.00000
38 -8.9862 1.00000
39 -8.9458 1.00000
40 -8.8933 1.00000
41 -8.6897 1.00000
42 -8.5839 1.00000
43 -8.4903 1.00000
44 -8.3996 1.00000
45 -8.1859 1.00000
46 -8.0132 1.00000
47 -7.9338 1.00000
48 -7.7246 1.00000
49 -7.6951 1.00000
50 -7.5630 1.00000
51 -7.4421 1.00000
52 -7.3080 1.00000
53 -7.2207 1.00000
54 -7.1173 1.00000
55 -7.0600 1.00000
56 -6.9610 1.00000
57 -6.8523 1.00000
58 -6.8115 1.00000
59 -6.6152 1.00000
60 -6.4578 1.00000
61 -6.3504 1.00000
62 -6.3260 1.00000
63 -6.2633 1.00000
64 -6.1838 1.00000
65 -6.0366 1.00000
66 -5.9137 1.00000
67 -5.7984 1.00000
68 -5.6982 1.00000
69 -5.6723 1.00000
70 -5.6203 1.00000
71 -5.5003 1.00000
72 -5.4274 1.00000
73 -5.3314 1.00000
74 -5.2010 1.00000
75 -5.0980 1.00000
76 -5.0743 1.00000
77 -5.0320 1.00000
78 -4.9687 1.00000
79 -4.9270 1.00000
80 -4.8550 1.00000
81 -4.7828 1.00000
82 -4.6040 1.00000
83 -4.4852 1.00000
84 -4.4223 1.00000
85 -4.3915 1.00000
86 -4.3737 1.00000
87 -4.2656 1.00000
88 -4.2402 1.00000
89 -4.2255 1.00000
90 -4.1430 1.00000
91 -4.1282 1.00000
92 -4.0305 1.00000
93 -3.9527 1.00000
94 -3.8952 1.00000
95 -3.8729 1.00000
96 -3.8587 1.00000
97 -3.8009 1.00000
98 -3.7179 1.00000
99 -3.6717 1.00000
100 -3.5910 1.00000
101 -3.5094 1.00000
102 -3.4442 1.00000
103 -3.3846 1.00000
104 -3.3527 1.00000
105 -3.3008 1.00000
106 -3.2166 1.00000
107 -3.1387 1.00000
108 -3.0897 1.00000
109 -3.0424 1.00000
110 -3.0055 1.00000
111 -2.9461 1.00000
112 -2.9047 1.00000
113 -2.8720 1.00000
114 -2.7679 1.00000
115 -2.7250 1.00000
116 -2.6568 1.00000
117 -2.5391 1.00000
118 -2.4758 1.00000
119 -2.3924 1.00000
120 -2.3103 1.00000
121 -2.3009 1.00000
122 -2.1935 1.00000
123 -2.1465 1.00000
124 -2.0014 1.00000
125 -1.9675 1.00000
126 -1.9083 1.00000
127 -1.8852 1.00000
128 -1.7929 1.00000
129 -1.7465 1.00000
130 -1.6733 1.00000
131 -1.6371 1.00000
132 -1.6106 1.00000
133 -1.4748 1.00000
134 -1.4603 1.00000
135 -1.4092 1.00000
136 -1.2028 1.00000
137 -1.1808 1.00000
138 -1.0872 1.00000
139 -0.9254 1.00000
140 -0.8419 1.00000
141 -0.8263 1.00000
142 -0.5701 1.00175
143 -0.4631 1.01187
144 -0.2152 0.93350
145 -0.0642 0.39572
146 -0.0526 0.34884
147 0.0149 0.11940
148 0.3739 -0.00255
149 0.4423 -0.00056
150 0.7467 -0.00000
151 1.1221 -0.00000
152 1.2765 -0.00000
153 1.3640 -0.00000
154 1.4723 -0.00000
155 1.5764 -0.00000
156 1.6084 -0.00000
157 1.6536 -0.00000
158 1.6921 -0.00000
159 1.8061 -0.00000
160 1.9318 -0.00000
161 2.0691 -0.00000
162 2.1525 -0.00000
163 2.1687 -0.00000
164 2.2547 -0.00000
165 2.2716 -0.00000
166 2.3124 -0.00000
167 2.6113 -0.00000
168 2.6531 -0.00000
169 2.7400 -0.00000
170 2.8638 -0.00000
171 2.9685 -0.00000
172 3.0267 -0.00000
173 3.1147 -0.00000
174 3.1517 -0.00000
175 3.1873 -0.00000
176 3.2760 -0.00000
177 3.2925 -0.00000
178 3.3850 -0.00000
179 3.4077 -0.00000
180 3.4960 -0.00000
181 3.5489 -0.00000
182 3.6563 -0.00000
183 3.7350 -0.00000
184 3.7505 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5306 1.00000
2 -21.3284 1.00000
3 -21.0670 1.00000
4 -20.9982 1.00000
5 -20.9441 1.00000
6 -20.8081 1.00000
7 -20.7415 1.00000
8 -20.4402 1.00000
9 -20.4057 1.00000
10 -20.3651 1.00000
11 -20.2240 1.00000
12 -20.1856 1.00000
13 -20.0547 1.00000
14 -19.7713 1.00000
15 -16.7445 1.00000
16 -15.8586 1.00000
17 -15.6449 1.00000
18 -15.4742 1.00000
19 -15.0292 1.00000
20 -11.3488 1.00000
21 -11.0089 1.00000
22 -10.8798 1.00000
23 -10.5872 1.00000
24 -10.5096 1.00000
25 -10.2937 1.00000
26 -10.2719 1.00000
27 -10.1574 1.00000
28 -10.0542 1.00000
29 -10.0220 1.00000
30 -9.8597 1.00000
31 -9.8251 1.00000
32 -9.6954 1.00000
33 -9.6368 1.00000
34 -9.5891 1.00000
35 -9.3270 1.00000
36 -9.2934 1.00000
37 -9.1260 1.00000
38 -8.9362 1.00000
39 -8.8782 1.00000
40 -8.8448 1.00000
41 -8.7307 1.00000
42 -8.6820 1.00000
43 -8.4821 1.00000
44 -8.4089 1.00000
45 -8.0458 1.00000
46 -8.0284 1.00000
47 -7.9511 1.00000
48 -7.8300 1.00000
49 -7.7134 1.00000
50 -7.5741 1.00000
51 -7.5008 1.00000
52 -7.3769 1.00000
53 -7.2777 1.00000
54 -7.1257 1.00000
55 -6.8542 1.00000
56 -6.8061 1.00000
57 -6.7085 1.00000
58 -6.4259 1.00000
59 -6.3251 1.00000
60 -6.2810 1.00000
61 -6.1883 1.00000
62 -6.0466 1.00000
63 -5.9358 1.00000
64 -5.7792 1.00000
65 -5.7426 1.00000
66 -5.7142 1.00000
67 -5.6596 1.00000
68 -5.5637 1.00000
69 -5.4397 1.00000
70 -5.4039 1.00000
71 -5.3076 1.00000
72 -5.2803 1.00000
73 -5.2170 1.00000
74 -5.0789 1.00000
75 -5.0617 1.00000
76 -4.9819 1.00000
77 -4.9458 1.00000
78 -4.8887 1.00000
79 -4.8347 1.00000
80 -4.7362 1.00000
81 -4.6851 1.00000
82 -4.6274 1.00000
83 -4.5706 1.00000
84 -4.5529 1.00000
85 -4.4985 1.00000
86 -4.4712 1.00000
87 -4.3823 1.00000
88 -4.3486 1.00000
89 -4.2964 1.00000
90 -4.1872 1.00000
91 -4.1550 1.00000
92 -4.1174 1.00000
93 -4.0228 1.00000
94 -3.9603 1.00000
95 -3.9109 1.00000
96 -3.8646 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30045.09552-35169.27283 29928.82767 59.02791 262.72825 -114.39779
Hartree 33483.80811-30207.90044 33118.29229 48.67263 173.71712 -80.06085
E(xc) -1102.34503 -1102.03240 -1101.20988 0.10700 0.03338 -0.25050
Local -67505.38451 61418.21315-66990.78716 -105.38062 -423.39514 195.05124
n-local 1467.86340 1464.87880 1463.38072 0.13381 4.66128 3.61678
augment -216.86562 -214.70701 -216.29888 1.06914 -1.78110 -0.98655
Kinetic 3720.64480 3684.17807 3684.46931 -3.92064 -17.99103 -4.10428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.3847760 -10.0745598 3.2421626 -0.2907750 -2.0272463 -1.1319610
in kB 7.1489207 -7.6743684 2.4697407 -0.2215000 -1.5442695 -0.8622794
external PRESSURE = 0.6480976 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.360E+02 0.355E+02 -.426E-13 -.455E-12 -.853E-13 -.127E+03 -.352E+02 -.355E+02 0.213E-01 -.774E+00 0.563E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14838 11.67175 0.78090 0.022271 0.054115 0.066747
0.08214 13.66439 4.67038 0.017038 0.129997 0.031033
2.09599 11.66368 2.05651 0.115229 0.015251 -0.090718
2.01384 13.61394 3.30911 0.025752 0.171208 0.043755
0.00000 6.00516 4.68704 -0.252160 -0.165706 1.036642
1.91578 6.00516 3.44091 0.221453 -0.585529 -1.067318
0.00000 7.85188 0.68394 -0.016592 -0.189373 -0.709624
1.91578 7.85188 2.02538 -0.180512 0.493791 0.035522
0.00000 9.78944 4.73287 0.037801 -0.085214 0.283395
1.91578 9.78944 3.39507 0.212221 -0.341742 -0.013470
0.03971 11.75278 6.04695 -0.017316 -0.049350 0.109875
0.09755 13.68648 10.36854 -0.057102 0.033096 0.040441
1.92694 11.82762 7.51420 0.024016 -0.000560 -0.074217
1.82221 13.89341 8.80874 -0.047273 0.018404 -0.042625
1.91578 6.00516 8.85954 -0.492879 0.457076 0.112537
0.00000 7.85188 6.10257 0.027916 0.315277 -0.343820
1.91578 7.85188 7.44401 0.090225 -0.013253 -0.235276
0.00000 9.78944 10.15150 0.384509 -0.419306 0.582598
1.91578 9.78944 8.81370 0.074769 0.246569 -0.353882
3.99397 11.84303 0.47644 -0.052376 0.010835 0.096574
3.89395 13.76734 4.73971 0.051920 -0.228026 -0.122459
5.78423 11.70155 2.10992 0.001271 0.028276 -0.089041
5.79536 13.66802 3.33861 -0.021153 0.070907 0.012890
3.83155 6.00516 4.68704 -0.029252 0.659597 1.476583
5.74733 6.00516 3.44091 -0.042723 -0.510308 -1.206599
3.83155 7.85188 0.68394 -0.021729 0.595536 -0.300523
5.74733 7.85188 2.02538 0.134103 0.466763 -0.013825
3.83155 9.78944 4.73287 -0.001243 -0.275420 0.434279
5.74733 9.78944 3.39507 -0.127843 -0.303968 0.051144
3.84875 11.77450 6.09422 0.028702 0.082919 0.071561
3.71879 14.00293 10.18447 0.017025 0.079811 0.030985
5.80105 11.81072 7.44503 -0.026570 0.035823 -0.015279
5.77501 13.61127 9.10950 -0.029290 -0.095068 0.006045
3.83155 6.00516 10.10567 -0.014575 -0.924837 1.416563
5.74733 6.00516 8.85954 0.753628 0.515449 -0.513464
5.74733 7.85188 7.44401 -0.144266 0.017086 0.077230
3.83155 9.78944 10.15150 -0.507423 -0.352733 0.459017
5.74733 9.78944 8.81370 -0.156377 -0.158630 -1.178396
0.62263 16.62616 8.67182 0.142863 -0.172579 0.111413
3.63348 16.82165 5.19777 -0.089504 -0.100874 -0.017821
1.42352 15.25356 7.86922 0.023867 0.079313 0.045472
3.95145 15.22471 5.53695 -0.079046 0.259125 0.070181
0.16900 15.07359 5.53556 -0.126368 -0.030442 -0.112786
2.04326 14.99923 2.33120 -0.046269 0.028994 0.039937
0.16308 14.97302 0.63084 -0.005567 0.025105 -0.052047
5.82795 14.96169 2.25030 0.053259 -0.037759 0.070383
3.83828 15.28431 0.42970 0.097780 0.034623 -0.125484
5.39267 12.01662 10.11234 0.064923 0.124573 -0.038638
7.54206 4.64826 5.74151 0.010692 -0.160516 -0.047321
1.87983 4.64097 2.39270 -0.021192 -0.026342 -0.022981
1.37407 4.48779 8.58189 0.006258 -0.013319 0.001780
5.95581 4.62042 2.48843 0.003529 -0.008997 0.002297
3.90971 4.67724 0.32436 0.013381 -0.012453 0.004755
6.26858 4.57889 8.16572 -0.005877 -0.015001 0.009333
4.97414 17.57506 3.87555 0.240480 0.037889 -0.174109
6.04113 15.64904 8.13663 -0.062907 0.053148 -0.077460
3.80631 17.88176 6.90113 0.028962 0.130017 0.289732
0.36893 18.03385 7.11803 -0.057885 0.034910 -0.027867
0.62377 15.08332 6.42498 0.031004 -0.083216 0.041843
1.24903 15.07644 1.68280 0.041573 -0.122701 -0.073137
7.01186 15.05987 1.23392 -0.048791 -0.029823 -0.022497
5.04751 15.12027 1.64246 -0.062165 0.010337 -0.065595
3.11233 15.33207 1.11865 -0.060071 -0.066159 0.034032
6.19542 11.43966 10.26468 -0.063742 -0.002889 0.033233
1.29939 16.57104 4.98963 0.034174 0.423065 -0.217253
2.07411 16.63829 3.50795 -0.116200 0.286800 0.134656
7.62751 3.77106 5.31969 -0.012461 0.131391 0.064237
0.97761 4.37848 2.11593 0.035870 -0.000792 0.017238
0.40835 4.35864 8.40519 -0.002093 0.001133 0.003617
5.31960 4.51412 1.73893 -0.003296 0.001817 -0.002520
3.13929 4.57558 0.93978 -0.007452 -0.000056 0.002370
6.55035 4.62136 7.20583 0.007224 0.007432 -0.014531
2.12868 19.48253 4.42584 -0.057847 -0.582469 0.012895
2.08233 17.01648 4.47121 0.091700 -0.002046 -0.002233
-----------------------------------------------------------------------------------
total drift: 0.003387 0.021541 -0.013184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7765581599 eV
energy without entropy= -387.6832067204 energy(sigma->0) = -387.74544101
d Force = 0.3623495E-01[ 0.254E-01, 0.471E-01] d Energy = 0.3501412E-01 0.122E-02
d Force = 0.5060826E+01[ 0.502E+01, 0.510E+01] d Ewald = 0.5060554E+01 0.272E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035014 1 .order -0.036235 -0.047111 -0.025359
(g-gl).g = 0.981E-01 g.g = 0.108E+00 gl.gl = 0.205E+00
g(Force) = 0.108E+00 g(Stress)= 0.000E+00 ortho = 0.257E-02
gamma = 0.47768
trial = 0.43167
opt step = 0.93494 (harmonic = 0.93494) maximal distance =0.05500517
next E = -387.792562 (d E = -0.05102)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.4018775E-03 (-0.4899564E+00)
number of electron 291.9999978 magnetization -0.1743387
augmentation part -3.3543564 magnetization 0.1799280
free energy = -0.387776160160E+03 energy without entropy= -0.387681915785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1777435E-01 (-0.2040905E-01)
number of electron 291.9999978 magnetization -0.1905076
augmentation part -3.3562474 magnetization 0.2082552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
0.7957
free energy = -0.387793934514E+03 energy without entropy= -0.387699323176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1210000E-01 (-0.6366086E-02)
number of electron 291.9999979 magnetization -0.1933120
augmentation part -3.3405489 magnetization 0.5234796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4092
0.8001 0.0182
free energy = -0.387806034510E+03 energy without entropy= -0.387716629196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.3968542E-02 (-0.2343127E-02)
number of electron 291.9999979 magnetization -0.1900265
augmentation part -3.3495410 magnetization 0.6182124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
0.8290 0.0951 0.0815
free energy = -0.387802065968E+03 energy without entropy= -0.387715534181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.1102675E-01 (-0.2039915E-02)
number of electron 291.9999978 magnetization -0.2120606
augmentation part -3.3555732 magnetization 0.2615680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.0607 1.0607 0.0818 0.0982
free energy = -0.387791039216E+03 energy without entropy= -0.387696714358E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.4134794E-03 (-0.3346603E-03)
number of electron 291.9999978 magnetization -0.2369887
augmentation part -3.3556180 magnetization 0.2153066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
1.3644 1.3644 0.6633 0.0816 0.0982
free energy = -0.387791452695E+03 energy without entropy= -0.387695340971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.2496828E-04 (-0.3292586E-03)
number of electron 291.9999978 magnetization -0.2570609
augmentation part -3.3564739 magnetization 0.2194437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
1.9834 1.1120 0.0982 0.0816 0.7021 0.5372
free energy = -0.387791477664E+03 energy without entropy= -0.387697466744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.2687762E-03 (-0.1354982E-03)
number of electron 291.9999978 magnetization -0.2780934
augmentation part -3.3563272 magnetization 0.2307183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
2.1841 0.9404 0.9404 0.8477 0.0982 0.0816 0.3882
free energy = -0.387791208887E+03 energy without entropy= -0.387696329425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.1647195E-03 (-0.6701086E-04)
number of electron 291.9999978 magnetization -0.2858399
augmentation part -3.3562356 magnetization 0.2492343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.2007 0.9628 0.9628 0.8284 0.0982 0.0816 0.3149 0.3149
free energy = -0.387791044168E+03 energy without entropy= -0.387696495563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.3948790E-04 (-0.1130361E-04)
number of electron 291.9999978 magnetization -0.2837196
augmentation part -3.3561577 magnetization 0.2627126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
2.1954 0.9576 0.9576 0.8253 0.0982 0.0816 0.3650 0.2391 0.2391
free energy = -0.387791004680E+03 energy without entropy= -0.387696666999E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1273953E-04 (-0.7932645E-06)
number of electron 291.9999978 magnetization -0.2629952
augmentation part -3.3561536 magnetization 0.2804656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
2.1955 0.9556 0.9556 0.8240 0.0982 0.0816 0.3688 0.3782 0.3782 0.3782
free energy = -0.387791017419E+03 energy without entropy= -0.387696636697E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1030571E-03 (-0.4181095E-04)
number of electron 291.9999978 magnetization -0.1248720
augmentation part -3.3561981 magnetization 0.3893164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
5.8352 2.1840 1.0052 1.0052 0.8744 0.8744 0.0982 0.0816 0.7287 0.4131
0.4131
free energy = -0.387791120477E+03 energy without entropy= -0.387696406317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.5648090E-03 (-0.1881043E-02)
number of electron 291.9999978 magnetization -0.0161664
augmentation part -3.3559767 magnetization 0.2922414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
11.7101 2.2837 1.0987 1.0987 0.9760 0.9760 0.0982 0.0816 0.7193 0.6252
0.4218 0.4197
free energy = -0.387791685286E+03 energy without entropy= -0.387696174321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.4129338E-03 (-0.1312493E-02)
number of electron 291.9999978 magnetization 0.0942542
augmentation part -3.3564741 magnetization 0.2455378
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
15.1482 2.2824 1.0665 1.0665 1.1225 1.1225 0.0982 0.0816 0.6802 0.6594
0.6594 0.4267 0.4040
free energy = -0.387792098219E+03 energy without entropy= -0.387698759497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.2839273E-03 (-0.1134567E-02)
number of electron 291.9999978 magnetization 0.1986750
augmentation part -3.3569347 magnetization 0.2036023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1348
19.3209 2.2988 1.1660 1.1660 1.1344 1.1344 0.0982 0.0816 0.6983 0.6983
0.6636 0.5954 0.4159 0.4159
free energy = -0.387792382147E+03 energy without entropy= -0.387702659509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1374460E-03 (-0.8720483E-03)
number of electron 291.9999978 magnetization 0.1893529
augmentation part -3.3570742 magnetization 0.0712190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
14.8603 2.2996 1.0074 1.2213 1.2213 1.1549 1.1549 0.0982 0.0816 0.7427
0.7427 0.6624 0.5882 0.4244 0.4074
free energy = -0.387792244701E+03 energy without entropy= -0.387706638795E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.6733161E-04 (-0.3098444E-04)
number of electron 291.9999978 magnetization 0.1688224
augmentation part -3.3573081 magnetization 0.0599382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
13.4573 2.2882 1.6588 1.2226 1.2226 1.1876 1.1876 0.0982 0.0816 0.7563
0.7563 0.6350 0.5748 0.4219 0.4136 0.1390
free energy = -0.387792312032E+03 energy without entropy= -0.387706345536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.5709117E-04 (-0.2645200E-04)
number of electron 291.9999978 magnetization 0.1080821
augmentation part -3.3572835 magnetization 0.0198273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
6.5500 6.5500 2.3356 1.1985 1.1985 1.2264 1.2264 0.0982 0.0816 0.7622
0.7622 0.6731 0.5456 0.4280 0.3882 0.4071 0.4071
free energy = -0.387792369124E+03 energy without entropy= -0.387705632270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.7411813E-04 (-0.2335460E-03)
number of electron 291.9999978 magnetization -0.1044146
augmentation part -3.3572220 magnetization -0.1318081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
8.7901 8.7901 2.3662 1.3435 1.3435 1.1607 1.1607 0.0982 0.0816 0.9061
0.9061 0.5693 0.5693 0.6982 0.6059 0.4311 0.4311 0.3368
free energy = -0.387792443242E+03 energy without entropy= -0.387703641689E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.9793075E-04 (-0.2752511E-02)
number of electron 291.9999978 magnetization -0.1803499
augmentation part -3.3565294 magnetization 0.0079303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
9.9539 9.9539 2.3622 1.4061 1.4061 1.1438 1.1438 0.0982 0.9319 0.9319
0.0816 0.6984 0.6229 0.6229 0.5728 0.4219 0.4039 0.4039 0.3615
free energy = -0.387792345311E+03 energy without entropy= -0.387698200711E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1152435E-03 (-0.5371787E-03)
number of electron 291.9999978 magnetization -0.1077330
augmentation part -3.3556897 magnetization 0.1635838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
9.5009 9.5009 2.3591 1.4028 1.4028 1.1433 1.1433 0.9549 0.9549 0.0982
0.0816 0.7034 0.6638 0.6638 0.5505 0.4317 0.4252 0.4252 0.3578 0.2343
free energy = -0.387792460554E+03 energy without entropy= -0.387697314408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.3492420E-04 (-0.4636355E-03)
number of electron 291.9999978 magnetization 0.1556845
augmentation part -3.3556288 magnetization 0.3408048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
8.4857 3.4429 3.4429 2.4153 1.5633 1.5633 1.1677 1.1677 0.0982 1.0065
1.0065 0.0816 0.6382 0.6382 0.6635 0.5867 0.5867 0.4230 0.4230 0.3721
0.3721
free energy = -0.387792495479E+03 energy without entropy= -0.387698404527E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.4606989E-03 (-0.5055770E-02)
number of electron 291.9999978 magnetization 0.3842366
augmentation part -3.3556290 magnetization 0.2864025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
17.8990 2.8296 2.8296 2.4353 1.6092 1.6092 1.1625 1.1625 0.9889 0.9889
0.0982 0.0816 0.6706 0.6706 0.6680 0.4818 0.4818 0.5359 0.4341 0.4430
0.4430 0.3576
free energy = -0.387792034780E+03 energy without entropy= -0.387705478103E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1880069E-02 (-0.3460597E-02)
number of electron 291.9999978 magnetization 0.2283680
augmentation part -3.3554286 magnetization -0.0730639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
11.2632 2.4525 2.4525 2.4531 1.6103 1.6103 1.1843 1.1843 0.8320 1.0021
1.0021 0.0982 0.0816 0.7217 0.7217 0.5991 0.5991 0.6344 0.4884 0.4367
0.4367 0.4355 0.3574
free energy = -0.387790154711E+03 energy without entropy= -0.387712079396E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1794385E-02 (-0.1507840E-02)
number of electron 291.9999978 magnetization -0.0503812
augmentation part -3.3564356 magnetization -0.2124275
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
9.6669 9.6669 2.4575 1.6328 1.6328 1.0562 1.0562 1.1768 1.1768 0.0982
0.9861 0.9861 0.0816 0.7304 0.7304 0.6772 0.6772 0.5821 0.5821 0.4971
0.4354 0.4342 0.4342 0.3580
free energy = -0.387791949095E+03 energy without entropy= -0.387707939742E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1311894E-02 (-0.4852902E-02)
number of electron 291.9999978 magnetization -0.2689995
augmentation part -3.3565783 magnetization -0.1595697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7374
11.9486 11.9486 2.5253 1.7252 1.7252 0.9584 0.9584 1.1484 1.1484 0.9860
0.9860 0.0982 0.9113 0.9113 0.0816 0.5879 0.5879 0.6910 0.6706 0.6706
0.5001 0.4349 0.4364 0.4364 0.3581
free energy = -0.387793260990E+03 energy without entropy= -0.387700793526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.1395450E-02 (-0.3436843E-02)
number of electron 291.9999978 magnetization -0.3653598
augmentation part -3.3557109 magnetization -0.0306553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
12.9682 12.9682 2.5860 1.9168 1.9168 0.9074 0.9074 1.1501 1.1501 1.1258
1.1258 0.0982 0.0816 0.8346 0.8346 0.6206 0.6206 0.6596 0.6596 0.6529
0.6404 0.4429 0.4429 0.4231 0.4231 0.3574
free energy = -0.387794656440E+03 energy without entropy= -0.387699025547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.1196470E-02 (-0.6207164E-03)
number of electron 291.9999978 magnetization -0.3645269
augmentation part -3.3550855 magnetization 0.0741715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
12.9706 12.9706 2.5842 1.9239 1.9239 0.9063 0.9063 1.1503 1.1503 1.1351
1.1351 0.0982 0.8345 0.8345 0.0816 0.6167 0.6167 0.6579 0.6579 0.6415
0.6415 0.4382 0.4382 0.4200 0.4200 0.3572 0.0587
free energy = -0.387795852910E+03 energy without entropy= -0.387700145726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.9776814E-04 (-0.1274584E-04)
number of electron 291.9999978 magnetization -0.3655506
augmentation part -3.3549986 magnetization 0.0728957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
12.9756 12.9756 2.5865 1.9261 1.9261 0.9053 0.9053 1.1499 1.1499 1.1308
1.1308 0.0982 0.8368 0.8368 0.0816 0.6167 0.6167 0.6521 0.6521 0.6426
0.6426 0.4339 0.4339 0.4153 0.4153 0.3566 0.1629 0.2243
free energy = -0.387795950678E+03 energy without entropy= -0.387700250558E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4169178E-05 (-0.6467981E-06)
number of electron 291.9999978 magnetization -0.3655506
augmentation part -3.3549986 magnetization 0.0728957
free energy = -0.387795954847E+03 energy without entropy= -0.387700258435E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1259 2 -89.3973 3 -88.9657 4 -89.4255 5 -89.5311
6 -89.5483 7 -89.1726 8 -89.1021 9 -89.2302 10 -89.1244
11 -89.1073 12 -89.2479 13 -89.3445 14 -89.4962 15 -90.0227
16 -89.2181 17 -89.4571 18 -89.2367 19 -89.2893 20 -89.3964
21 -89.6440 22 -89.0314 23 -89.4847 24 -89.2868 25 -89.3523
26 -89.0810 27 -89.0614 28 -89.3755 29 -89.1308 30 -89.2573
31 -89.3670 32 -89.1921 33 -89.4166 34 -89.6132 35 -90.0132
36 -89.3837 37 -89.0148 38 -89.2349 39 -89.4987 40 -90.3986
41 -76.1694 42 -76.3097 43 -75.9145 44 -76.3284 45 -76.2918
46 -76.4449 47 -76.2769 48 -77.0393 49 -76.9238 50 -76.5799
51 -76.6374 52 -76.0918 53 -76.2093 54 -76.8474 55 -95.7944
56 -95.8382 57 -95.7439 58 -95.2006 59 -39.4791 60 -39.3179
61 -39.4089 62 -39.7880 63 -39.6905 64 -40.8801 65 -38.6648
66 -38.8886 67 -40.8922 68 -40.5316 69 -40.2126 70 -39.7404
71 -39.8374 72 -40.2332 73 -36.3445 74 -68.6455
E-fermi : -0.0826 XC(G=0): -5.4609 alpha+bet : -5.6561
Fermi energy: -0.0825791572
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5297 1.00000
2 -21.3094 1.00000
3 -21.1977 1.00000
4 -20.9663 1.00000
5 -20.7976 1.00000
6 -20.7253 1.00000
7 -20.6184 1.00000
8 -20.5326 1.00000
9 -20.4236 1.00000
10 -20.4199 1.00000
11 -20.3201 1.00000
12 -20.1898 1.00000
13 -19.9590 1.00000
14 -19.8045 1.00000
15 -16.8205 1.00000
16 -15.8711 1.00000
17 -15.6552 1.00000
18 -15.4586 1.00000
19 -14.9753 1.00000
20 -11.5715 1.00000
21 -11.0284 1.00000
22 -10.9074 1.00000
23 -10.6835 1.00000
24 -10.5750 1.00000
25 -10.3370 1.00000
26 -10.2353 1.00000
27 -10.1352 1.00000
28 -10.0539 1.00000
29 -9.7896 1.00000
30 -9.6716 1.00000
31 -9.6232 1.00000
32 -9.5293 1.00000
33 -9.4621 1.00000
34 -9.2853 1.00000
35 -9.1882 1.00000
36 -9.1490 1.00000
37 -9.0544 1.00000
38 -8.9814 1.00000
39 -8.9379 1.00000
40 -8.8869 1.00000
41 -8.6948 1.00000
42 -8.5918 1.00000
43 -8.4872 1.00000
44 -8.3978 1.00000
45 -8.1773 1.00000
46 -8.0093 1.00000
47 -7.9351 1.00000
48 -7.7257 1.00000
49 -7.6963 1.00000
50 -7.6000 1.00000
51 -7.4563 1.00000
52 -7.3321 1.00000
53 -7.2249 1.00000
54 -7.1153 1.00000
55 -7.0560 1.00000
56 -6.9552 1.00000
57 -6.8463 1.00000
58 -6.8132 1.00000
59 -6.6169 1.00000
60 -6.4544 1.00000
61 -6.3478 1.00000
62 -6.3229 1.00000
63 -6.2602 1.00000
64 -6.1836 1.00000
65 -6.0307 1.00000
66 -5.9051 1.00000
67 -5.7992 1.00000
68 -5.6957 1.00000
69 -5.6671 1.00000
70 -5.6210 1.00000
71 -5.4964 1.00000
72 -5.4218 1.00000
73 -5.3282 1.00000
74 -5.1905 1.00000
75 -5.0879 1.00000
76 -5.0700 1.00000
77 -5.0287 1.00000
78 -4.9680 1.00000
79 -4.9158 1.00000
80 -4.8459 1.00000
81 -4.7800 1.00000
82 -4.6021 1.00000
83 -4.4814 1.00000
84 -4.4168 1.00000
85 -4.3888 1.00000
86 -4.3672 1.00000
87 -4.2634 1.00000
88 -4.2332 1.00000
89 -4.2190 1.00000
90 -4.1393 1.00000
91 -4.1205 1.00000
92 -4.0257 1.00000
93 -3.9523 1.00000
94 -3.8917 1.00000
95 -3.8705 1.00000
96 -3.8478 1.00000
97 -3.7968 1.00000
98 -3.7117 1.00000
99 -3.6685 1.00000
100 -3.5802 1.00000
101 -3.5058 1.00000
102 -3.4342 1.00000
103 -3.3774 1.00000
104 -3.3461 1.00000
105 -3.2918 1.00000
106 -3.2087 1.00000
107 -3.1276 1.00000
108 -3.0950 1.00000
109 -3.0392 1.00000
110 -3.0051 1.00000
111 -2.9377 1.00000
112 -2.9017 1.00000
113 -2.8748 1.00000
114 -2.7677 1.00000
115 -2.7216 1.00000
116 -2.6297 1.00000
117 -2.5375 1.00000
118 -2.4616 1.00000
119 -2.3851 1.00000
120 -2.3058 1.00000
121 -2.2916 1.00000
122 -2.2088 1.00000
123 -2.1283 1.00000
124 -1.9938 1.00000
125 -1.9625 1.00000
126 -1.9036 1.00000
127 -1.8779 1.00000
128 -1.7828 1.00000
129 -1.7400 1.00000
130 -1.6658 1.00000
131 -1.6314 1.00000
132 -1.6041 1.00000
133 -1.4692 1.00000
134 -1.4538 1.00000
135 -1.4024 1.00000
136 -1.1975 1.00000
137 -1.1772 1.00000
138 -1.0810 1.00000
139 -0.9144 1.00000
140 -0.8404 1.00000
141 -0.8205 1.00000
142 -0.6059 1.00068
143 -0.4662 1.01032
144 -0.2087 0.93321
145 -0.0600 0.40502
146 -0.0370 0.31254
147 0.0260 0.10720
148 0.3873 -0.00221
149 0.4520 -0.00052
150 0.7528 -0.00000
151 1.1312 -0.00000
152 1.2838 -0.00000
153 1.3719 -0.00000
154 1.4812 -0.00000
155 1.5820 -0.00000
156 1.6148 -0.00000
157 1.6620 -0.00000
158 1.6966 -0.00000
159 1.8168 -0.00000
160 1.9411 -0.00000
161 2.0728 -0.00000
162 2.1626 -0.00000
163 2.1789 -0.00000
164 2.2589 -0.00000
165 2.2773 -0.00000
166 2.3168 -0.00000
167 2.6168 -0.00000
168 2.6601 -0.00000
169 2.7406 -0.00000
170 2.8681 -0.00000
171 2.9641 -0.00000
172 3.0342 -0.00000
173 3.1195 -0.00000
174 3.1551 -0.00000
175 3.1880 -0.00000
176 3.2755 -0.00000
177 3.2860 -0.00000
178 3.3884 -0.00000
179 3.4095 -0.00000
180 3.4982 -0.00000
181 3.5522 -0.00000
182 3.6580 -0.00000
183 3.7329 -0.00000
184 3.7571 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5288 1.00000
2 -21.3081 1.00000
3 -21.0710 1.00000
4 -20.9652 1.00000
5 -20.9532 1.00000
6 -20.7940 1.00000
7 -20.7264 1.00000
8 -20.4330 1.00000
9 -20.4179 1.00000
10 -20.3286 1.00000
11 -20.2243 1.00000
12 -20.1807 1.00000
13 -20.0519 1.00000
14 -19.8069 1.00000
15 -16.8183 1.00000
16 -15.8715 1.00000
17 -15.6498 1.00000
18 -15.4724 1.00000
19 -14.9708 1.00000
20 -11.3400 1.00000
21 -11.0008 1.00000
22 -10.8713 1.00000
23 -10.5789 1.00000
24 -10.4991 1.00000
25 -10.2884 1.00000
26 -10.2629 1.00000
27 -10.1472 1.00000
28 -10.0465 1.00000
29 -10.0169 1.00000
30 -9.8519 1.00000
31 -9.8168 1.00000
32 -9.6868 1.00000
33 -9.6294 1.00000
34 -9.5789 1.00000
35 -9.3158 1.00000
36 -9.2881 1.00000
37 -9.1179 1.00000
38 -8.9262 1.00000
39 -8.8879 1.00000
40 -8.8411 1.00000
41 -8.7266 1.00000
42 -8.6821 1.00000
43 -8.4817 1.00000
44 -8.4054 1.00000
45 -8.0462 1.00000
46 -8.0208 1.00000
47 -7.9438 1.00000
48 -7.8248 1.00000
49 -7.7224 1.00000
50 -7.6118 1.00000
51 -7.4938 1.00000
52 -7.4307 1.00000
53 -7.2788 1.00000
54 -7.1238 1.00000
55 -6.8518 1.00000
56 -6.8127 1.00000
57 -6.7038 1.00000
58 -6.4187 1.00000
59 -6.3272 1.00000
60 -6.2772 1.00000
61 -6.1853 1.00000
62 -6.0405 1.00000
63 -5.9348 1.00000
64 -5.7794 1.00000
65 -5.7352 1.00000
66 -5.7123 1.00000
67 -5.6564 1.00000
68 -5.5576 1.00000
69 -5.4392 1.00000
70 -5.4006 1.00000
71 -5.3038 1.00000
72 -5.2695 1.00000
73 -5.2099 1.00000
74 -5.0688 1.00000
75 -5.0612 1.00000
76 -4.9772 1.00000
77 -4.9342 1.00000
78 -4.8831 1.00000
79 -4.8280 1.00000
80 -4.7348 1.00000
81 -4.6819 1.00000
82 -4.6242 1.00000
83 -4.5650 1.00000
84 -4.5460 1.00000
85 -4.4901 1.00000
86 -4.4646 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30047.86320-35182.57654 29933.56206 53.58715 256.82965 -112.66192
Hartree 33477.31532-30206.06404 33112.49009 46.05796 169.39162 -77.97547
E(xc) -1102.29000 -1101.98764 -1101.13662 0.09126 0.03078 -0.24367
Local -67500.20699 61427.82891-66988.31411 -97.55846 -413.33649 191.16644
n-local 1467.69095 1464.13960 1462.67082 0.06328 4.63948 3.49832
augment -216.89724 -214.65767 -216.25781 1.08608 -1.77896 -0.97768
Kinetic 3719.65682 3685.69362 3683.66100 -3.50209 -17.99673 -4.11681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.7001577 -11.0556645 3.2435458 -0.1748156 -2.2206257 -1.3107846
in kB 7.3891649 -8.4217320 2.4707943 -0.1331671 -1.6915776 -0.9984996
external PRESSURE = 0.4794091 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.127E+03 0.386E+02 0.350E+02 0.128E-12 0.455E-12 -.114E-12 -.128E+03 -.351E+02 -.350E+02 0.133E+00 -.342E+01 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.14979 11.67409 0.78001 0.022792 0.036442 0.080484
0.08169 13.66481 4.67068 0.003413 0.058267 0.027860
2.09808 11.66364 2.05703 0.112248 0.064985 -0.061743
2.01688 13.61977 3.31334 0.004465 0.118491 -0.018143
0.00000 6.00516 4.68704 -0.251640 -0.121922 1.019238
1.91578 6.00516 3.44091 0.225194 -0.576861 -1.051940
0.00000 7.85188 0.68394 -0.017739 -0.189166 -0.705682
1.91578 7.85188 2.02538 -0.171775 0.489850 0.036618
0.00000 9.78944 4.73287 0.037489 -0.098704 0.285651
1.91578 9.78944 3.39507 0.208257 -0.346075 -0.017516
0.03957 11.74833 6.05054 -0.017403 0.003731 0.059584
0.09487 13.68680 10.36812 -0.047517 0.064098 0.037237
1.92805 11.82776 7.51289 0.016736 0.003793 -0.057783
1.81997 13.89521 8.80665 -0.015990 -0.018084 -0.003535
1.91578 6.00516 8.85954 -0.497867 0.444898 0.108372
0.00000 7.85188 6.10257 0.029282 0.317291 -0.352121
1.91578 7.85188 7.44401 0.088532 -0.012559 -0.235823
0.00000 9.78944 10.15150 0.382768 -0.403060 0.580579
1.91578 9.78944 8.81370 0.081199 0.250686 -0.353875
3.99732 11.84509 0.47227 -0.079917 0.007715 0.117008
3.89663 13.77022 4.74267 0.029704 -0.166704 -0.100392
5.78460 11.70150 2.11069 0.002003 0.049602 -0.086664
5.79181 13.66945 3.34084 0.034799 0.078024 -0.048395
3.83155 6.00516 4.68704 -0.031634 0.662066 1.447290
5.74733 6.00516 3.44091 -0.036540 -0.512082 -1.197718
3.83155 7.85188 0.68394 -0.020934 0.597598 -0.297874
5.74733 7.85188 2.02538 0.123959 0.462698 -0.014782
3.83155 9.78944 4.73287 -0.000563 -0.260610 0.440894
5.74733 9.78944 3.39507 -0.124209 -0.310620 0.051724
3.84934 11.77872 6.09509 0.030638 0.043949 0.056449
3.71959 14.00633 10.18264 -0.015963 0.067472 0.032299
5.80031 11.81254 7.44577 -0.023927 0.026394 -0.002089
5.77390 13.61663 9.10628 -0.017146 -0.120331 0.019000
3.83155 6.00516 10.10567 -0.010531 -0.931892 1.424317
5.74733 6.00516 8.85954 0.760256 0.500157 -0.521998
5.74733 7.85188 7.44401 -0.143108 0.018019 0.077369
3.83155 9.78944 10.15150 -0.506532 -0.352326 0.459079
5.74733 9.78944 8.81370 -0.161211 -0.151932 -1.180519
0.63214 16.61921 8.68228 0.076872 -0.030727 -0.079154
3.63126 16.82809 5.19082 0.066154 -0.227070 0.261721
1.42232 15.25650 7.86696 0.053399 0.061775 0.076227
3.95982 15.22668 5.54430 -0.164952 0.412553 -0.024153
0.15923 15.06690 5.54360 -0.198954 0.024353 -0.294005
2.04430 14.99551 2.32207 0.011184 0.034184 0.152540
0.16040 14.97440 0.63131 0.070887 -0.004480 -0.146968
5.82798 14.96037 2.24593 0.095734 -0.077682 0.172970
3.83809 15.28449 0.43170 0.206914 0.036527 -0.255499
5.39231 12.02066 10.11299 0.079777 0.085410 -0.024454
7.54144 4.65308 5.74392 0.055305 -0.647547 -0.235219
1.88195 4.64158 2.39230 -0.169749 -0.078213 -0.065975
1.37449 4.48715 8.58242 -0.032512 -0.011313 -0.004756
5.95650 4.62032 2.48841 -0.033975 -0.008723 -0.026492
3.91043 4.67705 0.32474 -0.003173 -0.009869 0.014374
6.26882 4.57830 8.16526 -0.014162 -0.002708 0.029769
4.98256 17.57077 3.87418 0.207061 0.048844 -0.165594
6.03411 15.64018 8.13598 -0.023356 0.112465 -0.083756
3.80937 17.87949 6.91077 0.000258 0.063024 0.110726
0.36602 18.03638 7.11713 -0.037136 -0.077723 0.114576
0.62452 15.08076 6.42092 0.107237 -0.065952 0.212332
1.24898 15.07206 1.67900 -0.012239 -0.116466 -0.113590
7.01106 15.06000 1.23235 -0.120025 -0.023171 0.031691
5.04752 15.12235 1.64262 -0.118562 0.014447 -0.109965
3.11381 15.33115 1.11701 -0.165662 -0.061376 0.130834
6.19216 11.43930 10.26693 -0.067665 0.010232 0.019965
1.29763 16.60065 4.98472 -0.110861 0.317998 -0.109497
2.07252 16.65879 3.50774 -0.135436 0.179724 -0.113554
7.62800 3.76601 5.31766 -0.055881 0.566974 0.274171
0.97637 4.37699 2.11603 0.183833 0.044032 0.060838
0.40765 4.35808 8.40511 0.039182 0.008754 0.012660
5.31906 4.51374 1.73859 0.026579 0.007166 0.029764
3.13904 4.57528 0.93975 0.008994 0.002130 -0.009655
6.55046 4.62130 7.20555 0.009627 0.012417 -0.020477
2.12868 19.48253 4.42584 -0.052064 -0.545195 0.009856
2.08352 17.02590 4.46709 0.215778 0.151902 0.115293
-----------------------------------------------------------------------------------
total drift: 0.002097 0.033490 -0.005207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.7959548472 eV
energy without entropy= -387.7002584352 energy(sigma->0) = -387.76405604
d Force = 0.1550682E-01[ 0.145E-02, 0.296E-01] d Energy = 0.1939669E-01-0.389E-02
d Force = 0.5802093E+01[ 0.575E+01, 0.585E+01] d Ewald = 0.5801670E+01 0.422E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1544755E-01 (-0.3365421E+00)
number of electron 291.9999996 magnetization -0.3692107
augmentation part -3.3539540 magnetization 0.0563496
free energy = -0.387811398226E+03 energy without entropy= -0.387715571366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.1613646E-01 (-0.1644778E-01)
number of electron 291.9999997 magnetization -0.3750348
augmentation part -3.3451400 magnetization 0.1399689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
0.5663
free energy = -0.387827534689E+03 energy without entropy= -0.387732718003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.4237126E-01 (-0.3128897E-01)
number of electron 291.9999995 magnetization -0.3782338
augmentation part -3.3814623 magnetization -0.0290058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4489
0.8064 0.0914
free energy = -0.387869905954E+03 energy without entropy= -0.387819788899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.4751040E-01 (-0.1200183E-01)
number of electron 291.9999996 magnetization -0.3855044
augmentation part -3.3538673 magnetization 0.1824263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
0.7899 0.1203 0.0914
free energy = -0.387822395552E+03 energy without entropy= -0.387728243189E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.7956562E-02 (-0.9687483E-03)
number of electron 291.9999996 magnetization -0.3916939
augmentation part -3.3530779 magnetization 0.4558984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
0.9823 0.9823 0.0913 0.0978
free energy = -0.387830352115E+03 energy without entropy= -0.387742633675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.6567762E-02 (-0.1423200E-02)
number of electron 291.9999996 magnetization -0.4055422
augmentation part -3.3530307 magnetization 0.1681812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.3075 1.3075 0.5764 0.0914 0.0984
free energy = -0.387823784353E+03 energy without entropy= -0.387729790841E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1000506E-02 (-0.1684521E-03)
number of electron 291.9999996 magnetization -0.4213982
augmentation part -3.3530634 magnetization 0.1738446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
1.6992 1.0345 0.7646 0.7646 0.0914 0.0983
free energy = -0.387824784859E+03 energy without entropy= -0.387731059178E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1763287E-03 (-0.8582599E-04)
number of electron 291.9999996 magnetization -0.4366242
augmentation part -3.3534532 magnetization 0.1957796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
2.1379 1.0180 1.0180 0.7751 0.0914 0.5007 0.0984
free energy = -0.387824608530E+03 energy without entropy= -0.387732057951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.2441263E-03 (-0.6478005E-04)
number of electron 291.9999996 magnetization -0.4402963
augmentation part -3.3532714 magnetization 0.2266617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
2.2473 1.0615 1.0615 0.8305 0.0914 0.0984 0.5225 0.4048
free energy = -0.387824364404E+03 energy without entropy= -0.387732086278E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.5573368E-04 (-0.6491610E-05)
number of electron 291.9999996 magnetization -0.4308687
augmentation part -3.3532757 magnetization 0.2420454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
2.2621 1.0452 1.0452 0.8569 0.4579 0.0914 0.0984 0.5297 0.3820
free energy = -0.387824308670E+03 energy without entropy= -0.387732223953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1231372E-03 (-0.1123709E-04)
number of electron 291.9999996 magnetization -0.3920316
augmentation part -3.3532206 magnetization 0.2650849
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
2.2665 1.0428 1.0428 0.8591 0.5123 0.3848 0.0914 0.0984 0.3943 0.3943
free energy = -0.387824431807E+03 energy without entropy= -0.387731879811E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.2812944E-03 (-0.1706789E-03)
number of electron 291.9999996 magnetization -0.2951870
augmentation part -3.3533567 magnetization 0.2947885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
2.7111 2.2807 1.0675 1.0675 0.8401 0.0984 0.0914 0.5833 0.5833 0.4441
0.4441
free energy = -0.387824713102E+03 energy without entropy= -0.387730919308E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2408595E-03 (-0.1088274E-02)
number of electron 291.9999996 magnetization -0.2217288
augmentation part -3.3534543 magnetization 0.2092971
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
10.3145 2.4068 1.3423 1.3423 0.9181 0.9181 0.0984 0.0914 0.8210 0.6382
0.4252 0.4252
free energy = -0.387824472242E+03 energy without entropy= -0.387728998824E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.9451572E-03 (-0.5068284E-03)
number of electron 291.9999996 magnetization -0.1050146
augmentation part -3.3540914 magnetization 0.2203548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
15.0486 2.4462 1.4663 1.4663 0.9339 0.9339 0.0984 0.0914 0.8345 0.6430
0.5045 0.4179 0.4179
free energy = -0.387823527085E+03 energy without entropy= -0.387728740198E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2163606E-02 (-0.1324453E-02)
number of electron 291.9999996 magnetization -0.0443880
augmentation part -3.3539170 magnetization 0.1165053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
16.9693 2.4946 1.5172 1.5172 0.9364 0.9364 0.0984 0.8221 0.0914 0.6127
0.4290 0.4290 0.4639 0.4639
free energy = -0.387821363479E+03 energy without entropy= -0.387727926083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.8897845E-03 (-0.2972396E-03)
number of electron 291.9999996 magnetization -0.0207275
augmentation part -3.3541036 magnetization 0.0696529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
14.9330 2.4786 1.5005 1.5005 0.9125 0.9344 0.9344 0.0984 0.0914 0.8071
0.6000 0.5579 0.5579 0.4233 0.4233
free energy = -0.387820473695E+03 energy without entropy= -0.387728557017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.3220498E-03 (-0.4094428E-04)
number of electron 291.9999996 magnetization 0.0020016
augmentation part -3.3542530 magnetization 0.0646935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
15.2187 2.4767 1.5006 1.5006 0.9363 0.9363 0.8086 0.0984 0.0914 0.5718
0.5718 0.5710 0.4229 0.4229 0.4526 0.4526
free energy = -0.387820151645E+03 energy without entropy= -0.387728865609E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.2426210E-03 (-0.3107794E-04)
number of electron 291.9999996 magnetization -0.0403000
augmentation part -3.3542600 magnetization 0.0001593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
8.5527 8.5527 2.4418 1.5138 1.5138 0.9638 0.9638 0.0984 0.0914 0.8332
0.6747 0.6747 0.6104 0.6104 0.4225 0.4225 0.4768
free energy = -0.387819909024E+03 energy without entropy= -0.387729201651E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.4428759E-03 (-0.1068931E-03)
number of electron 291.9999996 magnetization -0.0261734
augmentation part -3.3542349 magnetization 0.0566895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
8.9939 8.9939 2.4270 1.5125 1.5125 0.9557 0.9557 0.0984 0.0914 0.8276
0.6223 0.6223 0.6256 0.6256 0.4881 0.4241 0.4241 0.2689
free energy = -0.387820351900E+03 energy without entropy= -0.387728563918E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1690607E-03 (-0.1298575E-04)
number of electron 291.9999996 magnetization -0.0157643
augmentation part -3.3541769 magnetization 0.0522323
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6924
8.9525 8.9525 2.3729 1.4282 1.4282 1.0201 1.0201 0.9795 0.9795 0.0984
0.0914 0.8127 0.7139 0.7139 0.6395 0.6395 0.4215 0.4215 0.4705
free energy = -0.387820182839E+03 energy without entropy= -0.387728741423E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.9922238E-04 (-0.1785624E-04)
number of electron 291.9999996 magnetization -0.1628583
augmentation part -3.3540382 magnetization -0.1109136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
11.1739 11.1739 2.3362 1.4278 1.4278 1.3932 1.3932 1.0558 1.0558 0.0984
0.0914 0.7737 0.7737 0.7993 0.6913 0.6913 0.4210 0.4210 0.5165 0.4916
free energy = -0.387820083617E+03 energy without entropy= -0.387728883275E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1961943E-02 (-0.1119951E-02)
number of electron 291.9999996 magnetization -0.5532235
augmentation part -3.3537998 magnetization -0.3512139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2121
14.7658 14.7658 2.3900 1.3451 1.3451 1.5214 1.5214 1.0388 1.0388 0.0984
0.0914 0.8532 0.8532 0.7432 0.7432 0.7361 0.7361 0.4212 0.4212 0.5486
0.4766
free energy = -0.387822045559E+03 energy without entropy= -0.387727751214E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2598960E-02 (-0.1010036E-01)
number of electron 291.9999996 magnetization -0.3045144
augmentation part -3.3521163 magnetization 0.3070391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
12.6802 12.6802 2.3725 1.4181 1.4181 1.5238 1.5238 1.0552 1.0552 0.0984
0.0914 0.8375 0.8375 0.7632 0.7632 0.7409 0.7409 0.4212 0.4212 0.5352
0.4804 0.3152
free energy = -0.387824644519E+03 energy without entropy= -0.387730810163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1319231E-02 (-0.3872237E-02)
number of electron 291.9999996 magnetization -0.3057247
augmentation part -3.3523047 magnetization 0.0419136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
12.8035 12.8035 2.3788 1.3540 1.3540 1.5282 1.5282 1.0599 1.0599 0.5812
0.0984 0.0914 0.8509 0.8509 0.7635 0.7635 0.7433 0.7433 0.4212 0.4212
0.5374 0.4785 0.2325
free energy = -0.387823325288E+03 energy without entropy= -0.387727478957E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.3318436E-04 (-0.6061352E-04)
number of electron 291.9999996 magnetization -0.0799295
augmentation part -3.3525588 magnetization 0.2680070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
8.7700 5.4169 5.4169 2.4421 1.2583 1.2583 1.4917 1.4917 1.0323 1.0323
1.0014 1.0014 0.0984 0.0914 0.7929 0.7929 0.6660 0.6660 0.5873 0.5873
0.4211 0.4211 0.5590 0.4814
free energy = -0.387823358472E+03 energy without entropy= -0.387727455001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1694848E-02 (-0.3173024E-02)
number of electron 291.9999996 magnetization 0.2209075
augmentation part -3.3525697 magnetization 0.3226451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0631
25.5230 3.5428 3.5428 2.4624 1.2253 1.2253 1.5480 1.5480 1.0495 1.0495
0.0984 1.0194 1.0194 0.0914 0.7315 0.7315 0.8134 0.8134 0.6374 0.6374
0.5823 0.4212 0.4212 0.4742 0.3684
free energy = -0.387821663624E+03 energy without entropy= -0.387728535789E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2800672E-02 (-0.4787613E-02)
number of electron 291.9999996 magnetization 0.1371266
augmentation part -3.3524517 magnetization -0.0484509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
21.2186 3.6284 3.6284 2.4946 1.1766 1.1766 1.5143 1.5143 1.0690 1.0690
1.0845 1.0845 0.0984 0.4120 0.0914 0.7336 0.7336 0.8118 0.8118 0.6370
0.6370 0.5756 0.4211 0.4211 0.4695 0.4216
free energy = -0.387818862951E+03 energy without entropy= -0.387734687826E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.1059558E-02 (-0.4801473E-03)
number of electron 291.9999996 magnetization -0.0178165
augmentation part -3.3532645 magnetization -0.1264536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
12.4761 6.1851 2.5344 1.9119 1.9119 1.1440 1.1440 1.5197 1.5197 1.1145
1.1145 1.0965 1.0965 0.0984 0.0914 0.7291 0.7291 0.8138 0.8138 0.6455
0.5927 0.5927 0.4209 0.4209 0.4516 0.4346 0.4346
free energy = -0.387819922510E+03 energy without entropy= -0.387732792078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1523949E-02 (-0.1290792E-02)
number of electron 291.9999996 magnetization -0.1883807
augmentation part -3.3534417 magnetization -0.1424382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
13.7891 13.7891 2.5852 1.5450 1.5450 1.5553 1.5553 1.0893 1.0893 1.1916
1.1916 1.0877 1.0877 0.0984 0.0914 0.7675 0.7675 0.8010 0.8010 0.6319
0.6319 0.6240 0.6240 0.5505 0.4212 0.4212 0.4797 0.4078
free energy = -0.387821446459E+03 energy without entropy= -0.387729649990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1402443E-02 (-0.1681866E-02)
number of electron 291.9999996 magnetization -0.3466756
augmentation part -3.3529972 magnetization -0.1238967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
16.2455 16.2455 2.6616 1.4702 1.4702 1.6757 1.6757 1.0514 1.0514 1.2996
1.2996 0.0984 1.0066 1.0066 0.0914 0.9372 0.8382 0.8382 0.6431 0.6431
0.7420 0.7420 0.6259 0.5701 0.4210 0.4210 0.4715 0.4418 0.4418
free energy = -0.387822848901E+03 energy without entropy= -0.387727715474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1272858E-02 (-0.1597597E-02)
number of electron 291.9999996 magnetization -0.3286376
augmentation part -3.3522362 magnetization 0.0623560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
16.5141 16.5141 2.6671 1.4673 1.4673 1.6732 1.6732 1.0476 1.0476 1.3026
1.3026 1.0018 1.0018 0.0984 0.9409 0.8393 0.8393 0.0914 0.6358 0.6358
0.7431 0.7431 0.6293 0.5660 0.4742 0.4210 0.4210 0.4362 0.4362 0.0971
free energy = -0.387824121760E+03 energy without entropy= -0.387727947697E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.1016877E-03 (-0.5745903E-04)
number of electron 291.9999996 magnetization -0.2342535
augmentation part -3.3519548 magnetization 0.1376982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
15.2594 15.2594 2.6475 1.4720 1.4720 1.6688 1.6688 1.0814 1.0814 0.6021
1.1759 1.1759 1.0491 1.0491 0.0984 1.0185 0.0914 0.8360 0.8360 0.6461
0.6461 0.7323 0.7323 0.6517 0.5701 0.4211 0.4211 0.4692 0.4617 0.4617
0.2317
free energy = -0.387824020072E+03 energy without entropy= -0.387727853883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.7329060E-03 (-0.5168531E-03)
number of electron 291.9999996 magnetization -0.0428512
augmentation part -3.3522915 magnetization 0.2304259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
8.5167 7.9513 7.9513 2.6201 1.3227 1.3227 1.6658 1.6658 1.1096 1.1096
1.1239 1.1239 1.0541 1.0541 0.0984 1.0494 0.0914 0.8143 0.8143 0.6637
0.6637 0.7435 0.7435 0.6020 0.5652 0.5134 0.5134 0.4211 0.4211 0.4786
0.4148 0.2236
free energy = -0.387823287166E+03 energy without entropy= -0.387727680269E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1346230E-02 (-0.2157697E-02)
number of electron 291.9999996 magnetization 0.0883558
augmentation part -3.3528265 magnetization 0.1653723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
23.6666 6.6275 6.6275 2.6040 1.2812 1.2812 1.6618 1.6618 1.1115 1.1115
1.1263 1.1263 1.0213 1.0213 0.0984 0.0914 0.9712 0.8566 0.8566 0.7096
0.7096 0.7539 0.7539 0.6234 0.6234 0.6286 0.5942 0.4211 0.4211 0.4835
0.4835 0.4291 0.2276
free energy = -0.387821940936E+03 energy without entropy= -0.387729513273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.8438692E-03 (-0.1057448E-02)
number of electron 291.9999996 magnetization 0.1318731
augmentation part -3.3533871 magnetization 0.0823844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
26.5689 6.8611 6.8611 2.5884 1.2732 1.2732 1.6541 1.6541 1.1119 1.1119
1.1418 1.1418 1.0191 1.0191 0.0984 0.0914 0.8892 0.8892 0.8954 0.6960
0.6960 0.7706 0.7706 0.6191 0.6191 0.6134 0.6061 0.4211 0.4211 0.4773
0.4773 0.4250 0.3526 0.2243
free energy = -0.387821097067E+03 energy without entropy= -0.387732246230E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2982430E-03 (-0.1354483E-03)
number of electron 291.9999996 magnetization 0.1316728
augmentation part -3.3537657 magnetization 0.0401070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
24.9991 6.7020 6.7020 2.5929 1.2697 1.2697 1.6388 1.6388 1.1149 1.1149
1.0217 1.0217 1.1192 1.1192 0.4086 0.0984 0.0914 0.9033 0.9033 0.8882
0.6945 0.6945 0.7754 0.7754 0.6624 0.6624 0.6118 0.6118 0.4211 0.4211
0.4763 0.4763 0.4387 0.4387 0.2265
free energy = -0.387820798824E+03 energy without entropy= -0.387733363630E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.4687823E-05 (-0.2312249E-05)
number of electron 291.9999996 magnetization 0.1316728
augmentation part -3.3537657 magnetization 0.0401070
free energy = -0.387820803512E+03 energy without entropy= -0.387733361460E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1279 2 -89.3896 3 -88.9681 4 -89.4294 5 -89.5336
6 -89.5379 7 -89.2056 8 -89.1079 9 -89.2339 10 -89.1277
11 -89.1086 12 -89.2477 13 -89.3504 14 -89.5054 15 -90.0275
16 -89.2285 17 -89.4746 18 -89.2522 19 -89.2977 20 -89.3972
21 -89.6517 22 -89.0303 23 -89.4831 24 -89.2581 25 -89.3386
26 -89.0867 27 -89.0658 28 -89.3644 29 -89.1346 30 -89.2613
31 -89.3626 32 -89.1931 33 -89.4105 34 -89.6149 35 -90.0138
36 -89.4041 37 -89.0195 38 -89.2423 39 -89.5170 40 -90.4037
41 -76.2077 42 -76.2936 43 -75.9114 44 -76.3439 45 -76.3067
46 -76.4543 47 -76.2885 48 -77.0500 49 -76.9068 50 -76.5614
51 -76.6448 52 -76.0630 53 -76.2036 54 -76.8401 55 -95.7780
56 -95.8267 57 -95.7195 58 -95.1757 59 -39.4264 60 -39.3231
61 -39.3990 62 -39.7557 63 -39.6413 64 -40.8912 65 -38.7345
66 -38.9479 67 -41.0280 68 -40.5651 69 -40.2172 70 -39.7363
71 -39.8335 72 -40.2207 73 -36.3596 74 -68.6914
E-fermi : -0.0855 XC(G=0): -5.4888 alpha+bet : -5.6561
Fermi energy: -0.0854851453
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5425 1.00000
2 -21.3198 1.00000
3 -21.2059 1.00000
4 -20.9911 1.00000
5 -20.8023 1.00000
6 -20.7270 1.00000
7 -20.6260 1.00000
8 -20.5355 1.00000
9 -20.4247 1.00000
10 -20.4154 1.00000
11 -20.2976 1.00000
12 -20.1804 1.00000
13 -19.9697 1.00000
14 -19.8382 1.00000
15 -16.8538 1.00000
16 -15.8496 1.00000
17 -15.6422 1.00000
18 -15.4306 1.00000
19 -14.9396 1.00000
20 -11.5799 1.00000
21 -11.0310 1.00000
22 -10.9132 1.00000
23 -10.6893 1.00000
24 -10.5830 1.00000
25 -10.3367 1.00000
26 -10.2379 1.00000
27 -10.1469 1.00000
28 -10.0569 1.00000
29 -9.7924 1.00000
30 -9.6706 1.00000
31 -9.6214 1.00000
32 -9.5371 1.00000
33 -9.4646 1.00000
34 -9.2921 1.00000
35 -9.2015 1.00000
36 -9.1585 1.00000
37 -9.0570 1.00000
38 -8.9848 1.00000
39 -8.9458 1.00000
40 -8.8878 1.00000
41 -8.6971 1.00000
42 -8.6027 1.00000
43 -8.5017 1.00000
44 -8.4045 1.00000
45 -8.1820 1.00000
46 -8.0197 1.00000
47 -7.9444 1.00000
48 -7.7402 1.00000
49 -7.7119 1.00000
50 -7.6262 1.00000
51 -7.4702 1.00000
52 -7.3495 1.00000
53 -7.2276 1.00000
54 -7.1196 1.00000
55 -7.0661 1.00000
56 -6.9605 1.00000
57 -6.8513 1.00000
58 -6.8271 1.00000
59 -6.6205 1.00000
60 -6.4621 1.00000
61 -6.3562 1.00000
62 -6.3361 1.00000
63 -6.2691 1.00000
64 -6.1904 1.00000
65 -6.0385 1.00000
66 -5.9077 1.00000
67 -5.8024 1.00000
68 -5.7015 1.00000
69 -5.6711 1.00000
70 -5.6168 1.00000
71 -5.4994 1.00000
72 -5.4299 1.00000
73 -5.3243 1.00000
74 -5.1919 1.00000
75 -5.0890 1.00000
76 -5.0721 1.00000
77 -5.0322 1.00000
78 -4.9657 1.00000
79 -4.9169 1.00000
80 -4.8491 1.00000
81 -4.7740 1.00000
82 -4.6039 1.00000
83 -4.4834 1.00000
84 -4.4201 1.00000
85 -4.3904 1.00000
86 -4.3668 1.00000
87 -4.2655 1.00000
88 -4.2408 1.00000
89 -4.2211 1.00000
90 -4.1404 1.00000
91 -4.1198 1.00000
92 -4.0252 1.00000
93 -3.9612 1.00000
94 -3.9022 1.00000
95 -3.8727 1.00000
96 -3.8469 1.00000
97 -3.7993 1.00000
98 -3.7147 1.00000
99 -3.6770 1.00000
100 -3.5710 1.00000
101 -3.5058 1.00000
102 -3.4366 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.667 37.215 -0.005 0.002 -0.000 -0.010 0.004 -0.001
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0.003 0.004 0.001 7.988 0.001 0.002 14.904 0.002
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pseudopotential strength for first ion, spin component: 2
19.110 26.665 -0.004 0.001 -0.000 -0.007 0.003 -0.001
26.665 37.213 -0.006 0.002 -0.000 -0.010 0.004 -0.001
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0.003 0.004 0.001 7.987 0.001 0.002 14.903 0.002
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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-0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.001 0.000 -0.002 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30037.05560-35174.96429 29921.89670 48.37953 253.01646 -109.35396
Hartree 33461.68046-30193.20710 33096.94963 43.77918 166.38131 -75.83505
E(xc) -1102.29796 -1101.99791 -1101.13176 0.08586 0.02692 -0.23800
Local -67473.44923 61407.65282-66961.29878 -90.31436 -406.18940 185.92172
n-local 1467.85773 1463.62564 1462.47029 -0.11662 4.51541 3.51753
augment -216.95145 -214.65372 -216.27076 1.09626 -1.76609 -0.97706
Kinetic 3719.01491 3686.21362 3683.46197 -3.19125 -17.86824 -4.33939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.4781651 -10.7628263 2.6454015 -0.2813976 -1.8836321 -1.3042222
in kB 7.2200605 -8.1986603 2.0151536 -0.2143567 -1.4348703 -0.9935007
external PRESSURE = 0.3455179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.327E+02 0.461E+02 -.200E+02 0.328E+02 -.444E+02 0.195E+02 -.841E-01 -.149E+01 0.696E+00 -.294E-02 -.178E+00 -.230E-01
0.145E+02 -.328E+02 0.326E+02 -.138E+02 0.335E+02 -.328E+02 -.690E+00 -.547E+00 0.211E+00 -.878E-02 -.146E+00 0.361E-02
-.627E+01 0.446E+02 -.101E+02 0.635E+01 -.438E+02 0.102E+02 0.323E-01 -.485E+00 -.825E-01 -.198E-01 -.160E+00 -.603E-02
0.157E+00 -.357E+02 -.450E+02 -.680E+00 0.341E+02 0.468E+02 0.514E+00 0.178E+01 -.182E+01 -.590E-04 -.147E+00 -.207E-01
-.127E+02 0.238E+03 0.212E+02 0.121E+02 -.236E+03 -.240E+02 0.310E+00 -.242E+01 0.387E+01 -.171E-02 0.732E-01 0.247E-03
-.197E+02 0.248E+03 -.623E+02 0.197E+02 -.246E+03 0.635E+02 0.373E+00 -.258E+01 -.216E+01 -.821E-01 0.757E-01 -.866E-01
-.250E+01 0.241E+03 0.230E+02 0.253E+01 -.239E+03 -.218E+02 -.542E-01 -.177E+01 -.179E+01 0.713E-02 -.733E-01 -.774E-01
0.311E+01 0.198E+03 -.144E+01 -.357E+01 -.199E+03 0.235E+01 0.391E+00 0.113E+01 -.757E+00 -.976E-01 0.180E-02 -.107E+00
-.133E+01 0.124E+03 -.129E+02 0.128E+01 -.124E+03 0.125E+02 0.898E-01 -.149E+00 0.738E+00 -.747E-03 -.941E-01 -.873E-02
-.376E+01 0.129E+03 -.175E+02 0.421E+01 -.128E+03 0.173E+02 -.232E+00 -.896E+00 0.168E+00 -.783E-02 -.947E-01 -.274E-01
-.201E+01 0.382E+02 0.121E+01 0.137E+01 -.373E+02 -.146E+01 0.622E+00 -.765E+00 0.253E+00 -.480E-03 -.146E+00 0.134E-01
-.221E+02 -.906E+02 0.488E+02 0.211E+02 0.888E+02 -.514E+02 0.988E+00 0.191E+01 0.250E+01 0.301E-03 -.134E+00 -.225E-02
-.633E+01 0.272E+02 0.669E+01 0.638E+01 -.274E+02 -.764E+01 -.404E-01 0.364E+00 0.902E+00 -.615E-02 -.146E+00 0.173E-01
-.376E+02 -.814E+02 -.221E+02 0.375E+02 0.807E+02 0.267E+02 0.426E-01 0.764E+00 -.451E+01 -.653E-02 -.130E+00 0.132E-01
-.223E+02 0.220E+03 -.171E+01 0.237E+02 -.219E+03 0.273E+01 -.180E+01 -.494E+00 -.101E+01 -.532E-01 0.102E+00 0.744E-01
-.365E+01 0.192E+03 -.460E+01 0.373E+01 -.192E+03 0.416E+01 -.476E-01 0.997E+00 0.193E-01 0.389E-03 -.142E-03 0.589E-01
-.367E+02 0.207E+03 0.271E+02 0.352E+02 -.208E+03 -.266E+02 0.154E+01 0.765E+00 -.699E+00 -.213E-01 -.151E-01 0.561E-01
-.222E+02 0.152E+03 0.710E+01 0.224E+02 -.152E+03 -.725E+01 0.238E+00 -.240E-01 0.671E+00 0.140E-02 -.182E+00 0.453E-01
-.184E+01 0.132E+03 0.234E+02 0.207E+01 -.132E+03 -.223E+02 -.994E-01 0.480E+00 -.149E+01 -.321E-01 -.134E+00 0.232E-01
0.748E+02 0.281E+02 -.522E+02 -.769E+02 -.281E+02 0.527E+02 0.203E+01 0.147E+00 -.375E+00 0.241E-02 -.140E+00 -.125E-01
-.580E+01 -.316E+02 0.788E+01 0.592E+01 0.306E+02 -.113E+02 -.107E+00 0.115E+01 0.342E+01 0.859E-02 -.145E+00 0.458E-02
0.143E+00 0.435E+02 -.401E+02 -.614E+00 -.426E+02 0.407E+02 0.455E+00 -.676E+00 -.628E+00 0.169E-01 -.159E+00 -.564E-02
-.129E+01 -.602E+02 -.607E+02 0.883E+00 0.579E+02 0.623E+02 0.481E+00 0.242E+01 -.167E+01 0.117E-02 -.135E+00 -.170E-01
0.492E+01 0.304E+03 -.673E+02 -.451E+01 -.306E+03 0.685E+02 -.442E+00 0.265E+01 0.270E+00 0.448E-02 0.679E-01 0.288E-01
0.272E+02 0.240E+03 -.563E+02 -.270E+02 -.240E+03 0.566E+02 -.361E+00 -.148E+01 -.138E+01 0.798E-01 0.718E-01 -.835E-01
0.281E+01 0.199E+03 0.622E+00 -.273E+01 -.200E+03 -.127E+01 -.956E-01 0.948E+00 0.384E+00 -.444E-02 -.245E-01 -.418E-01
-.298E+01 0.202E+03 -.259E+01 0.339E+01 -.202E+03 0.353E+01 -.383E+00 0.138E+01 -.847E+00 0.962E-01 0.353E-02 -.102E+00
0.127E+01 0.151E+03 -.350E+02 -.143E+01 -.149E+03 0.327E+02 0.169E+00 -.163E+01 0.278E+01 -.220E-02 -.627E-01 0.825E-03
0.564E+01 0.131E+03 -.207E+02 -.590E+01 -.130E+03 0.206E+02 0.121E+00 -.102E+01 0.191E+00 0.119E-01 -.921E-01 -.274E-01
0.268E+01 0.359E+02 0.221E+01 -.236E+01 -.353E+02 -.185E+01 -.290E+00 -.500E+00 -.334E+00 0.378E-03 -.155E+00 0.297E-02
0.322E+02 -.150E+03 0.664E+02 -.306E+02 0.147E+03 -.679E+02 -.155E+01 0.262E+01 0.143E+01 -.113E-02 -.115E+00 -.361E-02
0.178E+01 0.207E+02 0.447E+02 -.172E+01 -.206E+02 -.447E+02 -.873E-01 0.413E-01 0.783E-01 0.626E-02 -.145E+00 0.144E-01
0.171E+01 -.168E+03 0.581E+02 -.169E+01 0.168E+03 -.550E+02 -.470E-01 0.166E+00 -.307E+01 0.877E-02 -.125E+00 0.625E-02
0.255E+00 0.246E+03 0.653E+02 -.104E+01 -.245E+03 -.654E+02 0.780E+00 -.188E+01 0.158E+01 -.849E-02 0.774E-01 -.916E-02
0.178E+02 0.235E+03 -.343E+02 -.196E+02 -.232E+03 0.337E+02 0.246E+01 -.238E+01 -.255E-01 0.517E-01 0.975E-01 0.661E-01
0.376E+02 0.205E+03 0.285E+02 -.358E+02 -.205E+03 -.272E+02 -.192E+01 0.646E+00 -.125E+01 0.219E-01 -.146E-01 0.517E-01
0.274E+02 0.157E+03 0.950E+01 -.269E+02 -.156E+03 -.905E+01 -.964E+00 -.166E+01 0.176E-01 -.296E-02 -.124E+00 -.412E-02
-.182E+00 0.167E+03 0.453E+02 -.342E+00 -.167E+03 -.453E+02 0.322E+00 -.113E-01 -.123E+01 0.336E-01 -.133E+00 0.231E-01
0.928E+01 -.459E+03 -.125E+03 -.744E+01 0.462E+03 0.136E+03 -.182E+01 -.243E+01 -.112E+02 -.731E-02 -.834E-01 0.303E-01
-.299E+02 -.433E+03 0.168E+01 0.253E+02 0.432E+03 -.416E+01 0.483E+01 0.905E+00 0.278E+01 0.762E-01 -.145E+00 0.394E-01
-.661E+02 -.400E+03 -.220E+02 0.720E+02 0.407E+03 0.171E+01 -.585E+01 -.627E+01 0.203E+02 -.777E-02 -.178E+00 0.483E-01
-.489E+02 -.325E+03 -.775E+02 0.565E+02 0.323E+03 0.988E+02 -.786E+01 0.230E+01 -.215E+02 0.408E-01 -.206E+00 0.403E-01
0.696E+02 -.398E+03 0.366E+02 -.861E+02 0.424E+03 -.493E+02 0.165E+02 -.259E+02 0.126E+02 -.301E-01 -.198E+00 0.355E-01
-.179E+02 -.447E+03 0.488E+01 0.381E+02 0.466E+03 0.770E-01 -.202E+02 -.190E+02 -.478E+01 -.390E-02 -.192E+00 -.698E-01
-.222E+02 -.504E+03 0.419E+02 0.431E+02 0.523E+03 -.472E+02 -.209E+02 -.197E+02 0.524E+01 -.785E-02 -.169E+00 -.253E-01
-.294E+02 -.460E+03 -.147E+02 0.520E+02 0.478E+03 0.204E+02 -.226E+02 -.178E+02 -.553E+01 0.601E-02 -.164E+00 -.420E-01
-.274E+02 -.570E+03 0.650E+02 0.510E+02 0.592E+03 -.714E+02 -.236E+02 -.219E+02 0.635E+01 0.665E-02 -.147E+00 -.225E-01
0.243E+02 -.160E+01 0.342E+02 -.407E+02 0.122E+02 -.422E+02 0.164E+02 -.103E+02 0.805E+01 0.399E-01 -.223E+00 -.156E-01
-.126E+02 0.584E+03 -.197E+02 0.101E+02 -.571E+03 0.503E+02 0.254E+01 -.132E+02 -.306E+02 0.686E-02 0.145E+00 0.548E-01
-.191E+02 0.624E+03 0.391E+01 0.521E+02 -.636E+03 -.775E+01 -.329E+02 0.121E+02 0.396E+01 -.672E-01 0.157E+00 -.133E+00
-.701E+02 0.636E+03 -.168E+01 0.945E+02 -.663E+03 0.393E+01 -.243E+02 0.262E+02 -.233E+01 -.320E-01 0.232E+00 0.872E-01
-.425E+02 0.637E+03 0.169E+01 0.687E+02 -.657E+03 0.953E+01 -.263E+02 0.200E+02 -.111E+02 0.777E-01 0.155E+00 -.116E+00
-.395E+02 0.630E+03 0.309E+02 0.672E+02 -.650E+03 -.363E+02 -.277E+02 0.198E+02 0.553E+01 -.396E-03 0.180E+00 -.648E-01
0.684E+02 0.629E+03 -.344E+02 -.720E+02 -.657E+03 0.541E+02 0.356E+01 0.280E+02 -.198E+02 0.349E-01 0.203E+00 0.985E-01
-.113E+03 -.833E+03 0.141E+03 0.115E+03 0.834E+03 -.142E+03 -.198E+01 -.118E+01 0.178E+01 0.969E-01 -.159E+00 -.518E-01
0.694E+02 -.589E+03 -.378E+02 -.709E+02 0.592E+03 0.361E+02 0.150E+01 -.185E+01 0.157E+01 0.220E-02 -.176E+00 0.402E-01
-.408E+02 -.840E+03 -.165E+03 0.411E+02 0.842E+03 0.167E+03 -.381E+00 -.172E+01 -.263E+01 0.711E-01 -.135E+00 0.142E+00
0.458E+02 -.868E+03 -.214E+02 -.459E+02 0.869E+03 0.200E+02 0.129E+00 -.167E+01 0.143E+01 -.636E-01 -.115E+00 0.135E+00
-.222E+02 -.561E+02 -.455E+02 0.256E+02 0.564E+02 0.518E+02 -.339E+01 -.316E+00 -.636E+01 -.251E-02 -.332E-01 0.107E-01
0.360E+02 -.866E+02 0.281E+02 -.406E+02 0.872E+02 -.321E+02 0.466E+01 -.662E+00 0.384E+01 -.203E-02 -.293E-01 -.891E-02
0.379E+02 -.916E+02 -.233E+02 -.431E+02 0.924E+02 0.272E+02 0.517E+01 -.771E+00 -.391E+01 -.159E-02 -.271E-01 -.494E-02
0.417E+02 -.918E+02 0.346E+02 -.472E+02 0.932E+02 -.390E+02 0.547E+01 -.140E+01 0.437E+01 0.238E-02 -.266E-01 -.594E-02
0.379E+02 -.976E+02 -.267E+02 -.430E+02 0.980E+02 0.317E+02 0.504E+01 -.523E+00 -.493E+01 0.495E-03 -.265E-01 -.679E-02
-.583E+02 0.537E+02 -.828E+01 0.638E+02 -.577E+02 0.935E+01 -.550E+01 0.401E+01 -.106E+01 0.129E-01 -.446E-01 -.544E-03
0.506E+02 -.872E+02 -.143E+02 -.563E+02 0.848E+02 0.178E+02 0.555E+01 0.272E+01 -.351E+01 -.237E-01 -.479E-01 0.146E-01
0.111E+02 -.973E+02 0.687E+02 -.114E+02 0.951E+02 -.756E+02 0.200E+00 0.243E+01 0.673E+01 -.172E-02 -.481E-01 -.328E-01
-.907E+01 0.179E+03 0.332E+02 0.979E+01 -.187E+03 -.366E+02 -.719E+00 0.746E+01 0.337E+01 -.251E-03 0.282E-01 0.667E-02
0.714E+02 0.125E+03 0.288E+02 -.788E+02 -.128E+03 -.311E+02 0.737E+01 0.235E+01 0.236E+01 -.183E-02 0.345E-01 -.174E-01
0.528E+02 0.115E+03 0.416E+01 -.602E+02 -.116E+03 -.549E+01 0.740E+01 0.124E+01 0.132E+01 -.107E-02 0.377E-01 0.155E-01
0.348E+02 0.112E+03 0.514E+02 -.397E+02 -.113E+03 -.573E+02 0.489E+01 0.103E+01 0.594E+01 0.155E-01 0.290E-01 -.123E-01
0.529E+02 0.111E+03 -.355E+02 -.588E+02 -.112E+03 0.403E+02 0.588E+01 0.998E+00 -.484E+01 -.599E-02 0.298E-01 -.154E-01
0.931E+00 0.954E+02 0.596E+02 0.111E+01 -.954E+02 -.666E+02 -.205E+01 -.990E-01 0.701E+01 0.475E-02 0.286E-01 0.184E-01
0.511E+01 -.116E+03 0.118E+02 -.518E+01 0.115E+03 -.118E+02 0.248E-01 -.322E-01 -.513E-02 -.146E-02 0.615E-02 -.294E-02
0.644E+02 -.592E+03 0.740E+02 -.649E+02 0.609E+03 -.725E+02 0.685E+00 -.170E+02 -.146E+01 -.425E-02 -.295E+00 -.687E-02
-----------------------------------------------------------------------------------------------
0.127E+03 0.393E+02 0.360E+02 0.853E-13 0.796E-12 0.185E-12 -.128E+03 -.349E+02 -.360E+02 0.222E+00 -.439E+01 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.15113 11.67629 0.78065 0.025581 0.023430 0.078282
0.08143 13.66603 4.67132 -0.016213 -0.065024 -0.026886
2.10130 11.66464 2.05643 0.094028 0.089217 -0.019720
2.01905 13.62567 3.31599 -0.009397 0.014886 -0.021862
0.00000 6.00516 4.68704 -0.254648 -0.196073 1.053504
1.91578 6.00516 3.44091 0.247573 -0.600866 -1.085020
0.00000 7.85188 0.68394 -0.020168 -0.132638 -0.659539
1.91578 7.85188 2.02538 -0.166543 0.478399 0.044375
0.00000 9.78944 4.73287 0.037823 -0.106724 0.283141
1.91578 9.78944 3.39507 0.206737 -0.321696 -0.034237
0.03920 11.74530 6.05396 -0.015140 0.041243 0.011581
0.09226 13.68803 10.36843 -0.029023 0.040205 -0.019542
1.92909 11.82791 7.51108 0.008071 0.007787 -0.034294
1.81816 13.89618 8.80515 0.008936 -0.050582 0.041540
1.91578 6.00516 8.85954 -0.479875 0.415275 0.082885
0.00000 7.85188 6.10257 0.029622 0.306562 -0.365699
1.91578 7.85188 7.44401 0.091187 -0.016992 -0.216380
0.00000 9.78944 10.15150 0.383016 -0.386070 0.567074
1.91578 9.78944 8.81370 0.090046 0.258254 -0.355272
3.99838 11.84663 0.47123 -0.084971 0.011785 0.105809
3.89896 13.76959 4.74313 0.014679 0.028702 -0.002894
5.78489 11.70225 2.10986 0.000363 0.050823 -0.062857
5.78990 13.67167 3.34163 0.080381 0.010816 -0.038204
3.83155 6.00516 4.68704 -0.028129 0.658165 1.500139
5.74733 6.00516 3.44091 -0.067424 -0.522118 -1.218252
3.83155 7.85188 0.68394 -0.019887 0.597110 -0.301107
5.74733 7.85188 2.02538 0.120649 0.451911 -0.008766
3.83155 9.78944 4.73287 0.002939 -0.259053 0.464241
5.74733 9.78944 3.39507 -0.121377 -0.289056 0.035230
3.85023 11.78235 6.09658 0.027948 0.009351 0.029323
3.71989 14.00975 10.18188 -0.028337 -0.007476 -0.031447
5.79943 11.81422 7.44625 -0.014740 0.014472 0.010356
5.77286 13.61844 9.10435 -0.014668 -0.109528 0.026112
3.83155 6.00516 10.10567 -0.011916 -0.938450 1.429487
5.74733 6.00516 8.85954 0.743338 0.483621 -0.548261
5.74733 7.85188 7.44401 -0.145000 0.013539 0.097946
3.83155 9.78944 10.15150 -0.503372 -0.344159 0.463930
5.74733 9.78944 8.81370 -0.169128 -0.141306 -1.181872
0.63995 16.61390 8.68827 0.012861 0.080378 -0.159863
3.63076 16.82898 5.19012 0.231556 -0.086796 0.330471
1.42232 15.25951 7.86660 0.069072 0.020205 0.034523
3.96302 15.23454 5.54902 -0.180383 0.158050 -0.119971
0.14933 15.06264 5.54454 -0.068439 0.131349 -0.037837
2.04519 14.99348 2.31814 0.008538 0.097733 0.110860
0.15966 14.97530 0.62932 0.023852 0.022579 -0.078160
5.82951 14.95823 2.24563 -0.025968 -0.003974 0.045973
3.84122 15.28519 0.42906 0.058049 0.101590 -0.058944
5.39331 12.02480 10.11305 0.055236 0.048165 -0.001842
7.54188 4.64622 5.74188 0.002349 -0.026066 -0.014842
1.88074 4.64077 2.39099 -0.011544 -0.011261 -0.006380
1.37428 4.48653 8.58270 -0.015224 0.013306 0.005171
5.95643 4.62012 2.48798 0.001438 -0.008496 -0.005326
3.91089 4.67676 0.32523 -0.001962 0.002902 -0.001125
6.26877 4.57785 8.16541 -0.011580 0.008946 0.004211
4.99165 17.56856 3.87062 0.110421 0.021800 -0.082356
6.02888 15.63581 8.13420 0.007246 0.131966 -0.078029
3.81150 17.87890 6.91919 -0.017602 0.023626 -0.011568
0.36343 18.03691 7.11830 -0.021827 -0.132341 0.185085
0.62672 15.07796 6.42145 0.005042 -0.042624 0.034123
1.24875 15.06719 1.67457 -0.008175 -0.108550 -0.103089
7.00861 15.05972 1.23176 -0.069762 -0.025925 0.009124
5.04565 15.12402 1.64100 -0.006984 -0.010366 -0.032398
3.11222 15.32954 1.11793 -0.026885 -0.067072 0.011990
6.18884 11.43922 10.26881 -0.049140 0.010909 0.014300
1.29467 16.62618 4.97959 -0.171555 0.273339 -0.033610
2.06929 16.67582 3.50581 -0.116251 0.158119 -0.167587
7.62745 3.77144 5.32057 -0.002750 0.024577 0.013103
0.97841 4.37665 2.11706 0.019303 -0.006916 0.009868
0.40779 4.35784 8.40525 0.025527 0.005080 0.006833
5.31910 4.51359 1.73882 0.005231 0.004486 0.007191
3.13900 4.57510 0.93958 0.005381 0.000718 -0.003908
6.55068 4.62145 7.20503 0.004583 0.002600 -0.001601
2.12868 19.48253 4.42584 -0.049145 -0.540303 0.009253
2.08774 17.03482 4.46605 0.196527 0.210520 0.073513
-----------------------------------------------------------------------------------
total drift: 0.002392 0.035085 -0.006587
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.8208035120 eV
energy without entropy= -387.7333614600 energy(sigma->0) = -387.79165616
d Force = 0.2725135E-01[ 0.155E-01, 0.390E-01] d Energy = 0.2484866E-01 0.240E-02
d Force = 0.1486072E+02[ 0.148E+02, 0.149E+02] d Ewald = 0.1486066E+02 0.513E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024849 1 .order -0.027251 -0.039037 -0.015466
(g-gl).g = 0.115E+00 g.g = 0.116E+00 gl.gl = 0.108E+00
g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.288E-02
gamma = 1.06817
trial = 0.32651
opt step = 0.54073 (harmonic = 0.54073) maximal distance =0.04227672
next E = -387.828280 (d E = -0.03232)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.9251952E-04 (-0.1450834E+00)
number of electron 292.0000012 magnetization 0.1283161
augmentation part -3.3532771 magnetization 0.0313258
free energy = -0.387820706305E+03 energy without entropy= -0.387733300747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.6335327E-02 (-0.6782549E-02)
number of electron 292.0000012 magnetization 0.1229886
augmentation part -3.3548929 magnetization 0.0790357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
0.7104
free energy = -0.387827041631E+03 energy without entropy= -0.387740774035E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1424156E-01 (-0.5888728E-02)
number of electron 292.0000013 magnetization 0.1196837
augmentation part -3.3333456 magnetization 0.2390024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
0.7628 0.0742
free energy = -0.387841283192E+03 energy without entropy= -0.387757202973E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1439761E-01 (-0.5284095E-02)
number of electron 292.0000012 magnetization 0.1208320
augmentation part -3.3517189 magnetization 0.2608475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3189
0.7917 0.0836 0.0814
free energy = -0.387826885583E+03 energy without entropy= -0.387739559217E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.4028199E-03 (-0.9972754E-04)
number of electron 292.0000012 magnetization 0.1123421
augmentation part -3.3527833 magnetization 0.1644138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4841
0.8794 0.8794 0.0824 0.0951
free energy = -0.387826482763E+03 energy without entropy= -0.387737980640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.3619285E-03 (-0.8860781E-04)
number of electron 292.0000012 magnetization 0.0941217
augmentation part -3.3530655 magnetization 0.1084688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
1.5875 1.2658 0.6369 0.0824 0.0953
free energy = -0.387826120835E+03 energy without entropy= -0.387736572827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.3168049E-03 (-0.1145954E-03)
number of electron 292.0000012 magnetization 0.0828906
augmentation part -3.3531502 magnetization 0.1288729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.0597 1.1966 0.6710 0.6710 0.0824 0.0953
free energy = -0.387825804030E+03 energy without entropy= -0.387734639426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.2342080E-03 (-0.4020795E-04)
number of electron 292.0000012 magnetization 0.0728204
augmentation part -3.3530060 magnetization 0.1329659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.4276 0.9079 0.9079 0.8312 0.5980 0.0824 0.0953
free energy = -0.387825569822E+03 energy without entropy= -0.387734195303E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.1945583E-03 (-0.1707049E-04)
number of electron 292.0000012 magnetization 0.0665620
augmentation part -3.3528042 magnetization 0.1448189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
2.5130 0.9884 0.9884 0.0953 0.0824 0.7968 0.6205 0.3593
free energy = -0.387825375264E+03 energy without entropy= -0.387733262354E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1031936E-03 (-0.6246390E-05)
number of electron 292.0000012 magnetization 0.0662043
augmentation part -3.3528034 magnetization 0.1531695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
2.5447 0.9759 0.9759 0.0953 0.0824 0.8458 0.6028 0.4950 0.4950
free energy = -0.387825272070E+03 energy without entropy= -0.387732998964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4334755E-05 (-0.2662752E-06)
number of electron 292.0000012 magnetization 0.0662043
augmentation part -3.3528034 magnetization 0.1531695
free energy = -0.387825267735E+03 energy without entropy= -0.387732983878E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1309 2 -89.3839 3 -88.9729 4 -89.4342 5 -89.5387
6 -89.5424 7 -89.2084 8 -89.1101 9 -89.2353 10 -89.1315
11 -89.1080 12 -89.2482 13 -89.3534 14 -89.5129 15 -90.0333
16 -89.2303 17 -89.4776 18 -89.2537 19 -89.3002 20 -89.3980
21 -89.6598 22 -89.0333 23 -89.4837 24 -89.2535 25 -89.3435
26 -89.0886 27 -89.0681 28 -89.3751 29 -89.1372 30 -89.2672
31 -89.3614 32 -89.1928 33 -89.4075 34 -89.6192 35 -90.0183
36 -89.4056 37 -89.0206 38 -89.2429 39 -89.5303 40 -90.4084
41 -76.2327 42 -76.2879 43 -75.9091 44 -76.3589 45 -76.3138
46 -76.4636 47 -76.2978 48 -77.0489 49 -76.9056 50 -76.5654
51 -76.6439 52 -76.0716 53 -76.2055 54 -76.8438 55 -95.7697
56 -95.8215 57 -95.7037 58 -95.1615 59 -39.3931 60 -39.3284
61 -39.3936 62 -39.7369 63 -39.6116 64 -40.8974 65 -38.7790
66 -38.9865 67 -41.1271 68 -40.5912 69 -40.2209 70 -39.7393
71 -39.8333 72 -40.2153 73 -36.3682 74 -68.7227
E-fermi : -0.0912 XC(G=0): -5.4567 alpha+bet : -5.6561
Fermi energy: -0.0912255803
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5452 1.00000
2 -21.3338 1.00000
3 -21.2123 1.00000
4 -21.0099 1.00000
5 -20.8116 1.00000
6 -20.7296 1.00000
7 -20.6334 1.00000
8 -20.5376 1.00000
9 -20.4273 1.00000
10 -20.4180 1.00000
11 -20.2860 1.00000
12 -20.1835 1.00000
13 -19.9774 1.00000
14 -19.8584 1.00000
15 -16.8775 1.00000
16 -15.8347 1.00000
17 -15.6354 1.00000
18 -15.4130 1.00000
19 -14.9173 1.00000
20 -11.5811 1.00000
21 -11.0312 1.00000
22 -10.9152 1.00000
23 -10.6926 1.00000
24 -10.5868 1.00000
25 -10.3379 1.00000
26 -10.2389 1.00000
27 -10.1518 1.00000
28 -10.0586 1.00000
29 -9.7941 1.00000
30 -9.6713 1.00000
31 -9.6218 1.00000
32 -9.5402 1.00000
33 -9.4652 1.00000
34 -9.2964 1.00000
35 -9.2099 1.00000
36 -9.1592 1.00000
37 -9.0594 1.00000
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42 -8.6067 1.00000
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58 -6.8294 1.00000
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61 -6.3602 1.00000
62 -6.3379 1.00000
63 -6.2721 1.00000
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65 -6.0411 1.00000
66 -5.9101 1.00000
67 -5.8032 1.00000
68 -5.7061 1.00000
69 -5.6718 1.00000
70 -5.6142 1.00000
71 -5.5025 1.00000
72 -5.4342 1.00000
73 -5.3233 1.00000
74 -5.1927 1.00000
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76 -5.0740 1.00000
77 -5.0354 1.00000
78 -4.9676 1.00000
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80 -4.8506 1.00000
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88 -4.2478 1.00000
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91 -4.1204 1.00000
92 -4.0265 1.00000
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94 -3.9086 1.00000
95 -3.8760 1.00000
96 -3.8469 1.00000
97 -3.8016 1.00000
98 -3.7172 1.00000
99 -3.6829 1.00000
100 -3.5650 1.00000
101 -3.5048 1.00000
102 -3.4357 1.00000
103 -3.3830 1.00000
104 -3.3366 1.00000
105 -3.2965 1.00000
106 -3.2206 1.00000
107 -3.1297 1.00000
108 -3.0997 1.00000
109 -3.0460 1.00000
110 -3.0087 1.00000
111 -2.9400 1.00000
112 -2.9012 1.00000
113 -2.8658 1.00000
114 -2.7748 1.00000
115 -2.7299 1.00000
116 -2.6069 1.00000
117 -2.5286 1.00000
118 -2.4480 1.00000
119 -2.3913 1.00000
120 -2.3137 1.00000
121 -2.3018 1.00000
122 -2.2334 1.00000
123 -2.1066 1.00000
124 -1.9982 1.00000
125 -1.9660 1.00000
126 -1.9101 1.00000
127 -1.8851 1.00000
128 -1.7891 1.00000
129 -1.7485 1.00000
130 -1.6762 1.00000
131 -1.6393 1.00000
132 -1.6135 1.00000
133 -1.4767 1.00000
134 -1.4602 1.00000
135 -1.4116 1.00000
136 -1.2079 1.00000
137 -1.1853 1.00000
138 -1.0871 1.00000
139 -0.9392 1.00000
140 -0.8555 1.00000
141 -0.8323 1.00000
142 -0.6440 1.00033
143 -0.4695 1.01117
144 -0.2241 0.94689
145 -0.0924 0.50494
146 -0.0648 0.38945
147 0.0076 0.13316
148 0.3521 -0.00374
149 0.4299 -0.00071
150 0.7386 -0.00000
151 1.1189 -0.00000
152 1.2725 -0.00000
153 1.3618 -0.00000
154 1.4687 -0.00000
155 1.5676 -0.00000
156 1.6024 -0.00000
157 1.6539 -0.00000
158 1.6834 -0.00000
159 1.8061 -0.00000
160 1.9306 -0.00000
161 2.0633 -0.00000
162 2.1533 -0.00000
163 2.1632 -0.00000
164 2.2467 -0.00000
165 2.2650 -0.00000
166 2.3028 -0.00000
167 2.6053 -0.00000
168 2.6533 -0.00000
169 2.7293 -0.00000
170 2.8530 -0.00000
171 2.9435 -0.00000
172 3.0270 -0.00000
173 3.1071 -0.00000
174 3.1371 -0.00000
175 3.1704 -0.00000
176 3.2489 -0.00000
177 3.2769 -0.00000
178 3.3772 -0.00000
179 3.3950 -0.00000
180 3.4820 -0.00000
181 3.5406 -0.00000
182 3.6434 -0.00000
183 3.7216 -0.00000
184 3.7480 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5443 1.00000
2 -21.3326 1.00000
3 -21.0897 1.00000
4 -21.0085 1.00000
5 -20.9603 1.00000
6 -20.8077 1.00000
7 -20.7313 1.00000
8 -20.4305 1.00000
9 -20.4234 1.00000
10 -20.2951 1.00000
11 -20.2250 1.00000
12 -20.1747 1.00000
13 -20.0744 1.00000
14 -19.8625 1.00000
15 -16.8755 1.00000
16 -15.8348 1.00000
17 -15.6319 1.00000
18 -15.4246 1.00000
19 -14.9134 1.00000
20 -11.3435 1.00000
21 -11.0085 1.00000
22 -10.8830 1.00000
23 -10.5836 1.00000
24 -10.5021 1.00000
25 -10.2983 1.00000
26 -10.2749 1.00000
27 -10.1601 1.00000
28 -10.0544 1.00000
29 -10.0230 1.00000
30 -9.8565 1.00000
31 -9.8234 1.00000
32 -9.6950 1.00000
33 -9.6333 1.00000
34 -9.5871 1.00000
35 -9.3204 1.00000
36 -9.2918 1.00000
37 -9.1244 1.00000
38 -8.9439 1.00000
39 -8.8793 1.00000
40 -8.8486 1.00000
41 -8.7382 1.00000
42 -8.6989 1.00000
43 -8.5024 1.00000
44 -8.4097 1.00000
45 -8.0600 1.00000
46 -8.0327 1.00000
47 -7.9537 1.00000
48 -7.8324 1.00000
49 -7.7447 1.00000
50 -7.6549 1.00000
51 -7.5036 1.00000
52 -7.4726 1.00000
53 -7.2902 1.00000
54 -7.1349 1.00000
55 -6.8614 1.00000
56 -6.8282 1.00000
57 -6.7116 1.00000
58 -6.4249 1.00000
59 -6.3416 1.00000
60 -6.2807 1.00000
61 -6.1963 1.00000
62 -6.0563 1.00000
63 -5.9429 1.00000
64 -5.7924 1.00000
65 -5.7416 1.00000
66 -5.7163 1.00000
67 -5.6587 1.00000
68 -5.5560 1.00000
69 -5.4440 1.00000
70 -5.3991 1.00000
71 -5.3072 1.00000
72 -5.2739 1.00000
73 -5.2180 1.00000
74 -5.0706 1.00000
75 -5.0683 1.00000
76 -4.9854 1.00000
77 -4.9311 1.00000
78 -4.8828 1.00000
79 -4.8347 1.00000
80 -4.7427 1.00000
81 -4.6837 1.00000
82 -4.6370 1.00000
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85 -4.4954 1.00000
86 -4.4684 1.00000
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88 -4.3468 1.00000
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90 -4.1953 1.00000
91 -4.1550 1.00000
92 -4.1212 1.00000
93 -4.0122 1.00000
94 -3.9602 1.00000
95 -3.9146 1.00000
96 -3.8825 1.00000
97 -3.7895 1.00000
98 -3.7654 1.00000
99 -3.7179 1.00000
100 -3.6656 1.00000
101 -3.6269 1.00000
102 -3.4555 1.00000
103 -3.4267 1.00000
104 -3.3794 1.00000
105 -3.3482 1.00000
106 -3.3133 1.00000
107 -3.2337 1.00000
108 -3.1897 1.00000
109 -3.1491 1.00000
110 -3.1329 1.00000
111 -3.0750 1.00000
112 -2.9904 1.00000
113 -2.9242 1.00000
114 -2.8850 1.00000
115 -2.7791 1.00000
116 -2.7484 1.00000
117 -2.6716 1.00000
118 -2.6345 1.00000
119 -2.6082 1.00000
120 -2.5626 1.00000
121 -2.4391 1.00000
122 -2.4285 1.00000
123 -2.3668 1.00000
124 -2.3054 1.00000
125 -2.2583 1.00000
126 -2.2473 1.00000
127 -2.0726 1.00000
128 -2.0654 1.00000
129 -1.9994 1.00000
130 -1.8621 1.00000
131 -1.7741 1.00000
132 -1.7079 1.00000
133 -1.6537 1.00000
134 -1.5620 1.00000
135 -1.4987 1.00000
136 -1.4476 1.00000
137 -1.3503 1.00000
138 -1.3325 1.00000
139 -1.2617 1.00000
140 -1.2311 1.00000
141 -0.9343 1.00000
142 -0.9240 1.00000
143 -0.6784 1.00013
144 -0.6389 1.00037
145 -0.4896 1.00821
146 -0.2105 0.91827
147 -0.0681 0.40270
148 -0.0131 0.19576
149 0.4136 -0.00104
150 0.7891 -0.00000
151 1.0977 -0.00000
152 1.3981 -0.00000
153 1.4738 -0.00000
154 1.7194 -0.00000
155 1.7513 -0.00000
156 2.0203 -0.00000
157 2.0972 -0.00000
158 2.1975 -0.00000
159 2.4138 -0.00000
160 2.5112 -0.00000
161 2.5464 -0.00000
162 2.6360 -0.00000
163 2.7124 -0.00000
164 2.7614 -0.00000
165 2.8535 -0.00000
166 2.8809 -0.00000
167 2.9399 -0.00000
168 3.0865 -0.00000
169 3.1166 -0.00000
170 3.1655 -0.00000
171 3.1851 -0.00000
172 3.2409 -0.00000
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175 3.4686 -0.00000
176 3.5361 -0.00000
177 3.5739 -0.00000
178 3.6663 -0.00000
179 3.7892 -0.00000
180 3.8814 -0.00000
181 3.9287 -0.00000
182 4.0018 -0.00000
183 4.0414 -0.00000
184 4.0952 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5451 1.00000
2 -21.3334 1.00000
3 -21.2119 1.00000
4 -21.0113 1.00000
5 -20.8091 1.00000
6 -20.7303 1.00000
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11 -20.2848 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30029.92889-35169.91127 29914.26469 44.94802 250.51864 -107.22109
Hartree 33461.93298-30196.15773 33098.04847 42.33400 164.69162 -74.37520
E(xc) -1102.27717 -1101.98035 -1101.10715 0.08276 0.02554 -0.23386
Local -67466.30657 61405.95761-66955.15063 -85.62627 -402.06623 182.45096
n-local 1467.96941 1463.47057 1462.43493 -0.24598 4.46423 3.52575
augment -216.96430 -214.66572 -216.26040 1.10394 -1.77277 -0.97886
Kinetic 3718.55536 3686.55925 3683.27167 -2.99510 -17.68287 -4.43455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.4067160 -10.1595238 2.0696809 -0.3986363 -1.8218442 -1.2668434
in kB 7.1656336 -7.7390903 1.5765943 -0.3036641 -1.3878030 -0.9650271
external PRESSURE = 0.3343792 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.112E+03 -.833E+03 0.140E+03 0.114E+03 0.834E+03 -.142E+03 -.205E+01 -.119E+01 0.183E+01 0.142E-01 -.157E-01 -.159E-01
0.685E+02 -.590E+03 -.375E+02 -.700E+02 0.592E+03 0.359E+02 0.150E+01 -.186E+01 0.158E+01 -.285E-02 -.184E-01 0.528E-02
-.405E+02 -.840E+03 -.164E+03 0.409E+02 0.842E+03 0.167E+03 -.400E+00 -.174E+01 -.272E+01 0.461E-02 -.163E-01 0.152E-01
0.457E+02 -.867E+03 -.216E+02 -.459E+02 0.869E+03 0.203E+02 0.151E+00 -.172E+01 0.148E+01 -.403E-02 -.141E-01 0.770E-02
-.226E+02 -.561E+02 -.447E+02 0.259E+02 0.564E+02 0.509E+02 -.338E+01 -.319E+00 -.625E+01 -.253E-03 -.276E-02 -.279E-03
0.358E+02 -.863E+02 0.280E+02 -.405E+02 0.869E+02 -.319E+02 0.465E+01 -.648E+00 0.383E+01 -.516E-04 -.115E-02 -.300E-03
0.377E+02 -.916E+02 -.232E+02 -.429E+02 0.923E+02 0.270E+02 0.514E+01 -.762E+00 -.388E+01 -.815E-04 -.107E-02 0.227E-03
0.415E+02 -.919E+02 0.342E+02 -.468E+02 0.933E+02 -.385E+02 0.541E+01 -.140E+01 0.432E+01 -.110E-04 -.150E-02 -.294E-03
0.376E+02 -.974E+02 -.264E+02 -.425E+02 0.979E+02 0.312E+02 0.496E+01 -.506E+00 -.485E+01 -.476E-03 -.137E-02 0.203E-03
-.582E+02 0.540E+02 -.841E+01 0.637E+02 -.580E+02 0.949E+01 -.550E+01 0.404E+01 -.107E+01 -.430E-03 -.829E-03 0.439E-03
0.513E+02 -.877E+02 -.143E+02 -.571E+02 0.853E+02 0.179E+02 0.563E+01 0.267E+01 -.352E+01 -.260E-02 -.412E-02 -.157E-03
0.114E+02 -.976E+02 0.690E+02 -.117E+02 0.953E+02 -.760E+02 0.234E+00 0.241E+01 0.677E+01 -.782E-03 -.380E-02 -.408E-02
-.918E+01 0.180E+03 0.337E+02 0.995E+01 -.188E+03 -.374E+02 -.743E+00 0.770E+01 0.348E+01 -.694E-04 0.342E-02 -.166E-03
0.717E+02 0.125E+03 0.288E+02 -.792E+02 -.128E+03 -.312E+02 0.744E+01 0.237E+01 0.237E+01 0.934E-03 0.180E-02 0.161E-02
0.529E+02 0.115E+03 0.420E+01 -.602E+02 -.116E+03 -.552E+01 0.741E+01 0.124E+01 0.132E+01 0.262E-03 0.126E-02 -.103E-02
0.348E+02 0.112E+03 0.514E+02 -.397E+02 -.113E+03 -.574E+02 0.490E+01 0.103E+01 0.595E+01 -.783E-03 0.206E-02 0.199E-02
0.529E+02 0.111E+03 -.355E+02 -.588E+02 -.112E+03 0.403E+02 0.588E+01 0.997E+00 -.484E+01 0.746E-03 0.160E-02 0.127E-02
0.934E+00 0.953E+02 0.596E+02 0.111E+01 -.952E+02 -.665E+02 -.204E+01 -.101E+00 0.700E+01 -.847E-03 0.186E-02 -.110E-02
0.508E+01 -.116E+03 0.118E+02 -.515E+01 0.115E+03 -.117E+02 0.235E-01 -.398E-01 -.560E-02 -.876E-03 -.516E-03 -.216E-02
0.640E+02 -.591E+03 0.740E+02 -.642E+02 0.608E+03 -.724E+02 0.406E+00 -.167E+02 -.153E+01 -.464E-02 -.230E-01 -.909E-02
-----------------------------------------------------------------------------------------------
0.128E+03 0.348E+02 0.356E+02 0.284E-13 -.227E-12 0.298E-12 -.128E+03 -.345E+02 -.356E+02 0.355E-02 -.304E+00 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.15201 11.67773 0.78108 0.026835 0.010038 0.067154
0.08125 13.66682 4.67175 -0.030762 -0.148774 -0.058491
2.10341 11.66529 2.05603 0.079883 0.105638 0.011419
2.02047 13.62954 3.31773 -0.017693 -0.050373 -0.029284
0.00000 6.00516 4.68704 -0.257036 -0.241479 1.083293
1.91578 6.00516 3.44091 0.230421 -0.617648 -1.101625
0.00000 7.85188 0.68394 -0.017462 -0.166443 -0.689555
1.91578 7.85188 2.02538 -0.179841 0.488566 0.042044
0.00000 9.78944 4.73287 0.036713 -0.109371 0.285192
1.91578 9.78944 3.39507 0.216090 -0.321204 -0.035398
0.03896 11.74331 6.05621 -0.013688 0.066121 -0.020973
0.09055 13.68883 10.36862 -0.016714 0.022977 -0.052095
1.92977 11.82801 7.50989 0.001839 0.009739 -0.017190
1.81697 13.89681 8.80416 0.023315 -0.074755 0.069408
1.91578 6.00516 8.85954 -0.496062 0.412310 0.100658
0.00000 7.85188 6.10257 0.029655 0.302339 -0.355116
1.91578 7.85188 7.44401 0.091490 -0.013526 -0.231448
0.00000 9.78944 10.15150 0.381581 -0.380683 0.591947
1.91578 9.78944 8.81370 0.089911 0.260598 -0.356590
3.99908 11.84765 0.47054 -0.084286 0.015205 0.089940
3.90049 13.76917 4.74344 0.005206 0.152580 0.059457
5.78508 11.70274 2.10932 -0.001633 0.051728 -0.041289
5.78864 13.67313 3.34214 0.112238 -0.031771 -0.035191
3.83155 6.00516 4.68704 -0.027332 0.653283 1.498789
5.74733 6.00516 3.44091 -0.050264 -0.532219 -1.225932
3.83155 7.85188 0.68394 -0.019999 0.598568 -0.299537
5.74733 7.85188 2.02538 0.134765 0.463082 -0.011027
3.83155 9.78944 4.73287 0.002635 -0.237019 0.471496
5.74733 9.78944 3.39507 -0.126683 -0.287537 0.035398
3.85082 11.78473 6.09756 0.026283 -0.019404 0.012264
3.72009 14.01200 10.18138 -0.036497 -0.055787 -0.072545
5.79884 11.81533 7.44657 -0.006974 0.005533 0.020557
5.77217 13.61963 9.10308 -0.012240 -0.105141 0.030315
3.83155 6.00516 10.10567 -0.010785 -0.945146 1.431334
5.74733 6.00516 8.85954 0.755003 0.483272 -0.533008
5.74733 7.85188 7.44401 -0.146273 0.018414 0.083347
3.83155 9.78944 10.15150 -0.501425 -0.338073 0.464172
5.74733 9.78944 8.81370 -0.166315 -0.140306 -1.183168
0.64507 16.61042 8.69221 -0.029129 0.154239 -0.210387
3.63043 16.82956 5.18967 0.358057 0.004793 0.385031
1.42233 15.26149 7.86636 0.080296 -0.007580 0.007044
3.96512 15.23970 5.55211 -0.192000 -0.006255 -0.181121
0.14283 15.05985 5.54516 0.018327 0.204146 0.126340
2.04577 14.99214 2.31556 0.007227 0.137655 0.084227
0.15918 14.97588 0.62801 -0.004414 0.045406 -0.032935
5.83051 14.95683 2.24544 -0.105239 0.043489 -0.035746
3.84328 15.28565 0.42733 -0.035970 0.143977 0.067216
5.39397 12.02752 10.11309 0.028572 0.032961 0.011900
7.54217 4.64172 5.74054 -0.034419 0.409246 0.138179
1.87995 4.64024 2.39013 0.091783 0.040555 0.039361
1.37413 4.48612 8.58289 -0.000460 0.025252 0.005522
5.95639 4.61998 2.48770 0.003544 0.005573 0.011269
3.91118 4.67657 0.32555 -0.003215 0.012564 -0.009178
6.26873 4.57756 8.16551 -0.006409 0.020723 -0.013214
4.99762 17.56711 3.86828 0.048731 0.004704 -0.029102
6.02544 15.63295 8.13304 0.026512 0.145199 -0.074551
3.81290 17.87852 6.92472 -0.028936 -0.000703 -0.089894
0.36172 18.03726 7.11907 -0.011871 -0.166351 0.230005
0.62817 15.07612 6.42180 -0.063000 -0.027516 -0.077649
1.24861 15.06400 1.67167 -0.006266 -0.102835 -0.096864
7.00701 15.05954 1.23138 -0.037340 -0.027509 -0.005328
5.04443 15.12512 1.63993 0.064584 -0.026330 0.016675
3.11119 15.32849 1.11854 0.060512 -0.069743 -0.062395
6.18666 11.43917 10.27004 -0.029611 0.004195 0.009220
1.29273 16.64293 4.97623 -0.220390 0.246671 0.021074
2.06717 16.68700 3.50454 -0.104377 0.143159 -0.214756
7.62710 3.77501 5.32248 0.034557 -0.356650 -0.170097
0.97975 4.37643 2.11773 -0.081222 -0.037472 -0.020773
0.40788 4.35768 8.40534 0.016178 0.003208 0.005648
5.31913 4.51349 1.73897 -0.001498 0.003188 -0.000752
3.13898 4.57498 0.93946 0.004310 -0.000472 -0.002735
6.55082 4.62155 7.20470 0.000744 -0.003174 0.014278
2.12868 19.48253 4.42584 -0.049815 -0.574275 0.011575
2.09052 17.04067 4.46537 0.177748 0.272625 0.044193
-----------------------------------------------------------------------------------
total drift: 0.001513 0.021569 -0.010661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.8252677354 eV
energy without entropy= -387.7329838778 energy(sigma->0) = -387.79450645
d Force = 0.5044233E-02[-0.587E-04, 0.101E-01] d Energy = 0.4464223E-02 0.580E-03
d Force = 0.9705705E+01[ 0.969E+01, 0.972E+01] d Ewald = 0.9705693E+01 0.118E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1699154E-01 (-0.2479589E+00)
number of electron 292.0000010 magnetization 0.0527351
augmentation part -3.3592334 magnetization 0.1233700
free energy = -0.387842263615E+03 energy without entropy= -0.387751566680E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1283287E+00 (-0.8503886E-01)
number of electron 292.0000013 magnetization 0.0492515
augmentation part -3.3043177 magnetization 0.3879135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1045
0.1045
free energy = -0.387970592268E+03 energy without entropy= -0.387937196215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1259846E+00 (-0.4857443E-01)
number of electron 292.0000010 magnetization 0.0351549
augmentation part -3.3592533 magnetization 0.1730919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
0.6009 0.0873
free energy = -0.387844607691E+03 energy without entropy= -0.387755553598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1681280E-01 (-0.2766556E-02)
number of electron 292.0000010 magnetization 0.0391956
augmentation part -3.3543048 magnetization 0.6103858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
0.8378 0.0877 0.0989
free energy = -0.387861420491E+03 energy without entropy= -0.387780166164E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1493180E-01 (-0.1252186E-02)
number of electron 292.0000010 magnetization 0.0268299
augmentation part -3.3550082 magnetization 0.1971479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
0.9124 0.9124 0.0876 0.1012
free energy = -0.387846488695E+03 energy without entropy= -0.387752259166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1477564E-02 (-0.2585983E-03)
number of electron 292.0000010 magnetization 0.0055239
augmentation part -3.3551552 magnetization 0.1404456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.3641 1.3641 0.5220 0.0876 0.1011
free energy = -0.387847966259E+03 energy without entropy= -0.387754947521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1310745E-03 (-0.1930548E-03)
number of electron 292.0000010 magnetization -0.0091589
augmentation part -3.3550198 magnetization 0.1694776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
1.5206 1.5206 0.6766 0.0876 0.1011 0.3959
free energy = -0.387847835184E+03 energy without entropy= -0.387752887024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.2445312E-03 (-0.6515410E-04)
number of electron 292.0000010 magnetization -0.0267106
augmentation part -3.3550461 magnetization 0.1627209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.0874 1.0669 0.7980 0.7980 0.0876 0.1011 0.4321
free energy = -0.387847590653E+03 energy without entropy= -0.387752912536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1609957E-03 (-0.4302663E-04)
number of electron 292.0000010 magnetization -0.0409023
augmentation part -3.3551302 magnetization 0.1650524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
2.1913 0.9413 0.9413 0.9186 0.0876 0.1011 0.6205 0.3959
free energy = -0.387847429658E+03 energy without entropy= -0.387752405772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.3457993E-04 (-0.1995915E-04)
number of electron 292.0000010 magnetization -0.0409509
augmentation part -3.3550408 magnetization 0.1862369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.2134 0.9558 0.9558 0.9619 0.1011 0.0876 0.6113 0.6113 0.4379
free energy = -0.387847395078E+03 energy without entropy= -0.387752122732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2871511E-06 (-0.5622997E-06)
number of electron 292.0000010 magnetization -0.0409509
augmentation part -3.3550408 magnetization 0.1862369
free energy = -0.387847395365E+03 energy without entropy= -0.387752122203E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1261 2 -89.3766 3 -88.9679 4 -89.4307 5 -89.5359
6 -89.5430 7 -89.2003 8 -89.1071 9 -89.2304 10 -89.1284
11 -89.1046 12 -89.2421 13 -89.3509 14 -89.5114 15 -90.0301
16 -89.2251 17 -89.4709 18 -89.2495 19 -89.2969 20 -89.3913
21 -89.6678 22 -89.0289 23 -89.4806 24 -89.2585 25 -89.3440
26 -89.0853 27 -89.0652 28 -89.3766 29 -89.1333 30 -89.2679
31 -89.3551 32 -89.1870 33 -89.3993 34 -89.6163 35 -90.0156
36 -89.3993 37 -89.0170 38 -89.2385 39 -89.5247 40 -90.4198
41 -76.2360 42 -76.3074 43 -75.8860 44 -76.3532 45 -76.3157
46 -76.4657 47 -76.2860 48 -77.0447 49 -76.9084 50 -76.5649
51 -76.6411 52 -76.0713 53 -76.2028 54 -76.8399 55 -95.7512
56 -95.7981 57 -95.7238 58 -95.1716 59 -39.3718 60 -39.2991
61 -39.3726 62 -39.7340 63 -39.5848 64 -40.9025 65 -38.7603
66 -38.9589 67 -41.0765 68 -40.5842 69 -40.2240 70 -39.7402
71 -39.8309 72 -40.2105 73 -36.3846 74 -68.7537
E-fermi : -0.0885 XC(G=0): -5.4431 alpha+bet : -5.6561
Fermi energy: -0.0884889439
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5454 1.00000
2 -21.3247 1.00000
3 -21.2060 1.00000
4 -20.9996 1.00000
5 -20.8072 1.00000
6 -20.7267 1.00000
7 -20.6290 1.00000
8 -20.5243 1.00000
9 -20.4151 1.00000
10 -20.4117 1.00000
11 -20.3130 1.00000
12 -20.1813 1.00000
13 -19.9686 1.00000
14 -19.8516 1.00000
15 -16.8555 1.00000
16 -15.8249 1.00000
17 -15.6121 1.00000
18 -15.4123 1.00000
19 -14.9302 1.00000
20 -11.5744 1.00000
21 -11.0259 1.00000
22 -10.9079 1.00000
23 -10.6882 1.00000
24 -10.5810 1.00000
25 -10.3360 1.00000
26 -10.2293 1.00000
27 -10.1457 1.00000
28 -10.0577 1.00000
29 -9.7887 1.00000
30 -9.6686 1.00000
31 -9.6197 1.00000
32 -9.5331 1.00000
33 -9.4649 1.00000
34 -9.2894 1.00000
35 -9.2028 1.00000
36 -9.1518 1.00000
37 -9.0505 1.00000
38 -8.9780 1.00000
39 -8.9419 1.00000
40 -8.8895 1.00000
41 -8.6822 1.00000
42 -8.5968 1.00000
43 -8.4954 1.00000
44 -8.4034 1.00000
45 -8.1804 1.00000
46 -8.0228 1.00000
47 -7.9484 1.00000
48 -7.7477 1.00000
49 -7.7102 1.00000
50 -7.6184 1.00000
51 -7.4641 1.00000
52 -7.3550 1.00000
53 -7.2251 1.00000
54 -7.1181 1.00000
55 -7.0656 1.00000
56 -6.9617 1.00000
57 -6.8512 1.00000
58 -6.8280 1.00000
59 -6.6167 1.00000
60 -6.4647 1.00000
61 -6.3560 1.00000
62 -6.3340 1.00000
63 -6.2686 1.00000
64 -6.1922 1.00000
65 -6.0369 1.00000
66 -5.9106 1.00000
67 -5.7969 1.00000
68 -5.7013 1.00000
69 -5.6684 1.00000
70 -5.6178 1.00000
71 -5.5000 1.00000
72 -5.4328 1.00000
73 -5.3322 1.00000
74 -5.1891 1.00000
75 -5.0908 1.00000
76 -5.0710 1.00000
77 -5.0326 1.00000
78 -4.9648 1.00000
79 -4.9193 1.00000
80 -4.8516 1.00000
81 -4.7729 1.00000
82 -4.6034 1.00000
83 -4.4830 1.00000
84 -4.4173 1.00000
85 -4.3892 1.00000
86 -4.3660 1.00000
87 -4.2690 1.00000
88 -4.2427 1.00000
89 -4.2185 1.00000
90 -4.1379 1.00000
91 -4.1166 1.00000
92 -4.0243 1.00000
93 -3.9642 1.00000
94 -3.9067 1.00000
95 -3.8717 1.00000
96 -3.8454 1.00000
97 -3.7983 1.00000
98 -3.7171 1.00000
99 -3.6749 1.00000
100 -3.5616 1.00000
101 -3.5007 1.00000
102 -3.4310 1.00000
103 -3.3772 1.00000
104 -3.3323 1.00000
105 -3.2918 1.00000
106 -3.2141 1.00000
107 -3.1250 1.00000
108 -3.0922 1.00000
109 -3.0374 1.00000
110 -2.9977 1.00000
111 -2.9331 1.00000
112 -2.8964 1.00000
113 -2.8579 1.00000
114 -2.7715 1.00000
115 -2.7267 1.00000
116 -2.6081 1.00000
117 -2.5258 1.00000
118 -2.4482 1.00000
119 -2.3842 1.00000
120 -2.3131 1.00000
121 -2.2953 1.00000
122 -2.2385 1.00000
123 -2.1148 1.00000
124 -1.9939 1.00000
125 -1.9658 1.00000
126 -1.9065 1.00000
127 -1.8797 1.00000
128 -1.7811 1.00000
129 -1.7438 1.00000
130 -1.6724 1.00000
131 -1.6356 1.00000
132 -1.6084 1.00000
133 -1.4736 1.00000
134 -1.4570 1.00000
135 -1.4071 1.00000
136 -1.2026 1.00000
137 -1.1810 1.00000
138 -1.0827 1.00000
139 -0.9259 1.00000
140 -0.8520 1.00000
141 -0.8312 1.00000
142 -0.6432 1.00031
143 -0.4652 1.01143
144 -0.2179 0.93999
145 -0.0725 0.43245
146 -0.0606 0.38327
147 0.0097 0.13503
148 0.3622 -0.00324
149 0.4375 -0.00064
150 0.7457 -0.00000
151 1.1233 -0.00000
152 1.2770 -0.00000
153 1.3669 -0.00000
154 1.4721 -0.00000
155 1.5712 -0.00000
156 1.6046 -0.00000
157 1.6587 -0.00000
158 1.6872 -0.00000
159 1.8111 -0.00000
160 1.9360 -0.00000
161 2.0657 -0.00000
162 2.1585 -0.00000
163 2.1695 -0.00000
164 2.2503 -0.00000
165 2.2686 -0.00000
166 2.3076 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 30017.20020-35160.18251 29902.36150 40.45855 246.12413 -104.47902
Hartree 33450.53205-30187.24437 33087.13769 40.38015 162.00527 -72.78426
E(xc) -1102.18749 -1101.89111 -1101.00944 0.08065 0.02509 -0.22834
Local -67442.13047 61387.19935-66932.43913 -79.41758 -395.29212 178.40654
n-local 1468.03767 1463.47260 1462.45597 -0.40198 4.46470 3.51793
augment -216.98420 -214.66683 -216.23041 1.10026 -1.76044 -0.98458
Kinetic 3718.05199 3686.27618 3682.69417 -2.79002 -17.62191 -4.63262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.0878522 -10.4685963 1.5384551 -0.5899529 -2.0552717 -1.1843457
in kB 6.9227368 -7.9745286 1.1719292 -0.4494008 -1.5656180 -0.9021838
external PRESSURE = 0.0400458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.128E+03 0.342E+02 0.354E+02 -.142E-13 -.455E-12 0.142E-12 -.128E+03 -.336E+02 -.355E+02 0.218E-01 -.606E+00 0.678E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.15356 11.67966 0.78279 0.024052 0.002006 0.051253
0.08050 13.66513 4.67122 -0.017738 -0.076704 -0.013372
2.10739 11.66797 2.05575 0.058777 0.094026 0.034569
2.02188 13.63334 3.31932 -0.018306 -0.074321 -0.021838
0.00000 6.00516 4.68704 -0.257175 -0.224615 1.076684
1.91578 6.00516 3.44091 0.225502 -0.618322 -1.099750
0.00000 7.85188 0.68394 -0.016657 -0.177025 -0.699165
1.91578 7.85188 2.02538 -0.179809 0.491326 0.040538
0.00000 9.78944 4.73287 0.036318 -0.108881 0.287810
1.91578 9.78944 3.39507 0.217767 -0.304202 -0.044295
0.03842 11.74208 6.05856 -0.014281 0.074828 -0.046680
0.08818 13.69022 10.36794 0.002643 0.002074 -0.070764
1.93062 11.82830 7.50814 -0.003601 0.007927 0.003942
1.81595 13.89624 8.80421 0.019890 -0.059023 0.062204
1.91578 6.00516 8.85954 -0.501609 0.413474 0.106417
0.00000 7.85188 6.10257 0.030630 0.304034 -0.355334
1.91578 7.85188 7.44401 0.090888 -0.012817 -0.236175
0.00000 9.78944 10.15150 0.382569 -0.363634 0.606645
1.91578 9.78944 8.81370 0.091705 0.265178 -0.360283
3.99842 11.84915 0.47131 -0.076934 0.014525 0.071081
3.90244 13.77139 4.74488 -0.004767 0.187644 0.063580
5.78528 11.70425 2.10792 -0.004225 0.035190 -0.024134
5.78912 13.67433 3.34214 0.105131 -0.053126 -0.024717
3.83155 6.00516 4.68704 -0.027880 0.653272 1.488359
5.74733 6.00516 3.44091 -0.042065 -0.533841 -1.224603
3.83155 7.85188 0.68394 -0.019425 0.599825 -0.298511
5.74733 7.85188 2.02538 0.134247 0.464991 -0.012430
3.83155 9.78944 4.73287 0.003834 -0.222377 0.473818
5.74733 9.78944 3.39507 -0.126338 -0.273677 0.028355
3.85200 11.78726 6.09897 0.020670 -0.035223 -0.008052
3.71968 14.01373 10.17949 -0.027965 -0.041324 -0.043449
5.79801 11.81676 7.44732 0.004411 -0.009515 0.024775
5.77113 13.61921 9.10208 -0.011063 -0.076094 0.025277
3.83155 6.00516 10.10567 -0.009246 -0.948349 1.432910
5.74733 6.00516 8.85954 0.758482 0.483766 -0.528285
5.74733 7.85188 7.44401 -0.146247 0.021023 0.078805
3.83155 9.78944 10.15150 -0.495846 -0.321519 0.469638
5.74733 9.78944 8.81370 -0.166695 -0.136807 -1.183237
0.65076 16.60895 8.69323 -0.059373 0.159049 -0.182224
3.63641 16.83035 5.19597 0.313959 0.152362 0.204083
1.42376 15.26375 7.86620 0.102056 -0.056798 0.001454
3.96425 15.24585 5.55264 -0.164261 -0.189107 -0.168117
0.13528 15.06010 5.54816 0.044883 0.137349 0.096185
2.04661 14.99297 2.31394 -0.048903 0.143350 0.037934
0.15851 14.97740 0.62584 -0.051670 0.058815 0.031974
5.82985 14.95591 2.24456 -0.089050 0.063718 -0.056555
3.84513 15.28877 0.42643 -0.083550 0.107938 0.075384
5.39528 12.03140 10.11335 -0.014553 0.016943 0.029409
7.54191 4.64355 5.74139 -0.015445 0.200585 0.055344
1.88063 4.64031 2.38978 0.069441 0.035737 0.036968
1.37395 4.48608 8.58322 0.020614 0.027731 0.007826
5.95641 4.61991 2.48756 0.006320 0.010463 0.023743
3.91149 4.67656 0.32578 -0.003041 0.014963 -0.012298
6.26858 4.57757 8.16539 -0.005968 0.021347 -0.015205
5.00573 17.56544 3.86493 -0.018488 -0.021467 0.056848
6.02175 15.63206 8.13029 0.041813 0.132624 -0.056649
3.81408 17.87804 6.92983 -0.021582 0.021357 -0.080134
0.35944 18.03472 7.12411 -0.006530 -0.138146 0.202943
0.62880 15.07339 6.42084 -0.081934 -0.012143 -0.101238
1.24831 15.05829 1.66642 0.032103 -0.085732 -0.058321
7.00439 15.05883 1.23082 0.015959 -0.025568 -0.032216
5.04410 15.12598 1.63894 0.058303 -0.027717 0.014451
3.11100 15.32597 1.11816 0.096848 -0.057366 -0.084893
6.18349 11.43917 10.27170 0.005045 -0.008776 0.005710
1.28645 16.66764 4.97252 -0.084687 0.290567 -0.009139
2.06274 16.70311 3.49918 -0.046759 0.192424 -0.057143
7.62728 3.77298 5.32176 0.015712 -0.167521 -0.078968
0.97993 4.37549 2.11818 -0.057903 -0.029602 -0.014314
0.40827 4.35754 8.40555 -0.003029 0.001113 0.002830
5.31914 4.51343 1.73914 -0.007624 0.002198 -0.009107
3.13903 4.57483 0.93928 0.003362 -0.000567 -0.001649
6.55101 4.62162 7.20454 -0.000519 -0.001183 0.019740
2.12868 19.48253 4.42584 -0.048732 -0.597796 0.011045
2.09705 17.05263 4.46533 0.047543 0.185144 -0.027289
-----------------------------------------------------------------------------------
total drift: 0.001081 0.022562 -0.009711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.8473953647 eV
energy without entropy= -387.7521222031 energy(sigma->0) = -387.81563764
d Force = 0.2315161E-01[ 0.189E-01, 0.274E-01] d Energy = 0.2212763E-01 0.102E-02
d Force = 0.1490304E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1490314E+02-0.934E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022128 1 .order -0.023152 -0.027444 -0.018859
(g-gl).g = 0.820E-01 g.g = 0.745E-01 gl.gl = 0.116E+00
g(Force) = 0.745E-01 g(Stress)= 0.000E+00 ortho =-0.274E-03
gamma = 0.70363
trial = 0.36935
opt step = 1.18078 (harmonic = 1.18078) maximal distance =0.07900920
next E = -387.869135 (d E = -0.04387)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.9415414E-02 (-0.1197054E+01)
number of electron 292.0000002 magnetization -0.0531238
augmentation part -3.3696843 magnetization 0.1284256
free energy = -0.387837979663E+03 energy without entropy= -0.387750683988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.5205435E+00 (-0.4446897E+00)
number of electron 292.0000011 magnetization -0.0596226
augmentation part -3.2950578 magnetization 0.4165326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1856
0.1856
free energy = -0.388358523182E+03 energy without entropy= -0.388348101770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.4944188E+00 (-0.8254454E-01)
number of electron 292.0000003 magnetization -0.0732201
augmentation part -3.3636318 magnetization 0.1595234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
0.7897 0.1540
free energy = -0.387864104418E+03 energy without entropy= -0.387775406038E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1112970E-01 (-0.7031391E-02)
number of electron 292.0000005 magnetization -0.0752637
augmentation part -3.3531725 magnetization 0.4735036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
0.8086 0.1531 0.0550
free energy = -0.387875234115E+03 energy without entropy= -0.387779695633E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.4173604E-02 (-0.4065166E-03)
number of electron 292.0000005 magnetization -0.0798639
augmentation part -3.3542419 magnetization 0.5877543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
0.6854 0.6854 0.1496 0.1022
free energy = -0.387879407719E+03 energy without entropy= -0.387788872311E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.1172793E-01 (-0.2282723E-02)
number of electron 292.0000004 magnetization -0.1058623
augmentation part -3.3624402 magnetization 0.2357116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
1.2011 1.2011 0.5117 0.1495 0.1032
free energy = -0.387867679791E+03 energy without entropy= -0.387772666817E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.5493578E-04 (-0.5671166E-03)
number of electron 292.0000004 magnetization -0.1298573
augmentation part -3.3618117 magnetization 0.1533789
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.4485 1.4485 0.6184 0.6184 0.1495 0.1032
free energy = -0.387867624855E+03 energy without entropy= -0.387771903072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1587879E-03 (-0.2636284E-03)
number of electron 292.0000004 magnetization -0.1480461
augmentation part -3.3623249 magnetization 0.1915631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
2.0700 0.9272 0.9272 0.6217 0.6217 0.1495 0.1032
free energy = -0.387867783643E+03 energy without entropy= -0.387771756268E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.1658270E-03 (-0.1619117E-03)
number of electron 292.0000004 magnetization -0.1622592
augmentation part -3.3604505 magnetization 0.1996709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.2777 0.9743 0.9743 0.8217 0.5460 0.5460 0.1495 0.1032
free energy = -0.387867617816E+03 energy without entropy= -0.387771043002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1506287E-05 (-0.8596247E-04)
number of electron 292.0000004 magnetization -0.1787360
augmentation part -3.3622338 magnetization 0.1995622
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.2994 1.1131 1.1131 0.1032 0.1495 0.6638 0.6638 0.6514 0.4330
free energy = -0.387867619323E+03 energy without entropy= -0.387771416438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.8102667E-04 (-0.4963028E-04)
number of electron 292.0000004 magnetization -0.1858567
augmentation part -3.3614283 magnetization 0.2178298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.3012 1.1360 1.1360 0.1032 0.1495 0.6375 0.6375 0.7185 0.4023 0.4023
free energy = -0.387867538296E+03 energy without entropy= -0.387771064958E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2862786E-05 (-0.8050289E-05)
number of electron 292.0000004 magnetization -0.1858567
augmentation part -3.3614283 magnetization 0.2178298
free energy = -0.387867535433E+03 energy without entropy= -0.387771144020E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1145 2 -89.3591 3 -88.9552 4 -89.4210 5 -89.5276
6 -89.5407 7 -89.1896 8 -89.1003 9 -89.2188 10 -89.1213
11 -89.0962 12 -89.2271 13 -89.3444 14 -89.5065 15 -90.0241
16 -89.2144 17 -89.4601 18 -89.2421 19 -89.2897 20 -89.3751
21 -89.6826 22 -89.0171 23 -89.4718 24 -89.2596 25 -89.3417
26 -89.0779 27 -89.0581 28 -89.3763 29 -89.1241 30 -89.2671
31 -89.3388 32 -89.1732 33 -89.3791 34 -89.6099 35 -90.0092
36 -89.3895 37 -89.0087 38 -89.2291 39 -89.5113 40 -90.4430
41 -76.2404 42 -76.3476 43 -75.8376 44 -76.3405 45 -76.3177
46 -76.4679 47 -76.2579 48 -77.0354 49 -76.9110 50 -76.5603
51 -76.6356 52 -76.0668 53 -76.1945 54 -76.8304 55 -95.7094
56 -95.7461 57 -95.7688 58 -95.1933 59 -39.3194 60 -39.2306
61 -39.3230 62 -39.7230 63 -39.5199 64 -40.9121 65 -38.7059
66 -38.8932 67 -40.9706 68 -40.5679 69 -40.2325 70 -39.7410
71 -39.8250 72 -40.2002 73 -36.4160 74 -68.8199
E-fermi : -0.0803 XC(G=0): -5.4372 alpha+bet : -5.6561
Fermi energy: -0.0803480910
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.3054 1.00000
3 -21.1893 1.00000
4 -20.9763 1.00000
5 -20.7965 1.00000
6 -20.7202 1.00000
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102 -3.4197 1.00000
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139 -0.9041 1.00000
140 -0.8451 1.00000
141 -0.8268 1.00000
142 -0.6399 1.00028
143 -0.4540 1.01195
144 -0.2067 0.93365
145 -0.0519 0.38098
146 -0.0436 0.34748
147 0.0171 0.13705
148 0.3796 -0.00270
149 0.4493 -0.00058
150 0.7583 -0.00000
151 1.1321 -0.00000
152 1.2859 -0.00000
153 1.3777 -0.00000
154 1.4795 -0.00000
155 1.5784 -0.00000
156 1.6093 -0.00000
157 1.6690 -0.00000
158 1.6952 -0.00000
159 1.8218 -0.00000
160 1.9468 -0.00000
161 2.0717 -0.00000
162 2.1695 -0.00000
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164 2.2583 -0.00000
165 2.2758 -0.00000
166 2.3174 -0.00000
167 2.6197 -0.00000
168 2.6693 -0.00000
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170 2.8634 -0.00000
171 2.9422 -0.00000
172 3.0456 -0.00000
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174 3.1414 -0.00000
175 3.1704 -0.00000
176 3.2422 -0.00000
177 3.2922 -0.00000
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180 3.4970 -0.00000
181 3.5475 -0.00000
182 3.6497 -0.00000
183 3.7276 -0.00000
184 3.7618 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5439 1.00000
2 -21.3041 1.00000
3 -21.0723 1.00000
4 -20.9751 1.00000
5 -20.9261 1.00000
6 -20.7929 1.00000
7 -20.7215 1.00000
8 -20.4206 1.00000
9 -20.3982 1.00000
10 -20.3542 1.00000
11 -20.1940 1.00000
12 -20.1667 1.00000
13 -20.0423 1.00000
14 -19.8345 1.00000
15 -16.7996 1.00000
16 -15.8120 1.00000
17 -15.5567 1.00000
18 -15.4132 1.00000
19 -14.9515 1.00000
20 -11.3104 1.00000
21 -10.9941 1.00000
22 -10.8639 1.00000
23 -10.5788 1.00000
24 -10.4847 1.00000
25 -10.2933 1.00000
26 -10.2674 1.00000
27 -10.1429 1.00000
28 -10.0190 1.00000
29 -10.0162 1.00000
30 -9.8414 1.00000
31 -9.8112 1.00000
32 -9.6741 1.00000
33 -9.6144 1.00000
34 -9.5697 1.00000
35 -9.3195 1.00000
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37 -9.1154 1.00000
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61 -6.1869 1.00000
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99 -3.7038 1.00000
100 -3.6539 1.00000
101 -3.6121 1.00000
102 -3.4324 1.00000
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104 -3.3614 1.00000
105 -3.3278 1.00000
106 -3.3059 1.00000
107 -3.2199 1.00000
108 -3.1880 1.00000
109 -3.1347 1.00000
110 -3.1134 1.00000
111 -3.0592 1.00000
112 -2.9694 1.00000
113 -2.9087 1.00000
114 -2.8778 1.00000
115 -2.7617 1.00000
116 -2.7360 1.00000
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118 -2.6270 1.00000
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120 -2.5639 1.00000
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122 -2.4127 1.00000
123 -2.3618 1.00000
124 -2.3140 1.00000
125 -2.2640 1.00000
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128 -2.0594 1.00000
129 -1.9933 1.00000
130 -1.8435 1.00000
131 -1.7644 1.00000
132 -1.6894 1.00000
133 -1.6365 1.00000
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142 -0.9043 1.00000
143 -0.6623 1.00015
144 -0.6362 1.00030
145 -0.4709 1.00929
146 -0.1452 0.75910
147 -0.0528 0.38472
148 0.0102 0.15687
149 0.4377 -0.00077
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -21.1889 1.00000
4 -20.9779 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29989.01735-35138.38430 29875.97986 30.63932 236.44357 -98.54441
Hartree 33428.97000-30171.64270 33066.88004 36.13807 156.16023 -69.28288
E(xc) -1101.99767 -1101.70530 -1100.80671 0.07546 0.02167 -0.21601
Local -67392.48695 61349.77276-66886.28318 -65.91647 -380.44584 169.60296
n-local 1468.36659 1463.70028 1462.69169 -0.73275 4.47538 3.49729
augment -217.04403 -214.69616 -216.18817 1.09206 -1.73388 -0.99671
Kinetic 3716.92197 3685.51595 3681.54823 -2.30156 -17.47087 -5.08729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.3153538 -10.8713687 0.3898597 -1.0058652 -2.5497413 -1.0270629
in kB 6.3342806 -8.2813433 0.2969784 -0.7662251 -1.9422838 -0.7823726
external PRESSURE = -0.5500281 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.373E+02 -.956E+02 -.259E+02 -.420E+02 0.960E+02 0.305E+02 0.487E+01 -.377E+00 -.473E+01 -.890E-03 0.114E-01 0.199E-02
-.577E+02 0.555E+02 -.899E+01 0.633E+02 -.597E+02 0.101E+02 -.549E+01 0.421E+01 -.114E+01 0.152E-02 0.524E-02 -.194E-02
0.529E+02 -.907E+02 -.126E+02 -.583E+02 0.888E+02 0.158E+02 0.564E+01 0.229E+01 -.327E+01 0.700E-02 0.207E-01 -.321E-02
0.133E+02 -.989E+02 0.686E+02 -.136E+02 0.970E+02 -.748E+02 0.466E+00 0.221E+01 0.653E+01 0.783E-03 0.205E-01 0.928E-02
-.907E+01 0.179E+03 0.330E+02 0.975E+01 -.186E+03 -.362E+02 -.710E+00 0.734E+01 0.331E+01 0.231E-03 -.900E-02 -.108E-02
0.715E+02 0.125E+03 0.284E+02 -.789E+02 -.128E+03 -.308E+02 0.740E+01 0.238E+01 0.234E+01 0.390E-03 -.739E-02 0.919E-03
0.531E+02 0.115E+03 0.429E+01 -.606E+02 -.116E+03 -.563E+01 0.746E+01 0.125E+01 0.133E+01 0.826E-03 -.701E-02 -.711E-03
0.349E+02 0.112E+03 0.514E+02 -.398E+02 -.113E+03 -.574E+02 0.492E+01 0.103E+01 0.596E+01 0.128E-03 -.679E-02 0.857E-03
0.530E+02 0.111E+03 -.353E+02 -.589E+02 -.112E+03 0.402E+02 0.589E+01 0.100E+01 -.483E+01 0.129E-02 -.656E-02 -.502E-03
0.929E+00 0.954E+02 0.594E+02 0.111E+01 -.953E+02 -.664E+02 -.204E+01 -.102E+00 0.698E+01 -.765E-03 -.673E-02 0.115E-02
0.503E+01 -.116E+03 0.117E+02 -.509E+01 0.115E+03 -.117E+02 0.188E-01 -.556E-01 -.531E-02 -.555E-03 -.657E-03 0.810E-03
0.616E+02 -.589E+03 0.742E+02 -.606E+02 0.605E+03 -.725E+02 -.130E+01 -.155E+02 -.188E+01 0.773E-02 0.141E+00 0.233E-02
-----------------------------------------------------------------------------------------------
0.128E+03 0.302E+02 0.355E+02 0.995E-13 0.227E-12 0.156E-12 -.128E+03 -.315E+02 -.354E+02 -.295E-01 0.129E+01 -.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.15695 11.68389 0.78655 0.018089 -0.013756 0.018005
0.07883 13.66143 4.67006 0.008233 0.080284 0.084282
2.11615 11.67384 2.05513 0.010855 0.067791 0.085993
2.02499 13.64169 3.32280 -0.019922 -0.123874 -0.007736
0.00000 6.00516 4.68704 -0.257201 -0.187178 1.058788
1.91578 6.00516 3.44091 0.227029 -0.618237 -1.095523
0.00000 7.85188 0.68394 -0.015613 -0.187079 -0.709114
1.91578 7.85188 2.02538 -0.180694 0.496187 0.039991
0.00000 9.78944 4.73287 0.035715 -0.107735 0.292878
1.91578 9.78944 3.39507 0.221436 -0.266083 -0.066310
0.03724 11.73937 6.06373 -0.015449 0.093749 -0.102764
0.08296 13.69327 10.36642 0.044989 -0.042709 -0.112637
1.93251 11.82895 7.50429 -0.015600 0.004416 0.049604
1.81370 13.89501 8.80430 0.013454 -0.025447 0.047995
1.91578 6.00516 8.85954 -0.507541 0.416123 0.111803
0.00000 7.85188 6.10257 0.032664 0.306866 -0.358694
1.91578 7.85188 7.44401 0.090399 -0.011918 -0.239981
0.00000 9.78944 10.15150 0.384929 -0.328593 0.635206
1.91578 9.78944 8.81370 0.095825 0.274907 -0.369043
3.99698 11.85245 0.47300 -0.060822 0.013555 0.030622
3.90671 13.77626 4.74802 -0.027108 0.258938 0.071368
5.78572 11.70759 2.10485 -0.009467 -0.001138 0.012792
5.79017 13.67697 3.34213 0.089750 -0.098694 -0.002752
3.83155 6.00516 4.68704 -0.029357 0.652426 1.470201
5.74733 6.00516 3.44091 -0.037312 -0.535594 -1.222296
3.83155 7.85188 0.68394 -0.018168 0.602755 -0.297826
5.74733 7.85188 2.02538 0.134491 0.467877 -0.012864
3.83155 9.78944 4.73287 0.007222 -0.193464 0.482059
5.74733 9.78944 3.39507 -0.126210 -0.242824 0.009957
3.85459 11.79284 6.10206 0.008181 -0.068383 -0.054047
3.71878 14.01752 10.17532 -0.009057 -0.007811 0.020454
5.79619 11.81991 7.44896 0.029157 -0.042413 0.032824
5.76883 13.61827 9.09988 -0.008167 -0.011443 0.014392
3.83155 6.00516 10.10567 -0.006700 -0.953195 1.436002
5.74733 6.00516 8.85954 0.762028 0.484890 -0.524165
5.74733 7.85188 7.44401 -0.147349 0.026509 0.075011
3.83155 9.78944 10.15150 -0.483598 -0.286138 0.482000
5.74733 9.78944 8.81370 -0.167934 -0.128799 -1.183715
0.66327 16.60572 8.69548 -0.124075 0.173564 -0.115823
3.64955 16.83209 5.20983 0.219132 0.502356 -0.188941
1.42692 15.26872 7.86585 0.150489 -0.167219 -0.015692
3.96234 15.25935 5.55379 -0.102557 -0.612696 -0.134052
0.11868 15.06064 5.55475 0.113028 -0.012767 0.044581
2.04845 14.99480 2.31037 -0.171879 0.148035 -0.064307
0.15705 14.98074 0.62107 -0.151707 0.083063 0.171345
5.82840 14.95388 2.24264 -0.054120 0.106517 -0.102515
3.84920 15.29563 0.42444 -0.189915 0.025317 0.094367
5.39816 12.03993 10.11392 -0.103817 -0.023956 0.069217
7.54134 4.64757 5.74323 0.024296 -0.236914 -0.113076
1.88211 4.64048 2.38903 0.019122 0.022478 0.029338
1.37355 4.48598 8.58394 0.067583 0.032980 0.014641
5.95644 4.61977 2.48725 0.017667 0.017807 0.047537
3.91215 4.67655 0.32628 -0.000919 0.019647 -0.020835
6.26823 4.57759 8.16514 -0.005594 0.021363 -0.019569
5.02354 17.56177 3.85757 -0.156641 -0.073205 0.239843
6.01363 15.63010 8.12427 0.072890 0.105300 -0.018587
3.81667 17.87699 6.94104 -0.005821 0.072551 -0.054879
0.35443 18.02914 7.13517 0.003932 -0.074750 0.142764
0.63019 15.06741 6.41873 -0.132083 0.022831 -0.162445
1.24767 15.04574 1.65489 0.115526 -0.044189 0.027811
6.99865 15.05727 1.22959 0.129610 -0.019643 -0.088525
5.04337 15.12786 1.63675 0.044953 -0.030468 0.009858
3.11060 15.32043 1.11733 0.178289 -0.027729 -0.135289
6.17653 11.43919 10.27535 0.076570 -0.034278 -0.002120
1.27265 16.72194 4.96438 0.239535 0.381672 -0.079374
2.05300 16.73850 3.48739 0.090692 0.293722 0.283859
7.62768 3.76851 5.32019 -0.023584 0.226353 0.109933
0.98031 4.37343 2.11916 -0.009067 -0.013054 -0.001394
0.40914 4.35723 8.40602 -0.047360 -0.003721 -0.004727
5.31915 4.51329 1.73951 -0.021972 0.000216 -0.027560
3.13914 4.57450 0.93886 -0.000108 -0.000625 0.002432
6.55143 4.62176 7.20420 -0.003222 0.003115 0.029870
2.12868 19.48253 4.42584 -0.046278 -0.671056 0.011003
2.11139 17.07890 4.46524 -0.283774 0.022616 -0.181447
-----------------------------------------------------------------------------------
total drift: 0.001058 0.015852 -0.004276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.8675354331 eV
energy without entropy= -387.7711440201 energy(sigma->0) = -387.83540496
d Force = 0.2040965E-01[-0.613E-03, 0.414E-01] d Energy = 0.2014007E-01 0.270E-03
d Force = 0.3276523E+02[ 0.328E+02, 0.327E+02] d Ewald = 0.3276629E+02-0.106E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1641919E-01 (-0.1880003E+00)
number of electron 292.0000005 magnetization -0.2030003
augmentation part -3.3631210 magnetization 0.1891296
free energy = -0.387883957482E+03 energy without entropy= -0.387789637235E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1189384E+00 (-0.7533735E-01)
number of electron 292.0000011 magnetization -0.2066821
augmentation part -3.3060040 magnetization 0.4362507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0971
0.0971
free energy = -0.388002895910E+03 energy without entropy= -0.387961766668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.1196229E+00 (-0.4957752E-01)
number of electron 292.0000005 magnetization -0.2241516
augmentation part -3.3609911 magnetization 0.1975834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
0.8680 0.0875
free energy = -0.387883273058E+03 energy without entropy= -0.387789087019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.5080504E-02 (-0.6560504E-03)
number of electron 292.0000006 magnetization -0.2373822
augmentation part -3.3582986 magnetization 0.2199656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4452
0.0870 0.7591 0.4895
free energy = -0.387888353561E+03 energy without entropy= -0.387790863563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.6635992E-03 (-0.3758913E-03)
number of electron 292.0000006 magnetization -0.2394478
augmentation part -3.3589473 magnetization 0.0814198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
0.8708 0.8708 0.0871 0.0939
free energy = -0.387889017161E+03 energy without entropy= -0.387794445139E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1014353E-02 (-0.2031098E-03)
number of electron 292.0000006 magnetization -0.2727863
augmentation part -3.3592720 magnetization 0.1703140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
1.5156 1.1500 0.5265 0.0871 0.0990
free energy = -0.387888002808E+03 energy without entropy= -0.387791961370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1392873E-03 (-0.2166005E-03)
number of electron 292.0000006 magnetization -0.2967677
augmentation part -3.3586949 magnetization 0.2537662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
1.9234 1.1275 0.7383 0.0871 0.4126 0.0989
free energy = -0.387888142095E+03 energy without entropy= -0.387791604959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2413922E-03 (-0.9427607E-04)
number of electron 292.0000006 magnetization -0.3162663
augmentation part -3.3586720 magnetization 0.2585167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.0630 1.0064 0.8488 0.8488 0.0871 0.4053 0.0989
free energy = -0.387887900703E+03 energy without entropy= -0.387792279103E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1543466E-03 (-0.5121938E-04)
number of electron 292.0000006 magnetization -0.3263638
augmentation part -3.3589387 magnetization 0.2760370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
2.0612 0.9487 0.8867 0.8867 0.0871 0.4046 0.0989 0.2042
free energy = -0.387887746357E+03 energy without entropy= -0.387792580634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.5161801E-04 (-0.1105150E-04)
number of electron 292.0000006 magnetization -0.2905962
augmentation part -3.3590502 magnetization 0.3257811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
2.0793 0.9451 0.8757 0.8757 0.0871 0.4023 0.4023 0.0989 0.4236
free energy = -0.387887694739E+03 energy without entropy= -0.387792784274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1637782E-03 (-0.1099754E-03)
number of electron 292.0000006 magnetization -0.1933949
augmentation part -3.3591750 magnetization 0.3733680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.9248 2.1557 0.8137 0.8137 0.7891 0.7891 0.0871 0.0989 0.4263 0.3905
free energy = -0.387887858517E+03 energy without entropy= -0.387792035623E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3007553E-03 (-0.8284684E-03)
number of electron 292.0000006 magnetization -0.0324861
augmentation part -3.3594880 magnetization 0.3963763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
10.7220 2.2806 1.0439 1.0439 0.0871 0.0989 0.7804 0.6613 0.6613 0.4151
0.4939
free energy = -0.387888159272E+03 energy without entropy= -0.387790987870E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4523942E-03 (-0.2597671E-02)
number of electron 292.0000006 magnetization 0.0810238
augmentation part -3.3598538 magnetization 0.2823634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0621
15.8309 2.3494 1.1645 1.1645 0.0871 0.0989 0.7939 0.7939 0.7715 0.7715
0.4081 0.5114
free energy = -0.387888611666E+03 energy without entropy= -0.387792722557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.4536781E-03 (-0.1303683E-02)
number of electron 292.0000006 magnetization 0.2850230
augmentation part -3.3603981 magnetization 0.3375709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3494
20.9552 2.3657 1.2010 1.2010 0.0871 0.0989 0.8565 0.8565 0.7300 0.7300
0.4113 0.5579 0.4911
free energy = -0.387889065344E+03 energy without entropy= -0.387796789760E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.2886617E-03 (-0.3221788E-02)
number of electron 292.0000006 magnetization 0.2510962
augmentation part -3.3598068 magnetization 0.0567525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
15.2844 2.3883 0.9694 1.2393 1.2393 0.0871 0.0989 0.8215 0.8215 0.7672
0.7672 0.4094 0.5642 0.4916
free energy = -0.387888776683E+03 energy without entropy= -0.387804315550E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.2619931E-03 (-0.1614831E-03)
number of electron 292.0000006 magnetization 0.2137631
augmentation part -3.3600476 magnetization 0.0526650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
13.8635 2.3924 1.5509 1.2527 1.2527 0.8375 0.8375 0.7924 0.7924 0.0871
0.0989 0.5749 0.4097 0.4410 0.1997
free energy = -0.387889038676E+03 energy without entropy= -0.387803128528E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.7719308E-04 (-0.7846387E-04)
number of electron 292.0000006 magnetization 0.1131667
augmentation part -3.3600091 magnetization -0.0131889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
8.9587 4.3287 2.4355 1.3539 1.3539 0.0989 0.0871 0.8477 0.8477 0.7721
0.7721 0.6107 0.6107 0.4093 0.3983 0.3983
free energy = -0.387889115869E+03 energy without entropy= -0.387801804079E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1238089E-03 (-0.4665979E-03)
number of electron 292.0000006 magnetization -0.0728599
augmentation part -3.3596274 magnetization -0.1113780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
7.5966 7.5966 2.4802 1.5194 1.5194 0.0989 0.0871 0.9116 0.9116 0.7794
0.7794 0.6651 0.6651 0.6085 0.4093 0.4239 0.4239
free energy = -0.387889239678E+03 energy without entropy= -0.387798761929E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1852033E-03 (-0.1723989E-02)
number of electron 292.0000006 magnetization -0.3204941
augmentation part -3.3590982 magnetization -0.1845770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
8.4502 8.4502 2.5016 1.6386 1.6386 0.0989 0.0871 0.9779 0.9779 0.8320
0.8320 0.7620 0.7620 0.6690 0.5660 0.4093 0.4045 0.4045
free energy = -0.387889424881E+03 energy without entropy= -0.387794304259E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.6635012E-03 (-0.4207795E-02)
number of electron 292.0000006 magnetization -0.2098978
augmentation part -3.3582311 magnetization 0.1847326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
7.9508 7.9508 2.5207 1.6628 1.6628 0.5862 1.0025 1.0025 0.0989 0.0871
0.8187 0.8187 0.7679 0.7679 0.6592 0.5842 0.4093 0.4089 0.4089
free energy = -0.387890088382E+03 energy without entropy= -0.387792361297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.2567588E-03 (-0.9386260E-03)
number of electron 292.0000006 magnetization -0.1234613
augmentation part -3.3582678 magnetization 0.1507243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
7.2635 7.2635 2.5573 1.3501 1.6433 1.6433 0.0989 0.0871 0.9928 0.9928
0.8256 0.8256 0.7666 0.7666 0.6631 0.5736 0.4093 0.4056 0.4056 0.3363
free energy = -0.387889831623E+03 energy without entropy= -0.387792713693E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.2493416E-03 (-0.5499290E-03)
number of electron 292.0000006 magnetization 0.0512950
augmentation part -3.3585358 magnetization 0.2349257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
14.4372 3.1408 3.1408 2.6026 1.6338 1.6338 1.0199 1.0199 0.8270 0.8270
0.0989 0.0871 0.7636 0.7636 0.6518 0.6003 0.4093 0.5198 0.5198 0.4120
0.4120
free energy = -0.387889582282E+03 energy without entropy= -0.387793656857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3914292E-03 (-0.1944789E-02)
number of electron 292.0000006 magnetization 0.3182267
augmentation part -3.3587269 magnetization 0.3186110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
23.3734 2.9990 2.9990 2.6124 1.6161 1.6161 1.0962 1.0962 0.0989 0.8205
0.8205 0.0871 0.7673 0.7673 0.6375 0.6375 0.6853 0.5556 0.4086 0.4086
0.4093 0.4983
free energy = -0.387889190853E+03 energy without entropy= -0.387797503293E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.1486760E-02 (-0.4119389E-02)
number of electron 292.0000006 magnetization 0.3306631
augmentation part -3.3585393 magnetization 0.0850802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
23.9881 2.9990 2.9990 2.6130 1.6145 1.6145 1.1002 1.1002 0.0989 0.0871
0.8198 0.8198 0.7660 0.7660 0.6355 0.6355 0.6890 0.5534 0.4093 0.4953
0.4085 0.4085 0.0440
free energy = -0.387887704093E+03 energy without entropy= -0.387805394375E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1821952E-04 (-0.1412995E-03)
number of electron 292.0000006 magnetization 0.3371320
augmentation part -3.3591258 magnetization 0.0799525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
23.9043 3.0319 3.0319 2.6416 1.5632 1.5632 1.1208 1.1208 0.8331 0.8331
0.7927 0.7927 0.0989 0.0871 0.6380 0.5868 0.5868 0.4093 0.4111 0.4111
0.4396 0.4396 0.2810 0.2810
free energy = -0.387887722312E+03 energy without entropy= -0.387805890554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.2092942E-04 (-0.1083424E-04)
number of electron 292.0000006 magnetization 0.3711434
augmentation part -3.3588656 magnetization 0.1066177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
25.9070 3.0885 3.0885 2.6298 1.5955 1.5955 1.1444 1.1444 0.5938 0.5938
0.0989 0.0871 0.8293 0.8293 0.8309 0.8309 0.5477 0.5477 0.6266 0.5558
0.5558 0.4093 0.4056 0.4056 0.2212
free energy = -0.387887701383E+03 energy without entropy= -0.387806146859E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.3400886E-03 (-0.5440297E-04)
number of electron 292.0000006 magnetization 0.3793630
augmentation part -3.3584440 magnetization 0.0859975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
26.0684 3.0797 3.0797 2.6279 1.5933 1.5933 1.1466 1.1466 0.5722 0.5722
0.8290 0.8290 0.0989 0.0871 0.8275 0.8275 0.6246 0.4093 0.5578 0.5578
0.5343 0.5343 0.4043 0.4043 0.1163 0.2398
free energy = -0.387887361294E+03 energy without entropy= -0.387807115056E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.1043961E-03 (-0.7232405E-05)
number of electron 292.0000006 magnetization 0.3848370
augmentation part -3.3584588 magnetization 0.0845792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
26.3899 3.0988 3.0988 2.6348 1.5627 1.5627 0.8132 0.8132 1.2005 1.2005
0.0989 0.8280 0.8280 0.8072 0.8072 0.0871 0.5622 0.5622 0.6305 0.5790
0.5790 0.4209 0.4209 0.4091 0.4067 0.3467 0.3467
free energy = -0.387887256898E+03 energy without entropy= -0.387807338889E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.6667608E-04 (-0.2800658E-05)
number of electron 292.0000006 magnetization 0.3759323
augmentation part -3.3582769 magnetization 0.0715250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
25.6025 3.0084 3.0084 2.6123 1.1400 1.6295 1.6295 1.1693 1.1693 1.1517
1.1517 0.0989 0.0871 0.8426 0.8426 0.7875 0.7875 0.6993 0.6993 0.6495
0.5495 0.5495 0.5348 0.4093 0.4107 0.4107 0.2859 0.2859
free energy = -0.387887190222E+03 energy without entropy= -0.387807452864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.1891552E-03 (-0.3920663E-04)
number of electron 292.0000006 magnetization 0.4088677
augmentation part -3.3592436 magnetization 0.1103480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
26.8946 2.9864 2.9864 2.6260 1.4146 1.4434 1.4434 1.6129 1.6129 1.1929
1.1929 0.0989 0.8766 0.8766 0.0871 0.7827 0.7827 0.7566 0.7566 0.6223
0.5645 0.5210 0.5210 0.4095 0.4095 0.4093 0.4802 0.2812 0.2812
free energy = -0.387887379377E+03 energy without entropy= -0.387807464285E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.3475956E-03 (-0.1072809E-03)
number of electron 292.0000006 magnetization 0.4153064
augmentation part -3.3596693 magnetization 0.0896907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
26.9346 3.0451 3.0451 2.6270 1.5010 1.4992 1.4992 1.6229 1.6229 1.1742
1.1742 0.0989 0.8735 0.8735 0.0871 0.7752 0.7752 0.7594 0.7594 0.6444
0.5555 0.4727 0.4727 0.4089 0.4089 0.4093 0.4575 0.4453 0.2811 0.2811
free energy = -0.387887031782E+03 energy without entropy= -0.387808474399E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.8727615E-04 (-0.1248249E-04)
number of electron 292.0000006 magnetization 0.4176153
augmentation part -3.3600851 magnetization 0.0859309
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
27.3046 2.9689 2.9689 2.6228 1.3912 1.5068 1.5068 1.6398 1.6398 1.1737
1.1737 0.5115 0.8800 0.8800 0.0989 0.7910 0.7910 0.0871 0.7675 0.7675
0.6369 0.5496 0.5496 0.5475 0.4095 0.4095 0.4093 0.4769 0.4769 0.2816
0.2816
free energy = -0.387886944506E+03 energy without entropy= -0.387808690265E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7826091E-05 (-0.8890190E-06)
number of electron 292.0000006 magnetization 0.4176153
augmentation part -3.3600851 magnetization 0.0859309
free energy = -0.387886936680E+03 energy without entropy= -0.387808762293E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.1057 2 -89.3509 3 -88.9404 4 -89.4063 5 -89.5134
6 -89.5117 7 -89.2183 8 -89.0955 9 -89.2123 10 -89.1149
11 -89.0899 12 -89.2193 13 -89.3360 14 -89.4944 15 -90.0150
16 -89.2144 17 -89.4693 18 -89.2479 19 -89.2852 20 -89.3627
21 -89.6643 22 -89.0017 23 -89.4593 24 -89.2107 25 -89.3090
26 -89.0721 27 -89.0509 28 -89.3505 29 -89.1174 30 -89.2519
31 -89.3274 32 -89.1646 33 -89.3692 34 -89.5988 35 -89.9967
36 -89.4030 37 -89.0036 38 -89.2266 39 -89.5051 40 -90.4928
41 -76.2282 42 -76.3580 43 -75.8211 44 -76.3108 45 -76.3058
46 -76.4488 47 -76.2390 48 -77.0343 49 -76.8792 50 -76.5312
51 -76.6472 52 -76.0224 53 -76.1844 54 -76.8196 55 -95.7469
56 -95.7263 57 -95.8137 58 -95.2217 59 -39.3367 60 -39.2107
61 -39.3279 62 -39.7263 63 -39.5354 64 -40.8941 65 -38.7388
66 -38.9271 67 -40.9831 68 -40.5418 69 -40.2192 70 -39.7142
71 -39.8137 72 -40.1953 73 -36.4151 74 -68.8489
E-fermi : -0.0686 XC(G=0): -5.4765 alpha+bet : -5.6561
Fermi energy: -0.0685504959
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5380 1.00000
2 -21.2956 1.00000
3 -21.1772 1.00000
4 -20.9686 1.00000
5 -20.7777 1.00000
6 -20.7153 1.00000
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10 -20.3935 1.00000
11 -20.3395 1.00000
12 -20.1549 1.00000
13 -19.9267 1.00000
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100 -3.5631 1.00000
101 -3.4963 1.00000
102 -3.4220 1.00000
103 -3.3663 1.00000
104 -3.3391 1.00000
105 -3.2860 1.00000
106 -3.2030 1.00000
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110 -2.9700 1.00000
111 -2.9082 1.00000
112 -2.8847 1.00000
113 -2.8513 1.00000
114 -2.7663 1.00000
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116 -2.6272 1.00000
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120 -2.3212 1.00000
121 -2.2826 1.00000
122 -2.2515 1.00000
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124 -1.9794 1.00000
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127 -1.8680 1.00000
128 -1.7695 1.00000
129 -1.7291 1.00000
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133 -1.4604 1.00000
134 -1.4425 1.00000
135 -1.3939 1.00000
136 -1.1944 1.00000
137 -1.1651 1.00000
138 -1.0678 1.00000
139 -0.9409 1.00000
140 -0.8454 1.00000
141 -0.8190 1.00000
142 -0.6372 1.00022
143 -0.4497 1.01072
144 -0.2083 0.95949
145 -0.1364 0.76961
146 -0.0433 0.39396
147 0.0084 0.19973
148 0.3313 -0.00802
149 0.4338 -0.00110
150 0.7498 -0.00000
151 1.1363 -0.00000
152 1.2888 -0.00000
153 1.3801 -0.00000
154 1.4865 -0.00000
155 1.5809 -0.00000
156 1.6155 -0.00000
157 1.6732 -0.00000
158 1.6968 -0.00000
159 1.8200 -0.00000
160 1.9449 -0.00000
161 2.0802 -0.00000
162 2.1632 -0.00000
163 2.1752 -0.00000
164 2.2627 -0.00000
165 2.2763 -0.00000
166 2.3154 -0.00000
167 2.6225 -0.00000
168 2.6751 -0.00000
169 2.7487 -0.00000
170 2.8648 -0.00000
171 2.9459 -0.00000
172 3.0540 -0.00000
173 3.1242 -0.00000
174 3.1383 -0.00000
175 3.1750 -0.00000
176 3.2423 -0.00000
177 3.2972 -0.00000
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179 3.4087 -0.00000
180 3.4937 -0.00000
181 3.5481 -0.00000
182 3.6535 -0.00000
183 3.7313 -0.00000
184 3.7641 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5371 1.00000
2 -21.2942 1.00000
3 -21.0600 1.00000
4 -20.9674 1.00000
5 -20.9122 1.00000
6 -20.7745 1.00000
7 -20.7160 1.00000
8 -20.4075 1.00000
9 -20.4062 1.00000
10 -20.3467 1.00000
11 -20.1832 1.00000
12 -20.1462 1.00000
13 -20.0218 1.00000
14 -19.8243 1.00000
15 -16.8146 1.00000
16 -15.8545 1.00000
17 -15.5455 1.00000
18 -15.4566 1.00000
19 -14.9877 1.00000
20 -11.3063 1.00000
21 -10.9863 1.00000
22 -10.8575 1.00000
23 -10.5683 1.00000
24 -10.4747 1.00000
25 -10.2899 1.00000
26 -10.2645 1.00000
27 -10.1365 1.00000
28 -10.0246 1.00000
29 -10.0072 1.00000
30 -9.8308 1.00000
31 -9.8058 1.00000
32 -9.6675 1.00000
33 -9.6088 1.00000
34 -9.5682 1.00000
35 -9.3200 1.00000
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99 -3.6956 1.00000
100 -3.6497 1.00000
101 -3.6061 1.00000
102 -3.4318 1.00000
103 -3.4245 1.00000
104 -3.3596 1.00000
105 -3.3272 1.00000
106 -3.3118 1.00000
107 -3.2186 1.00000
108 -3.1968 1.00000
109 -3.1317 1.00000
110 -3.1197 1.00000
111 -3.0603 1.00000
112 -2.9706 1.00000
113 -2.9192 1.00000
114 -2.8798 1.00000
115 -2.7793 1.00000
116 -2.7346 1.00000
117 -2.6809 1.00000
118 -2.6238 1.00000
119 -2.6127 1.00000
120 -2.5771 1.00000
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122 -2.4096 1.00000
123 -2.3715 1.00000
124 -2.3296 1.00000
125 -2.2736 1.00000
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128 -2.0529 1.00000
129 -1.9970 1.00000
130 -1.8404 1.00000
131 -1.7592 1.00000
132 -1.6890 1.00000
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134 -1.5525 1.00000
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140 -1.2012 1.00000
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142 -0.9040 1.00000
143 -0.6586 1.00012
144 -0.6329 1.00024
145 -0.4753 1.00716
146 -0.2669 1.02427
147 -0.0453 0.40216
148 -0.0125 0.27300
149 0.4070 -0.00196
150 0.8007 -0.00000
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152 1.4140 -0.00000
153 1.4883 -0.00000
154 1.7362 -0.00000
155 1.7708 -0.00000
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184 4.1088 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5378 1.00000
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3 -21.1767 1.00000
4 -20.9701 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29975.68413-35127.75575 29864.06211 27.96128 235.23166 -98.22961
Hartree 33403.53560-30146.65411 33040.74024 34.42049 154.02229 -68.33454
E(xc) -1102.03561 -1101.75201 -1100.85208 0.06433 0.00670 -0.20996
Local -67353.55289 61313.60319-66847.46729 -61.56024 -376.65806 168.18170
n-local 1468.08276 1463.16764 1462.43672 -0.70646 4.59618 3.39621
augment -217.04598 -214.65937 -216.18401 1.07497 -1.72337 -0.99340
Kinetic 3716.88966 3685.84157 3681.57435 -2.08215 -17.60715 -5.12306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.1257644 -11.6407415 0.8781447 -0.8277717 -2.1317494 -1.3126687
in kB 6.1898595 -8.8674186 0.6689331 -0.6305610 -1.6238755 -0.9999348
external PRESSURE = -0.6695420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.397E+02 0.629E+03 0.310E+02 0.674E+02 -.649E+03 -.364E+02 -.277E+02 0.197E+02 0.545E+01 0.456E-03 0.205E+00 -.689E-01
0.684E+02 0.629E+03 -.344E+02 -.720E+02 -.657E+03 0.540E+02 0.360E+01 0.280E+02 -.197E+02 0.400E-01 0.228E+00 0.108E+00
-.110E+03 -.830E+03 0.138E+03 0.112E+03 0.832E+03 -.140E+03 -.223E+01 -.120E+01 0.222E+01 0.115E+00 -.159E+00 -.402E-01
0.655E+02 -.587E+03 -.385E+02 -.669E+02 0.589E+03 0.369E+02 0.144E+01 -.191E+01 0.161E+01 0.647E-05 -.183E+00 0.349E-01
-.390E+02 -.840E+03 -.164E+03 0.392E+02 0.842E+03 0.167E+03 -.325E+00 -.161E+01 -.270E+01 0.872E-01 -.120E+00 0.171E+00
0.456E+02 -.868E+03 -.212E+02 -.457E+02 0.870E+03 0.199E+02 0.225E+00 -.155E+01 0.125E+01 -.765E-01 -.101E+00 0.151E+00
-.254E+02 -.548E+02 -.435E+02 0.290E+02 0.551E+02 0.495E+02 -.362E+01 -.237E+00 -.617E+01 -.342E-02 -.361E-01 0.127E-01
0.341E+02 -.827E+02 0.273E+02 -.384E+02 0.832E+02 -.310E+02 0.443E+01 -.454E+00 0.372E+01 -.276E-02 -.344E-01 -.102E-01
0.368E+02 -.905E+02 -.229E+02 -.418E+02 0.912E+02 0.266E+02 0.502E+01 -.683E+00 -.379E+01 -.433E-02 -.313E-01 -.436E-02
0.415E+02 -.921E+02 0.340E+02 -.470E+02 0.935E+02 -.384E+02 0.543E+01 -.145E+01 0.434E+01 0.348E-02 -.302E-01 -.583E-02
0.376E+02 -.950E+02 -.263E+02 -.424E+02 0.953E+02 0.311E+02 0.494E+01 -.341E+00 -.479E+01 0.413E-02 -.303E-01 -.110E-01
-.575E+02 0.558E+02 -.904E+01 0.630E+02 -.600E+02 0.102E+02 -.546E+01 0.423E+01 -.114E+01 0.175E-01 -.551E-01 -.632E-03
0.536E+02 -.914E+02 -.126E+02 -.591E+02 0.896E+02 0.158E+02 0.572E+01 0.220E+01 -.328E+01 -.323E-01 -.523E-01 0.212E-01
0.136E+02 -.990E+02 0.690E+02 -.140E+02 0.972E+02 -.754E+02 0.506E+00 0.219E+01 0.660E+01 -.283E-02 -.536E-01 -.386E-01
-.909E+01 0.179E+03 0.331E+02 0.980E+01 -.186E+03 -.364E+02 -.716E+00 0.740E+01 0.333E+01 -.109E-02 0.394E-01 0.109E-01
0.714E+02 0.125E+03 0.284E+02 -.787E+02 -.128E+03 -.307E+02 0.737E+01 0.238E+01 0.232E+01 0.402E-02 0.416E-01 -.175E-01
0.530E+02 0.115E+03 0.427E+01 -.604E+02 -.116E+03 -.561E+01 0.743E+01 0.125E+01 0.133E+01 -.117E-01 0.420E-01 0.153E-01
0.348E+02 0.112E+03 0.513E+02 -.397E+02 -.113E+03 -.573E+02 0.490E+01 0.103E+01 0.594E+01 0.261E-01 0.349E-01 -.328E-02
0.530E+02 0.111E+03 -.353E+02 -.589E+02 -.112E+03 0.401E+02 0.589E+01 0.100E+01 -.483E+01 -.797E-02 0.344E-01 -.153E-01
0.852E+00 0.953E+02 0.594E+02 0.119E+01 -.952E+02 -.664E+02 -.205E+01 -.102E+00 0.699E+01 0.631E-02 0.321E-01 0.184E-01
0.503E+01 -.116E+03 0.116E+02 -.509E+01 0.116E+03 -.116E+02 0.193E-01 -.482E-01 -.534E-02 -.799E-03 0.116E-01 0.108E-02
0.604E+02 -.588E+03 0.737E+02 -.589E+02 0.603E+03 -.718E+02 -.164E+01 -.153E+02 -.192E+01 -.185E-02 -.331E+00 0.893E-02
-----------------------------------------------------------------------------------------------
0.127E+03 0.375E+02 0.369E+02 -.782E-13 0.159E-11 0.156E-12 -.128E+03 -.323E+02 -.369E+02 0.285E+00 -.514E+01 0.807E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.15853 11.68543 0.78827 0.015153 -0.011682 0.012078
0.07826 13.66088 4.67058 0.021937 0.121288 0.095550
2.11979 11.67699 2.05588 -0.013495 0.039661 0.095753
2.02600 13.64361 3.32411 -0.016678 -0.074600 -0.027606
0.00000 6.00516 4.68704 -0.257356 -0.200622 1.050375
1.91578 6.00516 3.44091 0.269169 -0.617415 -1.096469
0.00000 7.85188 0.68394 -0.023121 -0.087147 -0.627942
1.91578 7.85188 2.02538 -0.157825 0.474143 0.050179
0.00000 9.78944 4.73287 0.037068 -0.107357 0.290110
1.91578 9.78944 3.39507 0.208220 -0.231625 -0.088908
0.03659 11.73937 6.06461 -0.012663 0.088781 -0.107095
0.08139 13.69400 10.36451 0.050803 -0.009569 -0.073547
1.93308 11.82926 7.50332 -0.018062 -0.000887 0.056834
1.81296 13.89421 8.80489 0.023157 -0.006729 0.035351
1.91578 6.00516 8.85954 -0.460565 0.408216 0.069079
0.00000 7.85188 6.10257 0.033815 0.301230 -0.384089
1.91578 7.85188 7.44401 0.092290 -0.017462 -0.202359
0.00000 9.78944 10.15150 0.388620 -0.312718 0.599969
1.91578 9.78944 8.81370 0.104239 0.280852 -0.372987
3.99570 11.85393 0.47403 -0.054180 0.012085 0.019960
3.90811 13.78123 4.75012 -0.035266 0.114822 -0.002993
5.78579 11.70891 2.10377 -0.005811 -0.020518 0.021016
5.79163 13.67688 3.34210 0.059934 -0.069954 -0.022822
3.83155 6.00516 4.68704 -0.028279 0.653350 1.517984
5.74733 6.00516 3.44091 -0.084339 -0.531823 -1.223392
3.83155 7.85188 0.68394 -0.016481 0.602035 -0.304430
5.74733 7.85188 2.02538 0.113857 0.445153 -0.004194
3.83155 9.78944 4.73287 0.014872 -0.206092 0.509736
5.74733 9.78944 3.39507 -0.116367 -0.214824 -0.012605
3.85572 11.79428 6.10267 0.000675 -0.058316 -0.079669
3.71832 14.01896 10.17389 -0.005832 0.013333 0.057081
5.79579 11.82069 7.45000 0.031500 -0.051110 0.024371
5.76781 13.61775 9.09917 -0.010315 0.012163 0.012221
3.83155 6.00516 10.10567 -0.009096 -0.945455 1.434322
5.74733 6.00516 8.85954 0.730438 0.473921 -0.560426
5.74733 7.85188 7.44401 -0.150577 0.022130 0.108869
3.83155 9.78944 10.15150 -0.481738 -0.274952 0.491639
5.74733 9.78944 8.81370 -0.177185 -0.118262 -1.180051
0.66685 16.60643 8.69504 -0.119145 0.104231 -0.062464
3.65738 16.83862 5.21321 0.015114 0.337722 -0.292506
1.42993 15.26877 7.86552 0.141162 -0.159070 -0.006729
3.96038 15.25766 5.55270 -0.113140 -0.325624 -0.084415
0.11333 15.06071 5.55791 0.071195 -0.053682 -0.065160
2.04720 14.99725 2.30819 -0.151715 0.082496 -0.004507
0.15470 14.98304 0.62115 -0.091545 0.018803 0.077989
5.82719 14.95430 2.24067 0.001084 0.072092 -0.030010
3.84863 15.29868 0.42474 -0.107787 -0.021542 -0.028380
5.39810 12.04308 10.11496 -0.074197 -0.074738 0.085547
7.54139 4.64644 5.74266 0.013651 -0.124054 -0.056913
1.88293 4.64081 2.38906 -0.024909 -0.006160 0.001933
1.37418 4.48633 8.58440 0.011741 0.017689 0.011239
5.95666 4.61992 2.48768 0.026316 -0.009886 0.008823
3.91241 4.67677 0.32624 -0.004772 0.013654 -0.018413
6.26803 4.57785 8.16481 -0.008567 0.012582 -0.009047
5.02888 17.55944 3.85740 -0.140575 -0.059751 0.245611
6.01122 15.63054 8.12164 0.082619 0.090775 -0.004148
3.81764 17.87741 6.94491 0.003200 0.091215 -0.036242
0.35247 18.02603 7.14127 0.004113 -0.019119 0.078330
0.62922 15.06527 6.41600 -0.088559 0.035151 -0.085029
1.24876 15.04019 1.65058 0.090329 -0.016518 0.025984
6.99785 15.05642 1.22806 0.079885 -0.006141 -0.046010
5.04359 15.12827 1.63599 -0.006404 -0.024751 -0.023486
3.11251 15.31788 1.11543 0.090170 -0.007379 -0.052299
6.17462 11.43880 10.27678 0.052555 -0.006751 -0.008470
1.26988 16.74817 4.96019 0.235570 0.345751 -0.040263
2.05014 16.75612 3.48595 0.113069 0.255300 0.223143
7.62757 3.76935 5.32084 -0.012711 0.121582 0.056366
0.98036 4.37245 2.11954 0.019831 -0.005166 0.006959
0.40894 4.35707 8.40616 -0.006468 0.000919 -0.001573
5.31891 4.51324 1.73934 -0.009296 0.003788 -0.008859
3.13918 4.57436 0.93872 0.004354 0.001106 0.003271
6.55156 4.62186 7.20440 -0.000204 0.001369 0.009455
2.12868 19.48253 4.42584 -0.042615 -0.630032 0.005945
2.11386 17.08972 4.46310 -0.113866 0.050091 -0.056561
-----------------------------------------------------------------------------------
total drift: -0.000151 0.044035 0.001323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.8869366796 eV
energy without entropy= -387.8087622929 energy(sigma->0) = -387.86087855
d Force = 0.2055909E-01[ 0.159E-01, 0.252E-01] d Energy = 0.1940125E-01 0.116E-02
d Force = 0.1462253E+02[ 0.146E+02, 0.146E+02] d Ewald = 0.1462250E+02 0.307E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019401 1 .order -0.020559 -0.025198 -0.015920
(g-gl).g = 0.101E+00 g.g = 0.106E+00 gl.gl = 0.745E-01
g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho =-0.755E-03
gamma = 1.35437
trial = 0.24061
opt step = 0.65345 (harmonic = 0.65345) maximal distance =0.07125141
next E = -387.901753 (d E = -0.03422)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1295596E-02 (-0.5552213E+00)
number of electron 292.0000008 magnetization 0.4099367
augmentation part -3.3621932 magnetization 0.0579156
free energy = -0.387888240101E+03 energy without entropy= -0.387813497182E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1609891E+00 (-0.1246740E+00)
number of electron 292.0000013 magnetization 0.4062164
augmentation part -3.3000662 magnetization 0.3530969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1286
0.1286
free energy = -0.388049229212E+03 energy without entropy= -0.388025081575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.1459210E+00 (-0.6607244E-01)
number of electron 292.0000008 magnetization 0.3945059
augmentation part -3.3671690 magnetization 0.1007686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
0.8216 0.0937
free energy = -0.387903308210E+03 energy without entropy= -0.387832336140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.9130984E-03 (-0.1968416E-02)
number of electron 292.0000009 magnetization 0.3781611
augmentation part -3.3576605 magnetization 0.1660457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
0.0932 0.8294 0.8294
free energy = -0.387904221308E+03 energy without entropy= -0.387819345884E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.2138817E-02 (-0.6263344E-03)
number of electron 292.0000009 magnetization 0.3787547
augmentation part -3.3578679 magnetization 0.3616771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4803
0.8771 0.8771 0.0932 0.0738
free energy = -0.387906360125E+03 energy without entropy= -0.387824805582E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.1145078E-02 (-0.8410993E-04)
number of electron 292.0000009 magnetization 0.3648833
augmentation part -3.3579365 magnetization 0.3052480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.2586 0.9904 0.4713 0.0932 0.0980
free energy = -0.387905215047E+03 energy without entropy= -0.387822801400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1687093E-02 (-0.1812452E-03)
number of electron 292.0000009 magnetization 0.3387181
augmentation part -3.3576423 magnetization 0.2369098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.1735 0.8724 0.8724 0.4537 0.0932 0.0993
free energy = -0.387903527954E+03 energy without entropy= -0.387817552598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1092921E-02 (-0.2098177E-03)
number of electron 292.0000009 magnetization 0.3283881
augmentation part -3.3575006 magnetization 0.2021022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
2.4016 0.8534 0.7160 0.7160 0.0932 0.4855 0.0993
free energy = -0.387902435033E+03 energy without entropy= -0.387815635850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2941664E-03 (-0.7358499E-04)
number of electron 292.0000009 magnetization 0.3093533
augmentation part -3.3574587 magnetization 0.1806794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
2.3825 0.9221 0.8955 0.8955 0.0932 0.5622 0.3607 0.0993
free energy = -0.387902140866E+03 energy without entropy= -0.387813814882E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.4552754E-03 (-0.4980042E-04)
number of electron 292.0000009 magnetization 0.2892718
augmentation part -3.3577952 magnetization 0.1751245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
2.4793 1.2238 1.2238 0.8740 0.0932 0.5270 0.5270 0.4262 0.0993
free energy = -0.387901685591E+03 energy without entropy= -0.387813000798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3550790E-03 (-0.3776915E-04)
number of electron 292.0000009 magnetization 0.2701619
augmentation part -3.3579928 magnetization 0.1745569
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
2.6328 1.2669 1.2669 1.0002 0.0932 0.0993 0.6569 0.6569 0.5543 0.3844
free energy = -0.387901330512E+03 energy without entropy= -0.387812020302E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.3062953E-03 (-0.1973397E-04)
number of electron 292.0000009 magnetization 0.2155105
augmentation part -3.3580320 magnetization 0.1371559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
3.9884 1.8231 1.1189 1.1189 0.0932 0.0993 0.8922 0.8922 0.5798 0.5798
0.3971
free energy = -0.387901024217E+03 energy without entropy= -0.387811106865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.6580223E-03 (-0.1497341E-03)
number of electron 292.0000009 magnetization 0.1968777
augmentation part -3.3579610 magnetization 0.1713216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
4.3270 1.6529 1.1315 1.1315 1.1245 0.0932 0.0993 0.7803 0.5395 0.5395
0.3887 0.5140
free energy = -0.387900366194E+03 energy without entropy= -0.387808883858E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.8440616E-04 (-0.2469935E-04)
number of electron 292.0000009 magnetization 0.1396760
augmentation part -3.3580158 magnetization 0.1323357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
5.2467 1.5599 1.2701 1.0692 1.0692 1.0242 0.0993 0.0932 0.7734 0.7734
0.3962 0.5278 0.5278
free energy = -0.387900450600E+03 energy without entropy= -0.387808441226E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1624359E-05 (-0.1616564E-03)
number of electron 292.0000009 magnetization -0.0140975
augmentation part -3.3579004 magnetization 0.0330367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
6.2986 1.5465 1.5465 1.1767 1.1767 0.9076 0.8583 0.8583 0.0932 0.0993
0.5355 0.5355 0.4011 0.3596
free energy = -0.387900452225E+03 energy without entropy= -0.387806977369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.5143457E-03 (-0.1312409E-02)
number of electron 292.0000009 magnetization -0.0761637
augmentation part -3.3576737 magnetization 0.1171199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
5.7094 1.6574 0.7825 1.1560 1.1560 1.1938 0.9763 0.8982 0.8982 0.0932
0.0993 0.5377 0.5377 0.3940 0.5026
free energy = -0.387900966570E+03 energy without entropy= -0.387804421754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.3436005E-03 (-0.2932762E-03)
number of electron 292.0000009 magnetization -0.0399824
augmentation part -3.3575350 magnetization 0.2175468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
4.7809 3.9697 1.8858 1.3825 1.3825 1.1036 1.1036 0.0993 0.0932 0.9231
0.3950 0.7076 0.6171 0.6171 0.5367 0.5367
free energy = -0.387901310171E+03 energy without entropy= -0.387804009432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.2366260E-03 (-0.1072094E-03)
number of electron 292.0000009 magnetization 0.0969157
augmentation part -3.3574263 magnetization 0.3129272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
7.4815 4.1461 1.8640 1.8640 1.1256 1.1256 1.1309 1.1309 0.0993 0.0932
0.8201 0.6517 0.6517 0.3948 0.5066 0.4857 0.4857
free energy = -0.387901073545E+03 energy without entropy= -0.387804234770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.4359181E-03 (-0.1441408E-02)
number of electron 292.0000009 magnetization 0.3342930
augmentation part -3.3573832 magnetization 0.3975710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
14.0700 3.7462 2.5061 1.3230 1.3230 1.0679 1.0679 1.0491 0.0993 0.0932
0.6605 0.6605 0.3949 0.6250 0.5836 0.5836 0.5297 0.5297
free energy = -0.387900637627E+03 energy without entropy= -0.387806764888E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.1704753E-02 (-0.3540985E-02)
number of electron 292.0000009 magnetization 0.1982144
augmentation part -3.3571967 magnetization 0.0193193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
17.6043 3.4496 2.4753 1.3050 1.3050 1.0540 1.0540 1.0651 0.0993 0.0932
0.6497 0.6497 0.6344 0.3949 0.5657 0.5657 0.5458 0.5458 0.1987
free energy = -0.387898932874E+03 energy without entropy= -0.387813131419E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1031164E-02 (-0.1037541E-02)
number of electron 292.0000009 magnetization 0.0257673
augmentation part -3.3577164 magnetization -0.0276582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
8.0107 4.4550 2.5980 0.8588 1.3263 1.3263 1.0267 1.0267 1.1600 0.0993
0.0932 0.8841 0.8841 0.6317 0.6317 0.3949 0.5720 0.5720 0.4823 0.4823
free energy = -0.387899964038E+03 energy without entropy= -0.387809444703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1074662E-02 (-0.1588787E-02)
number of electron 292.0000009 magnetization -0.2681738
augmentation part -3.3574719 magnetization -0.1653366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
12.1250 2.6411 2.0037 2.0037 1.2078 1.2078 1.3172 1.3172 1.2788 0.9210
0.9210 0.0993 0.0932 0.6366 0.6366 0.3949 0.5702 0.5276 0.5276 0.4655
0.4655
free energy = -0.387901038700E+03 energy without entropy= -0.387805980348E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.1897472E-02 (-0.5450713E-02)
number of electron 292.0000009 magnetization -0.5064199
augmentation part -3.3566118 magnetization -0.1163547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
21.8715 2.6289 1.4971 1.4971 1.5482 1.2750 1.2750 1.1907 1.1907 0.9918
0.9918 0.0993 0.0932 0.5846 0.5846 0.6498 0.6498 0.3949 0.5243 0.5243
0.4926 0.4926
free energy = -0.387902936172E+03 energy without entropy= -0.387804332801E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.2448239E-02 (-0.3859768E-02)
number of electron 292.0000009 magnetization -0.2308754
augmentation part -3.3551934 magnetization 0.4061431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
21.2697 2.6361 1.5936 1.5936 1.6344 1.2528 1.2528 1.1941 1.1941 0.9712
0.9712 0.0993 0.0932 0.6186 0.6186 0.6503 0.6503 0.3949 0.5448 0.5448
0.4990 0.4990 0.1892
free energy = -0.387905384411E+03 energy without entropy= -0.387808924104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.2139977E-02 (-0.5822515E-02)
number of electron 292.0000009 magnetization -0.2132231
augmentation part -3.3556948 magnetization 0.1113038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
25.3263 2.9034 1.4909 1.4909 1.7077 1.2910 1.2910 1.1498 1.1498 0.6671
1.0063 1.0063 0.0993 0.0932 0.7173 0.7173 0.6611 0.6611 0.3949 0.5929
0.5440 0.5440 0.4884 0.4884
free energy = -0.387903244435E+03 energy without entropy= -0.387804695825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.9940099E-03 (-0.2289110E-03)
number of electron 292.0000009 magnetization -0.0097929
augmentation part -3.3560456 magnetization 0.2771346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
23.0267 2.9606 1.5876 1.2616 1.2616 1.6465 1.1444 1.1444 1.2463 1.2463
1.0549 1.0549 0.0993 0.0932 0.7854 0.7854 0.5994 0.5994 0.6035 0.6035
0.5008 0.5008 0.3949 0.5441 0.4890
free energy = -0.387904238444E+03 energy without entropy= -0.387805870369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3126085E-03 (-0.2950871E-02)
number of electron 292.0000009 magnetization 0.2851414
augmentation part -3.3561691 magnetization 0.3433226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
14.2082 7.5820 2.9378 0.9261 0.9261 1.6294 1.1802 1.1802 1.1753 1.1753
1.2545 0.0993 0.9927 0.0932 0.8470 0.8470 0.6385 0.6385 0.6508 0.6508
0.4967 0.4967 0.3949 0.5728 0.5728 0.5001
free energy = -0.387903925836E+03 energy without entropy= -0.387809634857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.1182783E-02 (-0.5091370E-02)
number of electron 292.0000009 magnetization 0.3472023
augmentation part -3.3560841 magnetization 0.1211506
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
12.8684 11.6646 2.8886 1.7752 0.8783 0.8783 1.1706 1.1706 1.1698 1.1698
1.0697 1.0697 0.0993 0.0932 0.8446 0.8446 0.7205 0.7205 0.6448 0.6448
0.4866 0.4866 0.5609 0.5609 0.3949 0.5442 0.4496
free energy = -0.387902743053E+03 energy without entropy= -0.387818836472E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.4334739E-03 (-0.3813373E-03)
number of electron 292.0000009 magnetization 0.3462154
augmentation part -3.3564717 magnetization 0.0672222
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
13.1592 11.4143 2.8962 1.7565 0.8831 0.8831 1.1818 1.1818 1.1481 1.1481
1.0647 1.0647 0.9199 0.9199 0.0993 0.0932 0.6881 0.6881 0.6449 0.6449
0.4920 0.4920 0.5700 0.5700 0.3949 0.5515 0.4689 0.1597
free energy = -0.387902309579E+03 energy without entropy= -0.387820857498E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1723927E-04 (-0.5301135E-05)
number of electron 292.0000009 magnetization 0.3407978
augmentation part -3.3565454 magnetization 0.0625855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
13.1797 11.3467 2.8972 1.7499 0.8837 0.8837 1.1815 1.1815 1.1474 1.1474
1.0702 1.0702 0.9236 0.9236 0.0993 0.0932 0.6817 0.6817 0.6456 0.6456
0.4923 0.4923 0.5743 0.5743 0.3949 0.5506 0.4727 0.1888 0.0186
free energy = -0.387902326818E+03 energy without entropy= -0.387820833191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7582243E-04 (-0.1552910E-05)
number of electron 292.0000009 magnetization 0.3237238
augmentation part -3.3565740 magnetization 0.0500702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
12.9020 10.7485 2.9060 1.7481 1.1982 1.1982 0.8812 0.8812 1.1605 1.1605
0.6757 1.0836 1.0836 0.9002 0.9002 0.0993 0.0932 0.7271 0.7271 0.6249
0.6249 0.5589 0.5589 0.4886 0.4886 0.5515 0.3949 0.4546 0.2400 0.2400
free energy = -0.387902402640E+03 energy without entropy= -0.387820689013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.2506538E-03 (-0.1851874E-04)
number of electron 292.0000009 magnetization 0.2370337
augmentation part -3.3566578 magnetization -0.0219245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
12.4291 8.0198 2.9123 2.1812 1.7320 1.2614 1.2614 0.8376 0.8376 1.1787
1.1787 1.2133 0.0993 1.0406 0.0932 0.7727 0.7727 0.8085 0.8085 0.5581
0.5581 0.6442 0.6442 0.4954 0.4954 0.3949 0.5578 0.5578 0.5231 0.5231
0.1729
free energy = -0.387902653294E+03 energy without entropy= -0.387820231839E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1004275E-02 (-0.4513631E-03)
number of electron 292.0000009 magnetization 0.0412275
augmentation part -3.3570820 magnetization -0.1389884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
13.7312 5.1843 5.1843 2.9731 1.7754 1.3878 1.3878 0.8253 0.8253 1.2099
1.2099 1.2962 1.1010 0.7780 0.7780 0.0993 0.9340 0.9340 0.0932 0.6101
0.6101 0.6800 0.6800 0.6371 0.6371 0.5005 0.5005 0.3949 0.5641 0.4842
0.4842 0.1770
free energy = -0.387903657569E+03 energy without entropy= -0.387817732181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1734242E-02 (-0.2387608E-02)
number of electron 292.0000009 magnetization -0.1428067
augmentation part -3.3576650 magnetization -0.1291456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
20.8335 4.3315 4.3315 2.9851 1.7753 1.7753 1.4504 1.4504 0.8237 0.8237
1.2253 1.2253 0.8696 0.8696 0.0993 0.9538 0.9538 0.9846 0.0932 0.7166
0.7166 0.5766 0.5766 0.6394 0.6394 0.5003 0.5003 0.3949 0.5749 0.5226
0.5226 0.5209 0.1768
free energy = -0.387905391811E+03 energy without entropy= -0.387812642054E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.1320261E-02 (-0.2296335E-02)
number of electron 292.0000009 magnetization -0.1028999
augmentation part -3.3573171 magnetization 0.1043923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
20.4432 4.3785 4.3785 2.9809 1.7667 1.7667 1.4539 1.4539 0.8237 0.8237
1.2233 1.2233 0.8675 0.8675 0.9582 0.9582 0.9852 0.0993 0.0932 0.7178
0.7178 0.5782 0.5782 0.6410 0.6410 0.5003 0.5003 0.3949 0.5781 0.5214
0.5214 0.5239 0.0514 0.1768
free energy = -0.387906712071E+03 energy without entropy= -0.387809729956E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2066327E-03 (-0.1597782E-03)
number of electron 292.0000009 magnetization -0.0074094
augmentation part -3.3570581 magnetization 0.1577333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
16.4922 4.7623 4.7623 3.0016 1.7274 1.7274 1.4782 1.4782 0.8236 0.8236
1.2168 1.2168 0.7380 0.8643 0.8643 0.0993 0.9588 0.9588 0.9883 0.0932
0.7273 0.7273 0.5849 0.5849 0.6520 0.6520 0.4999 0.4999 0.3949 0.5585
0.5585 0.5135 0.5135 0.1768 0.3106
free energy = -0.387906505439E+03 energy without entropy= -0.387810234793E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.5886042E-03 (-0.5885638E-03)
number of electron 292.0000009 magnetization 0.0502874
augmentation part -3.3571743 magnetization 0.1160407
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
13.9247 4.9654 4.9654 2.9982 1.3903 1.7001 1.7001 1.4832 1.4832 0.8233
0.8233 1.2139 1.2139 0.8733 0.8733 0.9694 0.9694 0.0993 0.9876 0.0932
0.7266 0.7266 0.5853 0.5853 0.6557 0.6557 0.4995 0.4995 0.3949 0.5595
0.5595 0.5112 0.5112 0.1768 0.3189 0.3189
free energy = -0.387905916835E+03 energy without entropy= -0.387811838911E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.3665130E-03 (-0.2355012E-03)
number of electron 292.0000009 magnetization 0.0511145
augmentation part -3.3573368 magnetization 0.0585549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
14.2121 4.9772 4.9772 2.9963 1.1811 1.7033 1.7033 1.4844 1.4844 0.8233
0.8233 1.2149 1.2149 0.8693 0.8693 0.9699 0.9699 0.9863 0.0993 0.0932
0.1925 0.7263 0.7263 0.5864 0.5864 0.6562 0.6562 0.4995 0.4995 0.3949
0.5609 0.5609 0.5103 0.5103 0.1768 0.3496 0.3496
free energy = -0.387905550322E+03 energy without entropy= -0.387813066941E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.6842347E-06 (-0.4830171E-05)
number of electron 292.0000009 magnetization 0.0511145
augmentation part -3.3573368 magnetization 0.0585549
free energy = -0.387905551006E+03 energy without entropy= -0.387813091503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0889 2 -89.3349 3 -88.9232 4 -89.3858 5 -89.5026
6 -89.5074 7 -89.1785 8 -89.0760 9 -89.1931 10 -89.0987
11 -89.0729 12 -89.2022 13 -89.3169 14 -89.4747 15 -89.9949
16 -89.1930 17 -89.4403 18 -89.2217 19 -89.2631 20 -89.3428
21 -89.6431 22 -88.9841 23 -89.4415 24 -89.2190 25 -89.3058
26 -89.0529 27 -89.0314 28 -89.3442 29 -89.0986 30 -89.2353
31 -89.3116 32 -89.1450 33 -89.3528 34 -89.5821 35 -89.9809
36 -89.3751 37 -88.9854 38 -89.2056 39 -89.4968 40 -90.5838
41 -76.2045 42 -76.3890 43 -75.7953 44 -76.2637 45 -76.2665
46 -76.4195 47 -76.2129 48 -77.0088 49 -76.8742 50 -76.5408
51 -76.6244 52 -76.0405 53 -76.1757 54 -76.8141 55 -95.8224
56 -95.6969 57 -95.9052 58 -95.2785 59 -39.3667 60 -39.1751
61 -39.3334 62 -39.7325 63 -39.5629 64 -40.8534 65 -38.7931
66 -38.9855 67 -41.0162 68 -40.5166 69 -40.1884 70 -39.6933
71 -39.7996 72 -40.1911 73 -36.3984 74 -68.8980
E-fermi : -0.0540 XC(G=0): -5.4725 alpha+bet : -5.6561
Fermi energy: -0.0539597180
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5081 1.00000
2 -21.2923 1.00000
3 -21.1526 1.00000
4 -20.9644 1.00000
5 -20.7678 1.00000
6 -20.7030 1.00000
7 -20.5609 1.00000
8 -20.4692 1.00000
9 -20.4408 1.00000
10 -20.3837 1.00000
11 -20.3249 1.00000
12 -20.1488 1.00000
13 -19.8919 1.00000
14 -19.7988 1.00000
15 -16.8444 1.00000
16 -15.9354 1.00000
17 -15.5804 1.00000
18 -15.4786 1.00000
19 -15.0577 1.00000
20 -11.5338 1.00000
21 -10.9840 1.00000
22 -10.8629 1.00000
23 -10.6534 1.00000
24 -10.5416 1.00000
25 -10.3097 1.00000
26 -10.1725 1.00000
27 -10.1118 1.00000
28 -10.0389 1.00000
29 -9.7484 1.00000
30 -9.6451 1.00000
31 -9.6002 1.00000
32 -9.4938 1.00000
33 -9.4433 1.00000
34 -9.2506 1.00000
35 -9.1723 1.00000
36 -9.1023 1.00000
37 -8.9978 1.00000
38 -8.9341 1.00000
39 -8.9005 1.00000
40 -8.8670 1.00000
41 -8.6037 1.00000
42 -8.5471 1.00000
43 -8.4654 1.00000
44 -8.3621 1.00000
45 -8.1439 1.00000
46 -7.9987 1.00000
47 -7.9163 1.00000
48 -7.7445 1.00000
49 -7.6799 1.00000
50 -7.5800 1.00000
51 -7.4282 1.00000
52 -7.3370 1.00000
53 -7.1889 1.00000
54 -7.0913 1.00000
55 -7.0376 1.00000
56 -6.9345 1.00000
57 -6.8193 1.00000
58 -6.8114 1.00000
59 -6.5762 1.00000
60 -6.4318 1.00000
61 -6.3187 1.00000
62 -6.3087 1.00000
63 -6.2369 1.00000
64 -6.1684 1.00000
65 -6.0019 1.00000
66 -5.8991 1.00000
67 -5.7624 1.00000
68 -5.7183 1.00000
69 -5.6573 1.00000
70 -5.6107 1.00000
71 -5.4710 1.00000
72 -5.4096 1.00000
73 -5.3881 1.00000
74 -5.1613 1.00000
75 -5.0706 1.00000
76 -5.0565 1.00000
77 -5.0043 1.00000
78 -4.9370 1.00000
79 -4.9089 1.00000
80 -4.8374 1.00000
81 -4.7448 1.00000
82 -4.5885 1.00000
83 -4.4579 1.00000
84 -4.3882 1.00000
85 -4.3786 1.00000
86 -4.3453 1.00000
87 -4.2560 1.00000
88 -4.1982 1.00000
89 -4.1845 1.00000
90 -4.1051 1.00000
91 -4.0726 1.00000
92 -3.9949 1.00000
93 -3.9238 1.00000
94 -3.8789 1.00000
95 -3.8463 1.00000
96 -3.8239 1.00000
97 -3.7685 1.00000
98 -3.7024 1.00000
99 -3.6459 1.00000
100 -3.5744 1.00000
101 -3.5060 1.00000
102 -3.4086 1.00000
103 -3.3685 1.00000
104 -3.3339 1.00000
105 -3.2661 1.00000
106 -3.1805 1.00000
107 -3.0969 1.00000
108 -3.0796 1.00000
109 -2.9966 1.00000
110 -2.9779 1.00000
111 -2.9014 1.00000
112 -2.8822 1.00000
113 -2.8485 1.00000
114 -2.7867 1.00000
115 -2.7165 1.00000
116 -2.6491 1.00000
117 -2.5488 1.00000
118 -2.4674 1.00000
119 -2.3447 1.00000
120 -2.3342 1.00000
121 -2.2596 1.00000
122 -2.2481 1.00000
123 -2.2050 1.00000
124 -1.9610 1.00000
125 -1.9446 1.00000
126 -1.8783 1.00000
127 -1.8464 1.00000
128 -1.7449 1.00000
129 -1.7089 1.00000
130 -1.6433 1.00000
131 -1.6012 1.00000
132 -1.5738 1.00000
133 -1.4422 1.00000
134 -1.4246 1.00000
135 -1.3718 1.00000
136 -1.1717 1.00000
137 -1.1456 1.00000
138 -1.0476 1.00000
139 -0.8984 1.00000
140 -0.8272 1.00000
141 -0.7957 1.00000
142 -0.6270 1.00019
143 -0.4339 1.01090
144 -0.1855 0.94422
145 -0.0657 0.54970
146 -0.0261 0.38346
147 0.0287 0.18107
148 0.3779 -0.00462
149 0.4647 -0.00076
150 0.7771 -0.00000
151 1.1585 -0.00000
152 1.3108 -0.00000
153 1.4029 -0.00000
154 1.5075 -0.00000
155 1.6024 -0.00000
156 1.6355 -0.00000
157 1.6947 -0.00000
158 1.7195 -0.00000
159 1.8432 -0.00000
160 1.9689 -0.00000
161 2.0984 -0.00000
162 2.1905 -0.00000
163 2.1984 -0.00000
164 2.2815 -0.00000
165 2.2952 -0.00000
166 2.3384 -0.00000
167 2.6442 -0.00000
168 2.6957 -0.00000
169 2.7671 -0.00000
170 2.8854 -0.00000
171 2.9580 -0.00000
172 3.0763 -0.00000
173 3.1426 -0.00000
174 3.1534 -0.00000
175 3.1909 -0.00000
176 3.2522 -0.00000
177 3.3168 -0.00000
178 3.4180 -0.00000
179 3.4285 -0.00000
180 3.5154 -0.00000
181 3.5681 -0.00000
182 3.6695 -0.00000
183 3.7492 -0.00000
184 3.7831 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5072 1.00000
2 -21.2910 1.00000
3 -21.0332 1.00000
4 -20.9631 1.00000
5 -20.8890 1.00000
6 -20.7644 1.00000
7 -20.7040 1.00000
8 -20.4363 1.00000
9 -20.3965 1.00000
10 -20.3292 1.00000
11 -20.1632 1.00000
12 -20.1399 1.00000
13 -19.9811 1.00000
14 -19.8049 1.00000
15 -16.8421 1.00000
16 -15.9354 1.00000
17 -15.5594 1.00000
18 -15.5116 1.00000
19 -15.0506 1.00000
20 -11.2770 1.00000
21 -10.9657 1.00000
22 -10.8373 1.00000
23 -10.5543 1.00000
24 -10.4556 1.00000
25 -10.2750 1.00000
26 -10.2451 1.00000
27 -10.1193 1.00000
28 -9.9998 1.00000
29 -9.9899 1.00000
30 -9.8099 1.00000
31 -9.7905 1.00000
32 -9.6495 1.00000
33 -9.5948 1.00000
34 -9.5473 1.00000
35 -9.3129 1.00000
36 -9.2362 1.00000
37 -9.0990 1.00000
38 -8.8947 1.00000
39 -8.8245 1.00000
40 -8.7681 1.00000
41 -8.6797 1.00000
42 -8.6434 1.00000
43 -8.4732 1.00000
44 -8.3410 1.00000
45 -8.0419 1.00000
46 -7.9848 1.00000
47 -7.9170 1.00000
48 -7.7780 1.00000
49 -7.7116 1.00000
50 -7.6357 1.00000
51 -7.4673 1.00000
52 -7.4242 1.00000
53 -7.2450 1.00000
54 -7.1219 1.00000
55 -6.8417 1.00000
56 -6.8077 1.00000
57 -6.6815 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29952.81016-35109.41561 29843.49089 23.32783 233.16272 -97.66549
Hartree 33389.22279-30135.79517 33027.29144 31.68825 151.25871 -66.55109
E(xc) -1101.99292 -1101.70679 -1100.81946 0.04712 -0.00591 -0.19784
Local -67316.07707 61284.23835-66812.91738 -54.33851 -371.84102 165.60346
n-local 1467.75199 1462.77842 1462.32377 -0.69892 4.84796 3.21238
augment -217.01135 -214.63505 -216.13742 1.05015 -1.74143 -0.99340
Kinetic 3716.81489 3686.19892 3681.44926 -1.77022 -17.65205 -5.04283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.0865854 -11.7688211 1.2492137 -0.6943057 -1.9710144 -1.6348084
in kB 6.1600146 -8.9649841 0.9515975 -0.5288924 -1.5014344 -1.2453271
external PRESSURE = -0.6177907 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.127E+03 0.346E+02 0.366E+02 0.114E-12 0.682E-12 0.242E-12 -.127E+03 -.327E+02 -.366E+02 0.806E-01 -.194E+01 -.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16123 11.68808 0.79122 0.008289 -0.021240 -0.025289
0.07728 13.65992 4.67146 0.041654 0.187640 0.126469
2.12604 11.68239 2.05717 -0.060814 -0.002913 0.117774
2.02774 13.64689 3.32636 -0.011845 0.012723 -0.073165
0.00000 6.00516 4.68704 -0.258838 -0.215101 1.065569
1.91578 6.00516 3.44091 0.248968 -0.604417 -1.089881
0.00000 7.85188 0.68394 -0.019555 -0.143464 -0.675057
1.91578 7.85188 2.02538 -0.172273 0.488937 0.043506
0.00000 9.78944 4.73287 0.034523 -0.101191 0.292879
1.91578 9.78944 3.39507 0.221933 -0.212334 -0.095515
0.03547 11.73937 6.06612 -0.008826 0.081918 -0.115372
0.07870 13.69525 10.36122 0.062322 0.041481 0.011433
1.93407 11.82979 7.50166 -0.024004 -0.011138 0.075699
1.81168 13.89285 8.80591 0.032467 0.015719 0.007329
1.91578 6.00516 8.85954 -0.471664 0.451099 0.104004
0.00000 7.85188 6.10257 0.035891 0.302330 -0.368204
1.91578 7.85188 7.44401 0.091622 -0.015023 -0.223965
0.00000 9.78944 10.15150 0.389606 -0.291697 0.643129
1.91578 9.78944 8.81370 0.100235 0.285931 -0.378652
3.99349 11.85648 0.47581 -0.031037 0.009590 -0.015754
3.91052 13.78974 4.75371 -0.046684 -0.140811 -0.145715
5.78590 11.71118 2.10191 -0.003449 -0.052401 0.046648
5.79415 13.67674 3.34204 0.011828 -0.015872 -0.064221
3.83155 6.00516 4.68704 -0.026959 0.650967 1.498018
5.74733 6.00516 3.44091 -0.060461 -0.521482 -1.214414
3.83155 7.85188 0.68394 -0.014790 0.603338 -0.299966
5.74733 7.85188 2.02538 0.127650 0.458505 -0.010594
3.83155 9.78944 4.73287 0.013327 -0.182131 0.501112
5.74733 9.78944 3.39507 -0.120959 -0.201438 -0.016457
3.85767 11.79677 6.10372 -0.011188 -0.059910 -0.104958
3.71752 14.02142 10.17142 0.001224 0.054882 0.125168
5.79511 11.82202 7.45178 0.040171 -0.070460 0.017173
5.76606 13.61688 9.09794 -0.012263 0.044149 0.005968
3.83155 6.00516 10.10567 -0.007139 -0.937641 1.424555
5.74733 6.00516 8.85954 0.745207 0.492753 -0.531083
5.74733 7.85188 7.44401 -0.150186 0.025406 0.087200
3.83155 9.78944 10.15150 -0.478077 -0.249473 0.499615
5.74733 9.78944 8.81370 -0.169795 -0.115854 -1.173495
0.67299 16.60766 8.69429 -0.108526 -0.019732 0.034608
3.67080 16.84983 5.21899 -0.263804 0.055806 -0.437725
1.43510 15.26887 7.86496 0.126359 -0.139624 0.009441
3.95702 15.25476 5.55083 -0.131777 0.171032 0.009777
0.10414 15.06084 5.56334 0.002486 -0.121158 -0.255245
2.04504 15.00146 2.30445 -0.117341 -0.031053 0.099889
0.15067 14.98700 0.62127 0.019912 -0.072486 -0.083901
5.82512 14.95502 2.23731 0.093206 0.010287 0.099082
3.84765 15.30391 0.42525 0.032897 -0.102040 -0.241094
5.39802 12.04848 10.11673 -0.055609 -0.132218 0.107466
7.54148 4.64449 5.74168 -0.001431 0.057716 0.010161
1.88433 4.64137 2.38913 -0.102718 -0.034617 -0.019881
1.37525 4.48692 8.58519 -0.064228 -0.027713 -0.012673
5.95703 4.62017 2.48841 -0.030295 -0.018902 -0.040770
3.91285 4.67716 0.32616 -0.013673 0.002391 -0.002162
6.26768 4.57829 8.16425 -0.004356 0.003708 0.011163
5.03803 17.55545 3.85710 -0.111522 -0.036955 0.256765
6.00708 15.63129 8.11712 0.098208 0.067065 0.021408
3.81931 17.87813 6.95154 0.020270 0.125452 -0.001093
0.34910 18.02069 7.15173 0.001778 0.083615 -0.038691
0.62755 15.06160 6.41131 -0.012251 0.055520 0.050995
1.25062 15.03067 1.64319 0.046377 0.031461 0.022401
6.99648 15.05495 1.22545 -0.007251 0.016229 0.027710
5.04399 15.12896 1.63468 -0.095781 -0.013594 -0.082279
3.11579 15.31351 1.11216 -0.062585 0.025845 0.092185
6.17134 11.43813 10.27925 0.034028 0.020282 -0.024969
1.26514 16.79319 4.95300 0.204937 0.288068 0.038879
2.04524 16.78636 3.48348 0.146611 0.184406 0.076443
7.62738 3.77078 5.32195 0.003429 -0.039426 -0.022589
0.98045 4.37077 2.12019 0.102327 0.022479 0.031436
0.40859 4.35678 8.40638 0.055205 0.011422 0.012636
5.31848 4.51314 1.73904 0.034382 0.011928 0.039194
3.13925 4.57412 0.93849 0.014482 0.003794 -0.005480
6.55178 4.62202 7.20476 0.004401 0.002744 -0.011953
2.12868 19.48253 4.42584 -0.041223 -0.679863 0.004233
2.11809 17.10827 4.45943 0.136962 0.176751 0.153139
-----------------------------------------------------------------------------------
total drift: 0.000022 0.033886 -0.001278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9055510057 eV
energy without entropy= -387.8130915028 energy(sigma->0) = -387.87473117
d Force = 0.1481095E-01[ 0.231E-02, 0.273E-01] d Energy = 0.1861433E-01-0.380E-02
d Force = 0.2510510E+02[ 0.251E+02, 0.251E+02] d Ewald = 0.2510498E+02 0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1378283E-01 (-0.1400042E+00)
number of electron 292.0000009 magnetization 0.0461977
augmentation part -3.3575903 magnetization 0.0440333
free energy = -0.387919333149E+03 energy without entropy= -0.387827871844E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.9078416E-02 (-0.6538547E-02)
number of electron 292.0000010 magnetization 0.0436066
augmentation part -3.3464917 magnetization 0.1330413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
0.2834
free energy = -0.387928411565E+03 energy without entropy= -0.387834175085E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.4378562E-02 (-0.1311276E-01)
number of electron 292.0000009 magnetization 0.0371004
augmentation part -3.3718105 magnetization 0.0493243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4490
0.8112 0.0869
free energy = -0.387932790127E+03 energy without entropy= -0.387853566814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.8643940E-02 (-0.4377435E-02)
number of electron 292.0000009 magnetization 0.0368742
augmentation part -3.3577330 magnetization 0.2004355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
0.8281 0.0868 0.0650
free energy = -0.387924146186E+03 energy without entropy= -0.387831673190E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.5962257E-03 (-0.5383620E-04)
number of electron 292.0000009 magnetization 0.0366276
augmentation part -3.3570012 magnetization 0.2130059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2732
0.7956 0.1242 0.0859 0.0869
free energy = -0.387924742412E+03 energy without entropy= -0.387832414694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.7040696E-04 (-0.2434459E-05)
number of electron 292.0000009 magnetization 0.0289071
augmentation part -3.3569542 magnetization 0.2038024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
0.9354 0.9354 0.7030 0.0865 0.1050
free energy = -0.387924672005E+03 energy without entropy= -0.387832261113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3430110E-03 (-0.1325289E-03)
number of electron 292.0000009 magnetization 0.0208881
augmentation part -3.3565641 magnetization 0.1512821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
1.2263 1.2263 0.6276 0.6276 0.0865 0.1052
free energy = -0.387924328994E+03 energy without entropy= -0.387831997263E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1721439E-03 (-0.1654417E-03)
number of electron 292.0000009 magnetization 0.0104579
augmentation part -3.3558752 magnetization 0.0958258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.2777 1.2777 0.7636 0.7636 0.4524 0.0865 0.1052
free energy = -0.387924156850E+03 energy without entropy= -0.387829689822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1016800E-03 (-0.7761971E-04)
number of electron 292.0000009 magnetization 0.0034679
augmentation part -3.3552012 magnetization 0.0918828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
2.0422 0.9613 0.9613 0.9972 0.0865 0.1052 0.5469 0.4170
free energy = -0.387924258530E+03 energy without entropy= -0.387829663942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.2607538E-03 (-0.4189734E-04)
number of electron 292.0000009 magnetization -0.0010753
augmentation part -3.3554425 magnetization 0.0976360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.1377 1.0251 1.0251 0.9642 0.1052 0.0865 0.4670 0.4670 0.3456
free energy = -0.387923997776E+03 energy without entropy= -0.387829089065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.9690956E-04 (-0.2315284E-04)
number of electron 292.0000009 magnetization -0.0039587
augmentation part -3.3557518 magnetization 0.1067683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
2.1633 1.0093 1.0093 0.9768 0.1052 0.0865 0.5359 0.4213 0.4735 0.4735
free energy = -0.387923900867E+03 energy without entropy= -0.387828727369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3612119E-04 (-0.2031650E-05)
number of electron 292.0000009 magnetization -0.0078228
augmentation part -3.3557643 magnetization 0.1099909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
2.1800 1.2255 1.2255 0.9052 0.9052 1.0043 0.1052 0.0865 0.5593 0.5593
0.4171
free energy = -0.387923864746E+03 energy without entropy= -0.387828595310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.5215808E-04 (-0.2792154E-05)
number of electron 292.0000009 magnetization 0.0023261
augmentation part -3.3557837 magnetization 0.1273001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
2.1671 1.1609 1.1609 1.0010 0.8649 0.8649 0.0865 0.1052 0.5783 0.5783
0.4171 0.4049
free energy = -0.387923812587E+03 energy without entropy= -0.387828410867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1046195E-03 (-0.1414651E-04)
number of electron 292.0000009 magnetization 0.0299190
augmentation part -3.3557870 magnetization 0.1371530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
2.1658 1.3891 1.2179 1.2179 1.0038 0.9086 0.9086 0.1052 0.0865 0.5658
0.5658 0.4110 0.4110
free energy = -0.387923917207E+03 energy without entropy= -0.387828856302E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1847722E-03 (-0.8704254E-04)
number of electron 292.0000009 magnetization 0.0706650
augmentation part -3.3557584 magnetization 0.1397584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
3.1939 2.1802 1.2829 1.2829 0.9599 0.9599 0.9977 0.1052 0.0865 0.5770
0.5770 0.4175 0.5111 0.5111
free energy = -0.387924101979E+03 energy without entropy= -0.387829928855E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1080956E-03 (-0.1686538E-03)
number of electron 292.0000009 magnetization 0.1222157
augmentation part -3.3558221 magnetization 0.1366948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.7848 2.7848 2.1243 1.2290 1.2290 0.9455 0.9455 1.0212 0.1052 0.0865
0.6220 0.6220 0.5864 0.5864 0.4173
free energy = -0.387924210075E+03 energy without entropy= -0.387831479583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.1196479E-03 (-0.2283206E-03)
number of electron 292.0000009 magnetization 0.1603121
augmentation part -3.3560473 magnetization 0.1155681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
4.1190 4.1190 2.0865 1.2683 1.2683 0.9973 0.9973 1.0163 0.1052 0.0865
0.6627 0.6627 0.5996 0.5996 0.4174 0.5234
free energy = -0.387924090427E+03 energy without entropy= -0.387833237761E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1667239E-03 (-0.1175081E-03)
number of electron 292.0000009 magnetization 0.1453115
augmentation part -3.3560700 magnetization 0.0603631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
6.2717 6.2717 2.1208 1.2955 1.2955 1.1395 1.1395 0.1052 0.0865 0.9780
0.7655 0.7655 0.4174 0.6335 0.6335 0.5826 0.5826
free energy = -0.387923923703E+03 energy without entropy= -0.387834469500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.8045356E-04 (-0.1924738E-04)
number of electron 292.0000009 magnetization 0.1226860
augmentation part -3.3561212 magnetization 0.0533386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
7.2558 7.2558 2.1296 1.2984 1.2984 1.1511 1.1511 0.1052 0.0865 0.9823
0.8408 0.8408 0.6875 0.6875 0.4174 0.5791 0.5791 0.1793
free energy = -0.387924004156E+03 energy without entropy= -0.387833999179E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.9951101E-04 (-0.3734795E-04)
number of electron 292.0000009 magnetization -0.0176260
augmentation part -3.3561147 magnetization -0.0634124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
9.0365 9.0365 2.1016 1.3032 1.3032 1.2202 1.2202 0.9144 0.9144 0.9911
0.1052 0.0865 0.6938 0.6938 0.6070 0.6070 0.4175 0.5042 0.3598
free energy = -0.387924103668E+03 energy without entropy= -0.387833298054E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3440247E-03 (-0.1308812E-02)
number of electron 292.0000009 magnetization -0.1257842
augmentation part -3.3560167 magnetization -0.0267716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
10.4769 10.4769 2.1134 1.3012 1.3012 1.2933 1.2933 0.9741 0.9741 0.1052
0.0865 0.9643 0.7043 0.7043 0.4174 0.6031 0.6031 0.6087 0.6087 0.3014
free energy = -0.387924447692E+03 energy without entropy= -0.387829651831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.3118400E-03 (-0.9312012E-03)
number of electron 292.0000009 magnetization -0.0387112
augmentation part -3.3557261 magnetization 0.1751066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
10.4294 10.4294 2.1124 1.3012 1.3012 1.2948 1.2948 0.9743 0.9743 0.1052
0.0865 0.9644 0.7049 0.7049 0.4174 0.6033 0.6033 0.6097 0.6097 0.3017
0.0214
free energy = -0.387924759532E+03 energy without entropy= -0.387827933070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.2356379E-03 (-0.6308919E-03)
number of electron 292.0000009 magnetization 0.1418616
augmentation part -3.3555765 magnetization 0.2597056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
7.5912 7.5912 2.3166 2.2417 1.2957 1.2957 1.3863 1.3863 1.0295 1.0295
0.1052 0.0865 0.9170 0.8036 0.8036 0.6699 0.6699 0.4174 0.5625 0.5713
0.5713 0.2992
free energy = -0.387924523894E+03 energy without entropy= -0.387829336002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.8615577E-03 (-0.2736057E-02)
number of electron 292.0000009 magnetization 0.4421635
augmentation part -3.3556164 magnetization 0.3601992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
19.7378 3.5730 3.5730 2.3393 1.2935 1.2935 1.2889 1.2889 1.1327 1.1327
0.1052 0.0865 0.8546 0.8546 0.8342 0.6629 0.6629 0.4174 0.6657 0.5910
0.5649 0.5649 0.3004
free energy = -0.387923662337E+03 energy without entropy= -0.387834228762E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.3795804E-02 (-0.5672293E-02)
number of electron 292.0000009 magnetization 0.2093793
augmentation part -3.3553330 magnetization -0.1337363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
6.3003 4.6935 4.6935 2.4026 1.2943 1.2943 1.3602 1.3602 1.1078 1.1078
0.1052 0.0865 0.8681 0.8681 0.7801 0.7801 0.6800 0.6800 0.4174 0.5764
0.5664 0.5664 0.4748 0.3004
free energy = -0.387919866533E+03 energy without entropy= -0.387841706233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3301232E-02 (-0.3008671E-02)
number of electron 292.0000009 magnetization 0.1729826
augmentation part -3.3568418 magnetization 0.0204951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
6.9157 6.9157 2.5006 1.4944 1.4944 1.2926 1.2926 1.4746 1.4746 1.0967
1.0967 0.1052 0.0865 0.8803 0.8803 0.8520 0.7133 0.7133 0.5892 0.5892
0.4174 0.5958 0.5958 0.5595 0.3008
free energy = -0.387923167765E+03 energy without entropy= -0.387836509743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.3352846E-03 (-0.1562048E-03)
number of electron 292.0000009 magnetization -0.0203398
augmentation part -3.3562800 magnetization -0.1447663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
10.6041 10.6041 2.5652 1.2936 1.2936 1.5250 1.5250 1.1032 1.1032 1.1165
1.1165 0.1052 0.0865 0.8455 0.8455 0.8002 0.8002 0.7671 0.6600 0.6600
0.4174 0.5666 0.5666 0.5595 0.5595 0.3008
free energy = -0.387923503049E+03 energy without entropy= -0.387835777456E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1075009E-02 (-0.2166041E-02)
number of electron 292.0000009 magnetization -0.2033844
augmentation part -3.3563522 magnetization -0.1407685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
12.7055 12.7055 2.6417 1.2962 1.2962 1.6407 1.6407 0.9607 0.9607 0.1052
1.0255 1.0255 1.0211 1.0211 0.0865 0.8057 0.8057 0.7049 0.7049 0.7410
0.7410 0.4174 0.5351 0.5351 0.5141 0.5450 0.3008
free energy = -0.387924578059E+03 energy without entropy= -0.387830704108E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1080290E-02 (-0.2450742E-02)
number of electron 292.0000009 magnetization -0.3027310
augmentation part -3.3557719 magnetization -0.0494179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
13.7846 13.7846 2.6549 1.7783 1.7783 1.2966 1.2966 0.8967 0.8967 1.0866
1.0866 0.1052 0.0865 0.9781 0.9781 0.8684 0.8684 0.7163 0.7163 0.7166
0.7166 0.4174 0.5649 0.5590 0.5590 0.5119 0.5119 0.3009
free energy = -0.387925658348E+03 energy without entropy= -0.387828059470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.8764405E-03 (-0.7682523E-03)
number of electron 292.0000009 magnetization -0.2604707
augmentation part -3.3551903 magnetization 0.1019820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
13.5244 13.5244 2.6203 1.7389 1.7389 1.2962 1.2962 0.9246 0.9246 1.0547
1.0547 0.1052 0.9873 0.9873 0.0865 0.8696 0.8696 0.7508 0.7508 0.7180
0.7180 0.4174 0.5738 0.5562 0.5562 0.5262 0.5262 0.3513 0.3009
free energy = -0.387926534789E+03 energy without entropy= -0.387828117902E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.3733454E-03 (-0.1575853E-03)
number of electron 292.0000009 magnetization -0.2175564
augmentation part -3.3551039 magnetization 0.0978157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
13.1779 13.1779 2.6302 1.6911 1.6911 1.2960 1.2960 0.9284 0.9284 0.7369
1.0537 1.0537 0.1052 1.0069 1.0069 0.0865 0.7623 0.7623 0.8793 0.8793
0.7119 0.7119 0.4174 0.5247 0.5247 0.5606 0.5606 0.5611 0.3009 0.1845
free energy = -0.387926161444E+03 energy without entropy= -0.387827968357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.3612018E-03 (-0.1374639E-03)
number of electron 292.0000009 magnetization -0.0734439
augmentation part -3.3552110 magnetization 0.1944117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
11.2761 11.2761 3.1669 2.6218 1.8090 1.8090 1.2954 1.2954 0.8862 0.8862
1.1278 1.1278 0.1052 0.9730 0.9730 0.9833 0.0865 0.6801 0.6801 0.7216
0.7216 0.6393 0.6393 0.5853 0.5853 0.4174 0.5317 0.5317 0.4962 0.4962
0.3008
free energy = -0.387925800242E+03 energy without entropy= -0.387828020251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1023520E-02 (-0.1495170E-02)
number of electron 292.0000009 magnetization 0.1041376
augmentation part -3.3554235 magnetization 0.2150032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
12.6256 7.2935 7.2935 2.6244 1.8200 1.8200 1.2951 1.2951 0.8726 0.8726
1.1523 1.1523 0.1052 0.9743 0.9743 0.9883 0.0865 0.6784 0.6784 0.7103
0.7103 0.6680 0.6680 0.6572 0.6572 0.4174 0.5269 0.5269 0.5349 0.5349
0.3008 0.3822
free energy = -0.387924776722E+03 energy without entropy= -0.387829594018E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1095616E-02 (-0.2039563E-02)
number of electron 292.0000009 magnetization 0.0042055
augmentation part -3.3556248 magnetization -0.0643920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
8.5731 8.3279 8.3279 2.6092 1.8213 1.8213 1.2951 1.2951 0.8754 0.8754
1.1569 1.1569 0.9737 0.9737 1.0008 0.1052 0.6954 0.6954 0.0865 0.1941
0.7164 0.7164 0.6562 0.6562 0.6545 0.6545 0.5518 0.5385 0.5385 0.4174
0.4571 0.4376 0.3008
free energy = -0.387923681106E+03 energy without entropy= -0.387833735537E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.6754575E-03 (-0.6420954E-03)
number of electron 292.0000009 magnetization -0.1315975
augmentation part -3.3560377 magnetization -0.1020191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
11.5530 11.5530 2.6308 1.8753 1.8753 1.8001 1.8001 1.2951 1.2951 0.8776
0.8776 1.1563 1.1563 0.9741 0.9741 0.1052 0.9798 0.7238 0.7238 0.0865
0.7489 0.7489 0.6559 0.6559 0.6438 0.6438 0.5755 0.5755 0.5327 0.5327
0.4174 0.3008 0.3796 0.3796
free energy = -0.387924356564E+03 energy without entropy= -0.387831237096E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.8620476E-03 (-0.1265870E-02)
number of electron 292.0000009 magnetization -0.1598481
augmentation part -3.3559031 magnetization 0.0100252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
13.0115 13.0115 2.6585 2.0063 2.0063 1.7557 1.7557 1.2951 1.2951 0.8727
0.8727 1.1534 1.1534 0.1052 0.9863 0.9863 0.7330 0.7330 0.9276 0.0865
0.7608 0.7608 0.7143 0.6683 0.6683 0.6220 0.5417 0.5417 0.5297 0.5297
0.4174 0.4166 0.4166 0.3008 0.3759
free energy = -0.387925218611E+03 energy without entropy= -0.387828784752E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.2332696E-03 (-0.1005576E-03)
number of electron 292.0000009 magnetization -0.1965224
augmentation part -3.3555783 magnetization 0.0040138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
14.3511 14.3511 2.6162 2.1849 2.1849 1.7439 1.7439 1.2948 1.2948 0.8681
0.8681 1.1628 1.1628 0.9931 0.9931 0.1052 0.7793 0.7793 0.9635 0.7968
0.7968 0.0865 0.6794 0.6794 0.6499 0.6499 0.5674 0.5674 0.4174 0.5068
0.5068 0.4282 0.4282 0.3008 0.3319 0.3319
free energy = -0.387925451881E+03 energy without entropy= -0.387828499819E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2847293E-03 (-0.9633789E-04)
number of electron 292.0000009 magnetization -0.1923793
augmentation part -3.3554666 magnetization 0.0469850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
14.8578 14.8578 2.3069 2.3069 2.6090 1.7253 1.7253 1.2947 1.2947 0.8665
0.8665 1.1729 1.1729 0.1052 0.7935 0.7935 0.9895 0.9895 0.9581 0.0865
0.7872 0.7872 0.7318 0.6772 0.6772 0.5879 0.5596 0.5596 0.5265 0.5265
0.4174 0.4130 0.4130 0.3710 0.3710 0.3005 0.3013
free energy = -0.387925736610E+03 energy without entropy= -0.387828214252E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.3240938E-04 (-0.3570106E-05)
number of electron 292.0000009 magnetization -0.1872612
augmentation part -3.3554044 magnetization 0.0477937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
14.7418 14.7418 2.6001 2.2878 2.2878 1.7328 1.7328 1.2947 1.2947 0.8667
0.8667 1.1783 1.1783 0.9897 0.9897 0.7991 0.7991 0.1052 0.9258 0.7914
0.7914 0.0865 0.1290 0.7626 0.6718 0.6718 0.5954 0.5596 0.5596 0.5221
0.5221 0.4174 0.4225 0.4225 0.3687 0.3687 0.3008 0.3333
free energy = -0.387925704201E+03 energy without entropy= -0.387828240367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4158631E-04 (-0.1807381E-05)
number of electron 292.0000009 magnetization -0.1882491
augmentation part -3.3554104 magnetization 0.0413158
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
14.8707 14.8707 2.6021 2.3186 2.3186 1.7362 1.7362 1.2947 1.2947 0.8665
0.8665 1.1773 1.1773 0.9888 0.9888 0.7958 0.7958 0.9292 0.1052 0.7904
0.7904 0.0865 0.7532 0.6709 0.6709 0.2039 0.2039 0.5942 0.5587 0.5587
0.5224 0.5224 0.4174 0.4152 0.4152 0.3687 0.3687 0.3008 0.3468
free energy = -0.387925662615E+03 energy without entropy= -0.387828274564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.8052122E-05 (-0.1222945E-06)
number of electron 292.0000009 magnetization -0.1882491
augmentation part -3.3554104 magnetization 0.0413158
free energy = -0.387925670667E+03 energy without entropy= -0.387828268103E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0853 2 -89.3276 3 -88.9214 4 -89.3838 5 -89.5002
6 -89.5114 7 -89.1533 8 -89.0697 9 -89.1872 10 -89.0937
11 -89.0661 12 -89.1965 13 -89.3103 14 -89.4646 15 -89.9871
16 -89.1836 17 -89.4252 18 -89.2102 19 -89.2547 20 -89.3387
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.104 26.657 -0.004 0.002 -0.000 -0.007 0.003 -0.000
26.657 37.201 -0.006 0.002 -0.000 -0.010 0.005 -0.000
-0.004 -0.006 4.282 0.001 -0.000 7.984 0.001 -0.000
0.002 0.002 0.001 4.282 0.000 0.001 7.985 0.001
-0.000 -0.000 -0.000 0.000 4.283 -0.000 0.001 7.986
-0.007 -0.010 7.984 0.001 -0.000 14.897 0.002 -0.000
0.003 0.005 0.001 7.985 0.001 0.002 14.899 0.001
-0.000 -0.000 -0.000 0.001 7.986 -0.000 0.001 14.900
pseudopotential strength for first ion, spin component: 2
19.103 26.656 -0.004 0.002 -0.000 -0.007 0.003 -0.000
26.656 37.200 -0.006 0.002 -0.000 -0.010 0.004 -0.000
-0.004 -0.006 4.282 0.000 -0.000 7.983 0.001 -0.000
0.002 0.002 0.000 4.282 0.000 0.001 7.984 0.001
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0.003 0.004 0.001 7.984 0.001 0.002 14.897 0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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0.000 0.000 0.001 0.001 0.008 -0.000 -0.000 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29941.31964-35096.64027 29829.92956 21.93810 232.04523 -97.52189
Hartree 33377.59162-30123.33156 33014.60126 30.63291 150.39041 -66.05184
E(xc) -1102.00898 -1101.73401 -1100.83921 0.04038 -0.00544 -0.19556
Local -67292.59428 61258.61077-66786.47840 -51.80538 -369.84249 164.94850
n-local 1467.61422 1462.77144 1462.24793 -0.68772 4.80780 3.11273
augment -216.98069 -214.62867 -216.11749 1.04217 -1.74669 -0.99223
Kinetic 3716.82443 3686.74564 3681.45911 -1.68883 -17.66329 -4.94843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.3340718 -11.6385608 1.3708580 -0.5283549 -2.0144638 -1.6487338
in kB 6.3485392 -8.8657574 1.0442609 -0.4024781 -1.5345323 -1.2559349
external PRESSURE = -0.4909858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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)
-----------------------------------------------------------------------------------
0.16240 11.68877 0.79196 0.004786 -0.019727 -0.034433
0.07755 13.66248 4.67377 0.032355 0.066560 0.023050
2.12751 11.68444 2.05951 -0.074365 -0.019927 0.104614
2.02823 13.64836 3.32609 -0.026821 0.003831 -0.047640
0.00000 6.00516 4.68704 -0.259062 -0.210807 1.067139
1.91578 6.00516 3.44091 0.238483 -0.613438 -1.088046
0.00000 7.85188 0.68394 -0.018573 -0.166927 -0.693323
1.91578 7.85188 2.02538 -0.172501 0.494086 0.038839
0.00000 9.78944 4.73287 0.033789 -0.096266 0.293796
1.91578 9.78944 3.39507 0.223818 -0.213989 -0.091450
0.03490 11.74065 6.06491 -0.000384 0.070871 -0.097504
0.07862 13.69639 10.36013 0.048500 0.016927 0.015100
1.93408 11.82983 7.50220 -0.022922 -0.013220 0.063462
1.81169 13.89257 8.80642 0.051153 -0.006229 0.014679
1.91578 6.00516 8.85954 -0.484501 0.450784 0.112658
0.00000 7.85188 6.10257 0.036285 0.304568 -0.361677
1.91578 7.85188 7.44401 0.090759 -0.013989 -0.231276
0.00000 9.78944 10.15150 0.392184 -0.285114 0.655763
1.91578 9.78944 8.81370 0.098991 0.283390 -0.379338
3.99216 11.85761 0.47625 -0.020395 0.001353 -0.016606
3.91072 13.79084 4.75282 -0.041026 -0.123181 -0.136973
5.78589 11.71124 2.10191 -0.001706 -0.055542 0.044100
5.79530 13.67643 3.34101 0.010580 -0.020055 -0.042159
3.83155 6.00516 4.68704 -0.029062 0.654510 1.472755
5.74733 6.00516 3.44091 -0.047959 -0.529095 -1.211785
3.83155 7.85188 0.68394 -0.014649 0.603826 -0.298466
5.74733 7.85188 2.02538 0.127449 0.462322 -0.013045
3.83155 9.78944 4.73287 0.013184 -0.180331 0.491525
5.74733 9.78944 3.39507 -0.121809 -0.205713 -0.012327
3.85825 11.79679 6.10249 -0.016287 -0.055402 -0.087044
3.71723 14.02323 10.17242 0.000669 -0.024703 0.054849
5.79548 11.82143 7.45274 0.033463 -0.064240 0.004754
5.76520 13.61723 9.09756 -0.011901 0.038913 0.012064
3.83155 6.00516 10.10567 -0.006810 -0.937068 1.423317
5.74733 6.00516 8.85954 0.751156 0.499667 -0.520584
5.74733 7.85188 7.44401 -0.149897 0.028334 0.079646
3.83155 9.78944 10.15150 -0.481698 -0.242367 0.502387
5.74733 9.78944 8.81370 -0.167158 -0.119726 -1.168332
0.67368 16.60783 8.69454 -0.089723 -0.073176 0.040882
3.67187 16.85503 5.21440 -0.248822 -0.044771 -0.220971
1.43907 15.26673 7.86489 0.078190 -0.075275 -0.010044
3.95366 15.25631 5.55026 -0.142033 0.234511 -0.022179
0.10063 15.05900 5.56146 0.063748 -0.002492 -0.089938
2.04238 15.00260 2.30456 -0.057200 -0.020871 0.099249
0.14943 14.98740 0.62001 0.027582 -0.064895 -0.083978
5.82577 14.95546 2.23755 0.005969 0.039886 0.026110
3.84778 15.30434 0.42169 -0.029475 -0.038650 -0.100126
5.39712 12.04851 10.11909 -0.052159 -0.110605 0.087121
7.54150 4.64464 5.74146 -0.000803 0.047915 0.007188
1.88328 4.64105 2.38884 0.016435 0.012147 0.024415
1.37466 4.48672 8.58530 -0.001550 -0.016519 -0.002501
5.95670 4.61998 2.48806 -0.010960 -0.001361 0.001681
3.91281 4.67734 0.32610 -0.006289 0.000115 -0.005205
6.26748 4.57852 8.16420 -0.003752 0.000043 0.005816
5.03983 17.55333 3.86099 -0.043464 0.002315 0.181493
6.00701 15.63263 8.11571 0.104558 0.057134 0.027334
3.82027 17.88037 6.95409 0.015048 0.093168 -0.066524
0.34782 18.01994 7.15517 0.002740 0.103904 -0.067601
0.62671 15.06105 6.41029 -0.052005 0.068821 -0.011926
1.25206 15.02748 1.64068 0.003501 0.046668 0.006952
6.99584 15.05464 1.22487 -0.006431 0.017251 0.030888
5.04264 15.12902 1.63289 -0.012541 -0.031912 -0.024364
3.11608 15.31223 1.11233 -0.010102 0.033725 0.040394
6.17060 11.43819 10.27982 0.038058 0.013603 -0.020467
1.26650 16.81508 4.95082 0.135392 0.249502 0.103465
2.04563 16.80092 3.48372 0.144817 0.176775 0.062596
7.62736 3.77072 5.32202 0.002850 -0.032094 -0.019418
0.98207 4.37048 2.12093 -0.010050 -0.010210 -0.001933
0.40932 4.35685 8.40667 0.000845 0.003742 0.003185
5.31885 4.51329 1.73954 0.007937 0.006403 0.006285
3.13951 4.57409 0.93831 0.005918 0.002411 -0.000949
6.55194 4.62212 7.20471 0.003800 0.003622 -0.006007
2.12868 19.48253 4.42584 -0.038942 -0.676162 0.003769
2.12187 17.11820 4.46040 0.140793 0.222450 0.052818
-----------------------------------------------------------------------------------
total drift: -0.001083 0.037192 0.000316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9256706667 eV
energy without entropy= -387.8282681030 energy(sigma->0) = -387.89320315
d Force = 0.1753926E-01[ 0.144E-01, 0.207E-01] d Energy = 0.2011966E-01-0.258E-02
d Force = 0.1227663E+02[ 0.123E+02, 0.123E+02] d Ewald = 0.1227660E+02 0.313E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020120 1 .order -0.017539 -0.020719 -0.014360
(g-gl).g = 0.522E-01 g.g = 0.614E-01 gl.gl = 0.106E+00
g(Force) = 0.614E-01 g(Stress)= 0.000E+00 ortho = 0.558E-02
gamma = 0.49387
trial = 0.32318
opt step = 1.05304 (harmonic = 1.05304) maximal distance =0.07134140
next E = -387.939305 (d E = -0.03375)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3437046E-02 (-0.7165879E+00)
number of electron 292.0000025 magnetization -0.1881523
augmentation part -3.3555500 magnetization 0.0175733
free energy = -0.387922225569E+03 energy without entropy= -0.387827394822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.6732971E-01 (-0.4870883E-01)
number of electron 292.0000027 magnetization -0.1910739
augmentation part -3.3192314 magnetization 0.2138232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
0.1998
free energy = -0.387989555280E+03 energy without entropy= -0.387911837356E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1983975E-01 (-0.8397529E-01)
number of electron 292.0000024 magnetization -0.1953701
augmentation part -3.3784491 magnetization -0.0326937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
0.8317 0.0872
free energy = -0.387969715531E+03 energy without entropy= -0.387905650538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2744420E-01 (-0.8011310E-02)
number of electron 292.0000026 magnetization -0.2007449
augmentation part -3.3567881 magnetization 0.0593390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
0.8729 0.8729 0.0869
free energy = -0.387942271326E+03 energy without entropy= -0.387846362107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.4497073E-02 (-0.2114290E-02)
number of electron 292.0000026 magnetization -0.2013728
augmentation part -3.3525533 magnetization -0.1223148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
1.0179 1.0179 0.0870 0.0897
free energy = -0.387946768399E+03 energy without entropy= -0.387851627479E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.2158919E-02 (-0.2667484E-03)
number of electron 292.0000026 magnetization -0.2108031
augmentation part -3.3505833 magnetization -0.0415580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
1.1450 1.1450 0.3596 0.0870 0.1028
free energy = -0.387944609480E+03 energy without entropy= -0.387846801612E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.2202239E-02 (-0.6236300E-03)
number of electron 292.0000026 magnetization -0.2280099
augmentation part -3.3517444 magnetization 0.0911009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.8051 1.1176 0.7103 0.4318 0.0870 0.1030
free energy = -0.387942407241E+03 energy without entropy= -0.387844277057E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.1135600E-03 (-0.2504740E-03)
number of electron 292.0000026 magnetization -0.2375092
augmentation part -3.3535264 magnetization 0.1463715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.0441 1.0263 0.7003 0.7003 0.0870 0.3846 0.1030
free energy = -0.387942520801E+03 energy without entropy= -0.387844486718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.1417601E-03 (-0.5406240E-04)
number of electron 292.0000026 magnetization -0.2507311
augmentation part -3.3534198 magnetization 0.1687654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
2.1431 0.8747 0.8747 0.9697 0.6732 0.0870 0.3964 0.1030
free energy = -0.387942379041E+03 energy without entropy= -0.387844470615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2911781E-03 (-0.5051592E-04)
number of electron 292.0000026 magnetization -0.2550027
augmentation part -3.3528998 magnetization 0.1889332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
2.1486 1.0115 1.0115 0.9711 0.0870 0.1030 0.5369 0.5369 0.3669
free energy = -0.387942087863E+03 energy without entropy= -0.387844338982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.7567897E-04 (-0.6737779E-05)
number of electron 292.0000026 magnetization -0.2518754
augmentation part -3.3529502 magnetization 0.2004558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.1426 1.0102 1.0102 0.9757 0.5282 0.5282 0.1030 0.0870 0.3544 0.0862
free energy = -0.387942012184E+03 energy without entropy= -0.387844286832E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5176194E-04 (-0.1852946E-05)
number of electron 292.0000026 magnetization -0.2350345
augmentation part -3.3529455 magnetization 0.2114377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
2.1439 1.0134 1.0134 0.9736 0.5296 0.5296 0.0870 0.1030 0.3416 0.2448
0.1934
free energy = -0.387942063946E+03 energy without entropy= -0.387844282236E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1872251E-03 (-0.4367284E-04)
number of electron 292.0000026 magnetization -0.1680201
augmentation part -3.3529937 magnetization 0.2492051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
4.1908 2.1178 1.1263 1.1263 0.1030 0.0870 0.9095 0.6958 0.6958 0.3906
0.5758 0.5758
free energy = -0.387942251171E+03 energy without entropy= -0.387844358606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1765210E-03 (-0.6740813E-03)
number of electron 292.0000026 magnetization -0.0784505
augmentation part -3.3527722 magnetization 0.2293486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
9.9653 2.2795 1.1921 1.1921 0.8783 0.8783 0.0870 0.1030 0.8481 0.3915
0.5956 0.5956 0.5466
free energy = -0.387942427692E+03 energy without entropy= -0.387844791847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1010857E-02 (-0.1092039E-02)
number of electron 292.0000026 magnetization -0.0326344
augmentation part -3.3528264 magnetization 0.1304693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
13.4942 2.3271 1.1916 1.1916 1.0511 1.0511 0.1030 0.0870 0.9197 0.6383
0.6383 0.3913 0.5839 0.5385
free energy = -0.387941416835E+03 energy without entropy= -0.387845617208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.7067112E-03 (-0.2509867E-03)
number of electron 292.0000026 magnetization 0.0606114
augmentation part -3.3533545 magnetization 0.1626848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
17.9478 2.3125 1.2373 1.2373 1.1660 1.1660 0.1030 0.0870 0.9887 0.7878
0.7878 0.3913 0.6203 0.6203 0.5492
free energy = -0.387940710124E+03 energy without entropy= -0.387846349353E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1526437E-02 (-0.7566433E-03)
number of electron 292.0000026 magnetization 0.1440000
augmentation part -3.3534038 magnetization 0.1262310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1706
21.8373 2.3675 1.2975 1.2975 1.2280 1.2280 0.1030 0.0870 0.8861 0.8861
0.8884 0.6194 0.6194 0.3914 0.4964 0.4964
free energy = -0.387939183688E+03 energy without entropy= -0.387847978587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1473768E-02 (-0.5530007E-03)
number of electron 292.0000026 magnetization 0.0746293
augmentation part -3.3536000 magnetization -0.0348940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
14.1490 2.2683 2.3988 1.3123 1.3123 1.1246 1.1246 0.1030 0.0870 0.9421
0.9421 0.3913 0.7892 0.6784 0.6784 0.5540 0.5540
free energy = -0.387937709919E+03 energy without entropy= -0.387849846672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.1300975E-02 (-0.3488461E-03)
number of electron 292.0000026 magnetization 0.0431315
augmentation part -3.3538159 magnetization 0.0063591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
9.3432 5.5997 2.3761 1.3773 1.3773 1.1301 1.1301 0.1030 0.0870 0.9530
0.9530 0.8789 0.6675 0.6675 0.5539 0.5539 0.3913 0.3550
free energy = -0.387939010894E+03 energy without entropy= -0.387848471764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.5426788E-03 (-0.9070837E-04)
number of electron 292.0000026 magnetization -0.1713486
augmentation part -3.3537220 magnetization -0.1750243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
10.4546 10.4546 2.3989 1.6083 1.1593 1.1593 0.1030 0.0870 1.0652 1.0652
0.9065 0.9065 0.6746 0.6746 0.6783 0.3914 0.5539 0.5427 0.4472
free energy = -0.387939553573E+03 energy without entropy= -0.387847957474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2611000E-02 (-0.3331376E-02)
number of electron 292.0000026 magnetization -0.1821659
augmentation part -3.3531746 magnetization 0.0448559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
11.6323 11.6323 2.4203 1.5407 1.1587 1.1587 1.2357 0.1030 0.0870 0.8923
0.8923 0.9029 0.6930 0.6930 0.6305 0.6305 0.3914 0.5071 0.5071 0.2606
free energy = -0.387942164573E+03 energy without entropy= -0.387845179375E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2079493E-03 (-0.1094912E-03)
number of electron 292.0000026 magnetization -0.1732314
augmentation part -3.3526261 magnetization 0.0664543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
11.0588 11.0588 2.4307 1.7146 1.1543 1.1543 1.1229 0.9656 0.9656 0.1030
0.8941 0.0870 0.6446 0.6446 0.6467 0.3913 0.5493 0.5493 0.2858 0.2858
0.2405
free energy = -0.387942372522E+03 energy without entropy= -0.387845233465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.6276340E-04 (-0.8169784E-05)
number of electron 292.0000026 magnetization -0.1796180
augmentation part -3.3526858 magnetization 0.0507142
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
11.1527 11.1527 2.4475 1.7194 1.1549 1.1549 1.1179 0.9596 0.9596 0.8987
0.1030 0.0870 0.6486 0.6486 0.5989 0.5989 0.3914 0.5229 0.4810 0.3303
0.3303 0.2435
free energy = -0.387942309759E+03 energy without entropy= -0.387845291647E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.6388617E-04 (-0.4083268E-05)
number of electron 292.0000026 magnetization -0.1671170
augmentation part -3.3527187 magnetization 0.0705429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
10.7454 10.7454 2.4400 1.7074 1.1452 1.1452 1.1586 0.9760 0.9760 0.6044
0.6044 0.1030 0.0870 0.8293 0.6770 0.6770 0.6473 0.6473 0.3913 0.5322
0.5322 0.4237 0.2470
free energy = -0.387942373645E+03 energy without entropy= -0.387845246150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.9959867E-04 (-0.1677076E-04)
number of electron 292.0000026 magnetization -0.0827879
augmentation part -3.3526010 magnetization 0.1394615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
9.2149 9.2149 2.4623 1.0550 1.0550 1.4503 1.4213 1.1507 1.1507 0.6908
0.9619 0.9619 0.1030 0.0870 0.8298 0.7120 0.7120 0.6531 0.6531 0.3913
0.5413 0.5413 0.5261 0.2483
free energy = -0.387942274046E+03 energy without entropy= -0.387845301247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.7828298E-03 (-0.6117282E-03)
number of electron 292.0000026 magnetization 0.0281630
augmentation part -3.3523016 magnetization 0.1543795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
13.3570 2.9481 2.1082 2.1082 2.4117 0.8796 1.2517 1.2517 1.4328 1.4328
0.9336 0.9336 0.1030 0.0870 0.9237 0.7486 0.7486 0.6675 0.6675 0.3913
0.6491 0.6491 0.5434 0.5434 0.2481
free energy = -0.387941491216E+03 energy without entropy= -0.387846137522E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1043403E-02 (-0.1065577E-02)
number of electron 292.0000026 magnetization 0.0787489
augmentation part -3.3519490 magnetization 0.0808784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
15.8699 2.1293 2.4190 2.4190 2.3630 0.9313 1.5670 1.2580 1.2580 1.2125
0.1030 0.9213 0.9213 0.0870 1.0011 0.7390 0.7390 0.6849 0.6849 0.6486
0.6486 0.3913 0.5391 0.5391 0.3578 0.2480
free energy = -0.387940447813E+03 energy without entropy= -0.387848189865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.4904094E-03 (-0.2167521E-03)
number of electron 292.0000026 magnetization 0.0771823
augmentation part -3.3519066 magnetization 0.0273001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
15.8752 2.1277 2.4196 2.4196 2.3631 0.9315 1.5663 1.2579 1.2579 1.2132
0.9214 0.9214 0.1030 1.0010 0.0870 0.7387 0.7387 0.6849 0.6849 0.6485
0.6485 0.3913 0.5391 0.5391 0.0026 0.3565 0.2480
free energy = -0.387939957404E+03 energy without entropy= -0.387849361546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2369382E-04 (-0.4282989E-05)
number of electron 292.0000026 magnetization 0.0579415
augmentation part -3.3519946 magnetization 0.0094965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
14.7064 2.7094 2.2223 2.2223 2.3307 1.7158 0.8562 1.2674 1.2674 1.0727
1.0727 0.9292 0.9292 0.1030 0.4655 0.0870 0.7333 0.7333 0.7035 0.7035
0.6534 0.6534 0.3913 0.5332 0.5332 0.4668 0.2480 0.1708
free energy = -0.387939981098E+03 energy without entropy= -0.387849332897E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2143913E-03 (-0.2627841E-04)
number of electron 292.0000026 magnetization 0.0557656
augmentation part -3.3519583 magnetization 0.0269194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
15.4328 2.3127 2.2892 2.2892 2.3270 1.7014 0.9208 1.2625 1.2625 1.0813
1.0813 0.9320 0.9320 0.1030 0.0870 0.7216 0.7216 0.7067 0.7067 0.6540
0.6540 0.3913 0.5326 0.5326 0.4764 0.3475 0.3475 0.2479 0.2034
free energy = -0.387940195489E+03 energy without entropy= -0.387848888208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2251512E-04 (-0.1291765E-05)
number of electron 292.0000026 magnetization 0.1026474
augmentation part -3.3519007 magnetization 0.0760608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
17.5425 2.5775 2.5775 2.3351 1.3436 1.1413 1.7021 1.2435 1.2435 1.2180
0.7624 0.7624 0.9362 0.9362 0.1030 0.0870 0.7462 0.7462 0.8159 0.6956
0.6956 0.6754 0.6754 0.3913 0.5381 0.5381 0.4275 0.4275 0.2480 0.2167
free energy = -0.387940218004E+03 energy without entropy= -0.387848838220E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.4568201E-03 (-0.1705877E-03)
number of electron 292.0000026 magnetization 0.1365635
augmentation part -3.3517994 magnetization 0.0619576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
20.8144 2.9982 2.9982 2.3208 1.1331 1.1331 1.5716 1.3409 1.2457 1.2457
0.9488 0.9488 0.9492 0.9492 0.1030 0.0870 0.8231 0.6866 0.6866 0.6828
0.6828 0.6707 0.6707 0.5387 0.5387 0.4945 0.4945 0.3913 0.3987 0.2480
0.2036
free energy = -0.387939761184E+03 energy without entropy= -0.387849983797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3490810E-03 (-0.9483436E-04)
number of electron 292.0000026 magnetization 0.1215550
augmentation part -3.3517962 magnetization 0.0133240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
19.6205 2.8656 2.8656 2.3291 1.1636 1.1636 1.5902 1.2436 1.2436 1.3293
0.8695 0.8695 0.9536 0.9536 0.1030 0.0870 0.8347 0.6917 0.6917 0.6747
0.6747 0.6665 0.6665 0.5233 0.5233 0.5391 0.5391 0.3913 0.2914 0.4229
0.2480 0.2053
free energy = -0.387939412103E+03 energy without entropy= -0.387850864387E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.1651216E-03 (-0.1885243E-04)
number of electron 292.0000026 magnetization 0.0749355
augmentation part -3.3518879 magnetization -0.0185169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
15.4752 3.0066 2.6325 2.6325 2.3725 1.0282 1.0282 1.6444 1.2517 1.2517
1.2836 0.8758 0.8758 0.9594 0.9594 0.1030 0.0870 0.8176 0.6982 0.6982
0.5412 0.5412 0.6752 0.6752 0.6748 0.6748 0.5357 0.5357 0.3913 0.4475
0.3522 0.2480 0.2075
free energy = -0.387939577225E+03 energy without entropy= -0.387850475192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.4549635E-03 (-0.1583413E-03)
number of electron 292.0000026 magnetization -0.0167386
augmentation part -3.3520652 magnetization -0.0631750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
10.5750 7.1007 2.4895 2.4895 2.3743 1.0544 1.0544 1.6535 1.2686 1.2686
1.2705 0.9415 0.9415 0.9539 0.9539 0.1030 0.0870 0.5293 0.5293 0.8145
0.6796 0.6796 0.6774 0.6774 0.6684 0.6684 0.5372 0.5372 0.4223 0.4223
0.3913 0.4089 0.2480 0.2069
free energy = -0.387940032188E+03 energy without entropy= -0.387849294846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.8200046E-03 (-0.6135696E-03)
number of electron 292.0000026 magnetization -0.2768961
augmentation part -3.3522851 magnetization -0.2280709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
15.6050 15.6050 2.3639 1.9611 1.9611 1.0674 1.0674 1.3969 1.3969 1.4593
1.4852 1.1916 1.1916 0.1030 0.9217 0.9217 0.0870 0.5648 0.5648 0.6647
0.6647 0.6973 0.6973 0.7658 0.7513 0.6686 0.6686 0.6437 0.5356 0.5356
0.5085 0.3914 0.3914 0.2480 0.2070
free energy = -0.387940852193E+03 energy without entropy= -0.387847248084E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.2242370E-02 (-0.5569067E-02)
number of electron 292.0000026 magnetization -0.0644885
augmentation part -3.3521197 magnetization 0.2692028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
9.7475 6.9354 2.5257 2.5257 1.8355 2.4193 1.0766 1.0766 1.6922 1.2765
1.2765 1.0481 1.0481 1.1781 0.1030 0.0870 0.8449 0.8449 0.8530 0.8530
0.5594 0.5594 0.7384 0.7384 0.8208 0.6443 0.6443 0.6845 0.6845 0.5408
0.5408 0.5282 0.3913 0.3906 0.2480 0.2070
free energy = -0.387943094562E+03 energy without entropy= -0.387844934769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1795669E-02 (-0.3866653E-02)
number of electron 292.0000026 magnetization -0.1204615
augmentation part -3.3520679 magnetization -0.0244367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
10.2269 10.2269 2.3806 2.4453 1.9766 1.9766 1.0726 1.0726 1.5964 1.4499
1.4499 1.1699 1.0431 1.0431 0.9052 0.9052 1.0144 1.0144 0.1030 0.0870
0.8793 0.7025 0.7025 0.5573 0.5573 0.6949 0.6949 0.6460 0.6460 0.5442
0.5442 0.5469 0.5469 0.3913 0.3863 0.2480 0.2070
free energy = -0.387941298893E+03 energy without entropy= -0.387846439217E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.6457630E-03 (-0.2491149E-03)
number of electron 292.0000026 magnetization -0.0893966
augmentation part -3.3522236 magnetization 0.0693237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
11.7678 5.7375 5.7375 2.5608 1.8542 1.8542 1.0714 1.0714 1.2579 1.2579
1.4474 1.3156 1.3156 0.8982 0.8982 1.1110 1.1110 0.9635 0.9635 0.1030
0.0870 0.5542 0.5542 0.6861 0.6861 0.7126 0.7126 0.6304 0.6304 0.5813
0.5813 0.5454 0.5454 0.3913 0.4709 0.3867 0.2480 0.2070
free energy = -0.387941944656E+03 energy without entropy= -0.387845794262E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1923388E-03 (-0.6905177E-04)
number of electron 292.0000026 magnetization -0.0340417
augmentation part -3.3521017 magnetization 0.0905684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
17.0610 5.7837 5.7837 2.6692 2.1083 1.7315 1.7315 1.0709 1.0709 1.3843
1.3843 1.2552 1.2552 0.8938 0.8938 0.9419 0.9419 0.1030 0.9543 0.9543
0.0870 0.5532 0.5532 0.6776 0.6776 0.7018 0.7018 0.6429 0.6429 0.6381
0.6381 0.5392 0.5392 0.5496 0.3913 0.4675 0.3871 0.2480 0.2070
free energy = -0.387941752317E+03 energy without entropy= -0.387846261797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.3815524E-03 (-0.2197864E-03)
number of electron 292.0000026 magnetization 0.0009865
augmentation part -3.3521381 magnetization 0.0682584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
19.9516 5.9085 5.9085 2.6791 2.1664 1.6791 1.6791 1.0708 1.0708 1.2482
1.2482 1.3705 1.3705 0.8854 0.8854 0.1030 0.9257 0.9257 0.9607 0.9607
0.0870 0.5533 0.5533 0.7439 0.7439 0.6249 0.6249 0.7028 0.7028 0.6214
0.6214 0.5514 0.5514 0.5310 0.5310 0.3913 0.4567 0.3861 0.2480 0.2070
free energy = -0.387941370765E+03 energy without entropy= -0.387847261044E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2458796E-03 (-0.9452552E-04)
number of electron 292.0000026 magnetization 0.0306468
augmentation part -3.3522427 magnetization 0.0616530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
19.9533 5.9089 5.9089 2.6791 2.1664 1.6790 1.6790 1.0708 1.0708 1.2482
1.2482 1.3705 1.3705 0.8854 0.8854 0.9257 0.9257 0.1030 0.9607 0.9607
0.0870 0.5533 0.5533 0.7439 0.7439 0.6248 0.6248 0.7028 0.7028 0.6214
0.6214 0.5514 0.5514 0.5310 0.5310 0.3913 0.0009 0.4567 0.3861 0.2480
0.2070
free energy = -0.387941124886E+03 energy without entropy= -0.387848007176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1990064E-03 (-0.5801023E-04)
number of electron 292.0000026 magnetization 0.0867972
augmentation part -3.3522865 magnetization 0.0879613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
20.9203 6.1042 6.1042 2.6901 2.1652 1.6445 1.6445 1.0707 1.0707 1.3797
1.3797 1.2337 1.2337 0.8393 0.8393 0.9251 0.9251 0.1030 0.9614 0.9614
0.0870 0.7333 0.7333 0.5360 0.5360 0.5499 0.5499 0.7011 0.7011 0.5928
0.5928 0.6165 0.6165 0.5508 0.5508 0.5320 0.5320 0.3913 0.4558 0.3864
0.2480 0.2070
free energy = -0.387940925879E+03 energy without entropy= -0.387848703330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.4033096E-03 (-0.2111390E-03)
number of electron 292.0000026 magnetization 0.0807046
augmentation part -3.3522861 magnetization 0.0261118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
19.7265 5.9037 5.9037 2.6878 2.1614 1.6729 1.6729 1.0709 1.0709 0.7302
1.3709 1.3709 1.2434 1.2434 0.8864 0.8864 0.1030 0.9236 0.9236 0.9671
0.9671 0.0870 0.7357 0.7357 0.5574 0.5574 0.6076 0.6076 0.7014 0.7014
0.5615 0.5615 0.6179 0.6179 0.5505 0.5505 0.5354 0.5354 0.3913 0.4605
0.3866 0.2480 0.2070
free energy = -0.387940522569E+03 energy without entropy= -0.387850134864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.5295367E-04 (-0.8152961E-05)
number of electron 292.0000026 magnetization 0.1102356
augmentation part -3.3523955 magnetization 0.0614326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
21.0347 6.2564 6.2564 2.6956 2.1231 1.6247 1.6247 1.0707 1.0707 1.3559
1.3559 1.2364 1.2364 0.6731 0.6731 1.1098 0.8716 0.8716 0.1030 0.9186
0.9186 0.8768 0.0870 0.5543 0.5543 0.7273 0.7273 0.6573 0.6573 0.7041
0.7041 0.6240 0.6240 0.5479 0.5479 0.5286 0.5027 0.4559 0.4559 0.3913
0.3866 0.4032 0.2480 0.2070
free energy = -0.387940575523E+03 energy without entropy= -0.387849981270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.2158822E-03 (-0.5657026E-04)
number of electron 292.0000026 magnetization -0.0381506
augmentation part -3.3523558 magnetization -0.1153481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3669
50.9159 6.1187 6.1187 2.3334 2.3334 2.5034 0.7446 0.7446 1.3382 1.3382
1.6312 1.6312 1.0593 1.0593 1.0740 1.0740 0.1402 0.0781 0.9071 0.9071
0.4943 0.4943 0.7910 0.7910 0.5988 0.5988 0.1956 0.2339 0.2339 0.6788
0.6788 0.6198 0.6198 0.4025 0.4798 0.4798 0.5624 0.5624 0.5544 0.5544
free energy = -0.387940359641E+03 energy without entropy= -0.387850772908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.9984303E-03 (-0.1437333E-02)
number of electron 292.0000026 magnetization -0.1338271
augmentation part -3.3525622 magnetization -0.0624946
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6727
63.6380 5.8061 5.8061 2.9658 2.9658 2.5470 0.8908 0.8908 1.3551 1.3551
1.6780 1.5618 1.0819 1.0819 1.1383 1.1383 1.0165 1.0165 0.0883 0.0329
0.4853 0.4853 0.7317 0.7317 0.7924 0.7924 0.1919 0.2207 0.2207 0.6846
0.6846 0.6893 0.6893 0.3927 0.5109 0.5109 0.4749 0.5505 0.5505 0.5682
0.5682
free energy = -0.387941358071E+03 energy without entropy= -0.387847153874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.7118753E-03 (-0.7316835E-03)
number of electron 292.0000026 magnetization -0.2594294
augmentation part -3.3522708 magnetization -0.0875186
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5372
60.3088 5.6302 5.6302 2.9565 2.9565 2.6432 1.1299 1.4129 1.4129 1.6532
1.6532 1.0382 1.0382 0.5792 0.5792 1.1314 1.1314 1.0234 1.0234 0.0851
0.7239 0.7239 0.4840 0.4840 0.0589 0.7724 0.7724 0.1898 0.2221 0.2221
0.6901 0.6901 0.6955 0.6955 0.3882 0.5100 0.5100 0.4732 0.5546 0.5546
0.5650 0.5650
free energy = -0.387942069947E+03 energy without entropy= -0.387845645017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1034344E-02 (-0.1192496E-02)
number of electron 292.0000026 magnetization -0.2118514
augmentation part -3.3518435 magnetization 0.0966666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3873
55.7991 5.6625 5.6625 2.8073 2.8073 2.6416 1.5070 1.4234 1.4234 0.7155
0.7155 1.6202 1.6202 1.0283 1.0283 1.1451 1.1451 1.0282 1.0282 0.0894
0.0297 0.4775 0.4775 0.7258 0.7258 0.7712 0.7712 0.1928 0.1928 0.2527
0.2527 0.6945 0.6945 0.7069 0.7069 0.3884 0.5031 0.5031 0.4650 0.5458
0.5458 0.5670 0.5670
free energy = -0.387943104290E+03 energy without entropy= -0.387844953046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.3872409E-03 (-0.1939343E-03)
number of electron 292.0000026 magnetization -0.0986511
augmentation part -3.3517635 magnetization 0.1575456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3189
52.1885 6.2556 6.2556 2.8667 2.6225 2.6225 2.6226 1.4136 1.4136 1.6500
1.6500 0.7588 0.7588 0.9910 0.9910 1.1502 1.1502 1.0120 1.0120 0.0966
0.0684 0.4682 0.4682 0.7230 0.7230 0.8240 0.8240 0.1897 0.2238 0.2238
0.4172 0.4172 0.6988 0.6988 0.7091 0.7091 0.3902 0.4934 0.4934 0.5820
0.5820 0.5408 0.5408 0.5422
free energy = -0.387942717050E+03 energy without entropy= -0.387845047187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8896610E-03 (-0.9649648E-03)
number of electron 292.0000026 magnetization 0.0731767
augmentation part -3.3520709 magnetization 0.2080112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9502
28.2563 6.7520 6.7520 5.0574 5.0574 1.8285 1.8285 2.1334 1.6193 1.0658
1.0658 0.9697 0.9697 1.0975 1.0975 0.2119 0.2119 0.9893 0.9893 0.5783
0.5783 0.0257 0.7784 0.7784 0.2996 0.2996 0.1798 0.6252 0.6252 0.3152
0.3152 0.5981 0.5981 0.6030 0.6030 0.3562 0.3869 0.5066 0.5066 0.4975
free energy = -0.387941827388E+03 energy without entropy= -0.387846127418E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.1232156E-02 (-0.2073716E-02)
number of electron 292.0000026 magnetization 0.3013139
augmentation part -3.3525536 magnetization 0.2589786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
11.7652 10.7051 10.7051 6.4108 6.4108 1.9419 1.9419 2.1297 1.6197 1.0612
1.0612 1.1421 1.1421 0.9068 0.9068 0.1738 0.1738 0.7439 0.7439 0.9751
0.9751 0.0160 0.7769 0.7769 0.2434 0.2434 0.3797 0.3797 0.1800 0.6197
0.6197 0.4760 0.4760 0.6124 0.6124 0.3854 0.5935 0.5935 0.4881 0.4881
0.5509
free energy = -0.387940595233E+03 energy without entropy= -0.387849788772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2112588E-02 (-0.3266746E-02)
number of electron 292.0000026 magnetization 0.2650842
augmentation part -3.3525993 magnetization 0.0154227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7538
13.5556 10.4036 10.4036 6.0446 6.0446 1.9302 1.9302 2.0156 1.6667 1.0478
1.0478 0.8233 0.8233 0.8460 0.8460 1.0812 1.0812 1.0275 1.0275 0.2216
0.2216 0.7747 0.7747 0.0207 0.0207 0.3357 0.3357 0.1929 0.2729 0.2729
0.6089 0.6089 0.6177 0.6177 0.5047 0.5047 0.3935 0.5857 0.5857 0.4916
0.4916 0.5580
free energy = -0.387938482645E+03 energy without entropy= -0.387856040760E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5439925E-03 (-0.1692933E-03)
number of electron 292.0000026 magnetization 0.2615280
augmentation part -3.3531719 magnetization 0.0423110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
18.8675 8.6269 8.6269 6.3157 6.3157 1.8963 1.8963 2.0522 1.5661 0.3848
1.0421 1.0421 0.7786 0.7786 0.8639 0.8639 1.0942 1.0942 1.0207 1.0207
0.7605 0.7605 0.0239 0.0235 0.4044 0.4044 0.1898 0.1898 0.1861 0.2911
0.2911 0.6066 0.6066 0.6224 0.6224 0.5030 0.5030 0.3917 0.5827 0.5827
0.4891 0.4891 0.5554
free energy = -0.387939026637E+03 energy without entropy= -0.387855180092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.4307621E-04 (-0.3836463E-05)
number of electron 292.0000026 magnetization 0.2648216
augmentation part -3.3531641 magnetization 0.0490276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
18.2010 8.6548 8.6548 6.3015 6.3015 1.8801 1.8801 2.0844 1.5697 0.7799
0.7799 1.0592 1.0592 0.8695 0.8695 1.0847 1.0847 1.0146 1.0146 0.1837
0.5767 0.5767 0.1034 0.7702 0.7702 0.0024 0.2542 0.2542 0.1453 0.2323
0.3145 0.3145 0.6032 0.6032 0.6271 0.6271 0.4918 0.4918 0.3950 0.5847
0.5847 0.4984 0.4984 0.5577
free energy = -0.387939069714E+03 energy without entropy= -0.387855077900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3433226E-04 (-0.8512929E-06)
number of electron 292.0000026 magnetization 0.2385165
augmentation part -3.3531519 magnetization 0.0200538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
17.8526 17.8526 5.0687 5.0687 1.6802 1.6802 1.6545 1.2999 1.2999 0.8135
0.8135 1.3606 1.2191 1.2191 0.0403 0.0403 0.8869 0.8869 0.8122 0.8122
0.2145 0.2145 0.5381 0.5381 0.1563 0.7657 0.6835 0.6835 0.2591 0.4564
0.4564 0.6161 0.6161 0.4009 0.4009 0.5817 0.5817 0.4256 0.5252 0.5252
free energy = -0.387939035381E+03 energy without entropy= -0.387855167673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.2703693E-03 (-0.3887596E-04)
number of electron 292.0000026 magnetization 0.2023054
augmentation part -3.3531786 magnetization 0.0071561
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
11.6203 11.6203 5.5213 5.5213 4.3445 4.3445 1.3739 1.3739 1.6644 1.1080
1.1080 1.2675 1.2675 0.6365 0.6365 0.0996 0.8986 0.8986 0.7961 0.7961
0.0404 0.0404 0.5114 0.5114 0.2285 0.2285 0.6950 0.6950 0.1995 0.6513
0.6513 0.4613 0.4613 0.3603 0.3603 0.5747 0.5747 0.5204 0.5204 0.5131
0.4071
free energy = -0.387939305751E+03 energy without entropy= -0.387854476983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.3503755E-03 (-0.8212990E-04)
number of electron 292.0000026 magnetization 0.1017980
augmentation part -3.3531788 magnetization -0.0614705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
19.8335 5.8038 5.9147 5.9147 4.3667 4.3667 1.7635 1.4332 1.4332 1.0832
1.0832 1.2506 1.2506 0.6381 0.6381 0.1014 0.0913 0.0913 0.5422 0.5422
0.8774 0.8774 0.7904 0.7904 0.2277 0.2277 0.1926 0.7267 0.7267 0.6767
0.6767 0.4766 0.4766 0.3589 0.3589 0.3493 0.5415 0.5415 0.5632 0.5632
0.5225 0.4177
free energy = -0.387939656126E+03 energy without entropy= -0.387853447544E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.8145217E-03 (-0.6085496E-03)
number of electron 292.0000026 magnetization -0.0079493
augmentation part -3.3532528 magnetization -0.0769724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5351
60.3186 6.9129 6.9129 4.0297 4.0297 2.2579 1.8107 1.5743 1.5743 1.2637
1.2637 1.0379 1.0379 0.7383 0.7383 0.1596 0.1596 0.1008 0.8345 0.8345
0.3995 0.3995 0.8334 0.8334 0.7224 0.7224 0.2074 0.2074 0.6761 0.6761
0.4681 0.4681 0.2157 0.2973 0.2973 0.5729 0.5729 0.5375 0.5375 0.4472
0.4472 0.3943 0.4875
free energy = -0.387940470648E+03 energy without entropy= -0.387850594667E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.7667047E-03 (-0.7958803E-03)
number of electron 292.0000026 magnetization -0.1051099
augmentation part -3.3530682 magnetization -0.0641797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0978
86.6067 7.2023 7.2023 3.8234 3.8234 2.1588 1.8868 1.5005 1.5005 1.2858
1.2858 1.0806 1.0806 0.7735 0.7735 0.4197 0.4197 0.1018 0.1199 0.1199
0.8696 0.8696 0.8153 0.8153 0.2251 0.2251 0.6351 0.6351 0.1958 0.6504
0.6504 0.6795 0.6795 0.4776 0.4776 0.3455 0.3455 0.5356 0.5356 0.5664
0.5664 0.5223 0.3940 0.4244
free energy = -0.387941237353E+03 energy without entropy= -0.387847857171E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.6822751E-03 (-0.6566562E-03)
number of electron 292.0000026 magnetization -0.1997880
augmentation part -3.3527678 magnetization -0.0569088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
24.4027 13.7741 13.7741 2.7326 2.5306 1.2547 1.3405 1.3405 0.6891 0.6891
1.1996 1.1996 1.1694 0.9575 0.9575 0.7393 0.7393 0.1019 0.0895 0.0895
0.1894 0.1894 0.6307 0.6307 0.7583 0.7583 0.1987 0.6688 0.6688 0.6105
0.6105 0.4032 0.4032 0.3620 0.4808 0.4808 0.5508 0.5314 0.5314 0.4612
free energy = -0.387941919628E+03 energy without entropy= -0.387846069869E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.7410556E-03 (-0.6740400E-03)
number of electron 292.0000026 magnetization -0.2516590
augmentation part -3.3523942 magnetization -0.0060522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1545
36.2070 11.8914 11.8914 2.7180 2.4703 1.1847 1.1847 1.3127 1.3127 1.2139
1.2139 1.1249 0.1046 0.1046 0.2546 0.2546 0.9342 0.9342 0.7692 0.7692
0.0437 0.6383 0.6383 0.1628 0.3110 0.3110 0.7391 0.7391 0.6946 0.6946
0.6145 0.6145 0.4035 0.4035 0.3853 0.4570 0.5020 0.5020 0.5393 0.5393
0.5508
free energy = -0.387942660683E+03 energy without entropy= -0.387845129446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.4678774E-03 (-0.2108735E-03)
number of electron 292.0000026 magnetization -0.2478658
augmentation part -3.3520289 magnetization 0.0549897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
29.1849 12.4375 12.4375 2.7052 2.5416 1.4490 1.4490 1.2498 1.2498 1.1941
1.1941 1.1754 0.2054 0.2298 0.2298 0.0852 0.8555 0.8555 0.9677 0.9677
0.0027 0.5857 0.5857 0.3309 0.3309 0.2047 0.2047 0.6861 0.6861 0.7374
0.7374 0.6237 0.6237 0.4198 0.4198 0.3833 0.5345 0.5345 0.5730 0.5038
0.5038 0.4613
free energy = -0.387943128561E+03 energy without entropy= -0.387845023187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3051669E-04 (-0.5893054E-05)
number of electron 292.0000026 magnetization -0.2521497
augmentation part -3.3519454 magnetization 0.0466960
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
25.2273 13.2277 13.2277 2.8173 1.5950 1.5950 2.3343 1.2336 1.2336 1.1933
1.1933 1.1472 0.9877 0.9877 0.8561 0.8561 0.1663 0.1908 0.1908 0.0976
0.0976 0.0502 0.5628 0.5628 0.3594 0.3594 0.7016 0.7016 0.2144 0.2144
0.7336 0.7336 0.6324 0.6324 0.4202 0.4202 0.4037 0.4374 0.5303 0.5303
0.5702 0.5036 0.5036
free energy = -0.387943098044E+03 energy without entropy= -0.387845025611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3911369E-04 (-0.1562207E-05)
number of electron 292.0000026 magnetization -0.2144445
augmentation part -3.3519292 magnetization 0.0891261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
36.4032 11.7537 11.7537 2.7787 2.4178 1.4436 1.4436 1.2600 1.2600 1.2000
1.2000 1.1443 0.8651 0.8651 0.9811 0.9811 0.2215 0.2215 0.2681 0.2681
0.0938 0.5893 0.5893 0.0154 0.3354 0.3354 0.7240 0.7240 0.1268 0.2114
0.2114 0.6341 0.6341 0.7157 0.7157 0.4146 0.4146 0.3783 0.5387 0.5387
0.4373 0.5690 0.5048 0.5048
free energy = -0.387943137158E+03 energy without entropy= -0.387845027124E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.3391575E-03 (-0.1036635E-03)
number of electron 292.0000026 magnetization -0.1737737
augmentation part -3.3520250 magnetization 0.0881273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
31.1420 7.9271 7.9271 1.7385 2.4332 1.9665 1.9665 1.2006 1.2006 1.1808
1.1808 1.0893 0.8930 0.8930 0.1070 0.0502 0.2804 0.2804 0.0677 0.0677
0.6237 0.6237 0.4310 0.4310 0.6876 0.6876 0.6936 0.6936 0.2689 0.2689
0.3421 0.3421 0.4727 0.4727 0.5033 0.5033 0.5602 0.5602 0.4588 0.5434
free energy = -0.387942798000E+03 energy without entropy= -0.387845082760E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.3312303E-03 (-0.1268731E-03)
number of electron 292.0000026 magnetization -0.0702552
augmentation part -3.3522587 magnetization 0.1473158
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1063
44.4325 7.6903 7.6903 2.3870 1.9438 1.9438 1.2688 1.2688 1.1948 1.1948
0.3852 0.3852 1.1086 0.8872 0.8872 0.6180 0.6180 0.0974 0.7176 0.7176
0.6551 0.6551 0.2094 0.2094 0.0205 0.6967 0.6967 0.3055 0.3055 0.1852
0.2432 0.3274 0.3274 0.5313 0.5313 0.5611 0.5611 0.5168 0.5168 0.4522
0.4126
free energy = -0.387942466770E+03 energy without entropy= -0.387845325571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.7937951E-03 (-0.7761698E-03)
number of electron 292.0000026 magnetization -0.0056099
augmentation part -3.3525651 magnetization 0.1004885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1461
47.0384 7.6256 7.6256 2.4053 1.9665 1.9665 1.5560 1.5560 1.2256 1.2256
0.4274 1.1146 0.8329 0.8329 0.1651 0.8948 0.8948 0.0917 0.5642 0.5642
0.6732 0.6732 0.2361 0.2361 0.0669 0.0669 0.7031 0.7031 0.3998 0.3998
0.2867 0.2867 0.5881 0.5881 0.5104 0.5104 0.4659 0.4659 0.3528 0.3528
0.5244 0.4719
free energy = -0.387941672975E+03 energy without entropy= -0.387846645593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.4234876E-03 (-0.3166782E-03)
number of electron 292.0000026 magnetization 0.1031079
augmentation part -3.3529228 magnetization 0.1415991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6212
70.3110 6.8131 6.8131 2.3844 1.9418 1.9418 1.6455 1.6455 1.2777 1.2777
0.8943 0.8943 1.1678 0.3730 0.3730 0.1012 0.9045 0.9045 0.1289 0.1289
0.3813 0.3813 0.0253 0.6713 0.6713 0.5842 0.5842 0.7351 0.7351 0.2132
0.2132 0.2760 0.3675 0.3675 0.5173 0.5173 0.5840 0.5840 0.4731 0.4731
0.4534 0.4534 0.5264
free energy = -0.387941249487E+03 energy without entropy= -0.387847956593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.7754207E-03 (-0.7652663E-03)
number of electron 292.0000026 magnetization 0.1938962
augmentation part -3.3530277 magnetization 0.1239308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4819
62.7327 8.1173 8.1173 2.2783 2.2783 2.3875 1.9081 1.9081 1.2038 1.2038
0.6442 0.6442 1.1104 0.8008 0.8008 0.8881 0.8881 0.1020 0.2810 0.2810
0.0711 0.0711 0.0201 0.6314 0.6314 0.6564 0.6564 0.7416 0.7416 0.2554
0.2554 0.2988 0.2988 0.2794 0.5189 0.5189 0.5861 0.5861 0.4616 0.4616
0.4515 0.4515 0.4543 0.5262
free energy = -0.387940474066E+03 energy without entropy= -0.387850667969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.7224468E-03 (-0.5519601E-03)
number of electron 292.0000026 magnetization 0.4206555
augmentation part -3.3531515 magnetization 0.2653888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
27.0551 6.5812 3.3088 2.3904 2.3904 1.3824 1.0542 1.0542 1.1901 1.1901
1.1647 1.1647 0.2676 0.6155 0.6155 0.1035 0.9043 0.9043 0.0111 0.0729
0.0729 0.4004 0.4004 0.6240 0.6240 0.3803 0.3803 0.2337 0.6492 0.6492
0.3931 0.3931 0.6020 0.6020 0.4599 0.4599 0.5109 0.5109 0.4979 0.4537
free energy = -0.387939751620E+03 energy without entropy= -0.387853229508E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3036706E-02 (-0.2895353E-02)
number of electron 292.0000026 magnetization 0.3919743
augmentation part -3.3527168 magnetization 0.0490810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
15.2527 14.3806 3.7765 2.1873 2.1873 1.4083 1.4083 1.1289 1.1289 0.8452
0.8452 0.1979 0.6564 0.6564 0.9800 0.9800 0.1027 0.8056 0.8056 0.0056
0.2359 0.2359 0.1158 0.1158 0.1211 0.6570 0.6570 0.4423 0.4423 0.3972
0.3972 0.6478 0.6095 0.6095 0.4908 0.4908 0.4652 0.4652 0.4861 0.4861
0.4212
free energy = -0.387936714913E+03 energy without entropy= -0.387858754088E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.6089565E-03 (-0.1280452E-03)
number of electron 292.0000026 magnetization 0.3827174
augmentation part -3.3533255 magnetization 0.0605036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
17.5349 13.4077 3.7902 2.3021 2.3021 1.4656 1.4656 1.1488 1.1488 0.2080
0.7245 0.7245 0.7733 0.7733 1.0052 0.9397 0.9397 0.1014 0.1344 0.1344
0.0039 0.7493 0.7493 0.3243 0.3243 0.1633 0.1633 0.3483 0.3483 0.6322
0.6322 0.4906 0.4906 0.5822 0.5822 0.4669 0.4669 0.5040 0.5040 0.4367
0.4367 0.4226
free energy = -0.387937323870E+03 energy without entropy= -0.387858320514E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.1529492E-03 (-0.6106836E-05)
number of electron 292.0000026 magnetization 0.3798757
augmentation part -3.3533530 magnetization 0.0647890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
30.6214 5.7030 3.5168 2.4579 2.4579 1.4614 1.4614 1.1068 1.1068 0.8385
0.8385 1.1022 0.2951 0.2951 0.9612 0.9612 0.6240 0.6240 0.1162 0.0875
0.0875 0.0312 0.7644 0.7644 0.3131 0.3131 0.1512 0.2005 0.3687 0.3687
0.4957 0.4957 0.6156 0.6156 0.5803 0.5803 0.4571 0.4571 0.5126 0.5126
0.4417 0.4417 0.4262
free energy = -0.387937476819E+03 energy without entropy= -0.387858127838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4540443E-04 (-0.5585266E-06)
number of electron 292.0000026 magnetization 0.3789832
augmentation part -3.3533494 magnetization 0.0660968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
38.7326 5.0091 3.5197 2.4925 2.4925 1.4142 1.4142 1.4320 0.4123 0.9825
0.9825 0.8529 0.8529 0.9799 0.9799 0.1773 0.2881 0.2881 0.5505 0.5505
0.1094 0.7536 0.7536 0.0134 0.1069 0.1069 0.3765 0.3765 0.2897 0.2897
0.1963 0.4887 0.4887 0.6019 0.6019 0.5875 0.5875 0.4416 0.4416 0.4552
0.4552 0.5173 0.5173 0.4243
free energy = -0.387937522223E+03 energy without entropy= -0.387858067776E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1367716E-04 (-0.1013896E-06)
number of electron 292.0000026 magnetization 0.3470852
augmentation part -3.3533484 magnetization 0.0348604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
12.5692 11.5960 2.3687 2.3687 2.3136 1.3862 1.3820 1.3820 1.0537 1.0537
0.8997 0.8997 0.3559 0.3559 0.6830 0.6830 0.0859 0.0524 0.0524 0.5766
0.5766 0.7528 0.0278 0.6394 0.6394 0.3226 0.3226 0.6671 0.1104 0.1495
0.2068 0.3692 0.3692 0.4496 0.4496 0.4964 0.4964 0.5424 0.4481 0.4977
free energy = -0.387937535901E+03 energy without entropy= -0.387858049553E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.4781822E-03 (-0.5567917E-04)
number of electron 292.0000026 magnetization 0.4057099
augmentation part -3.3534554 magnetization 0.1186151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
13.6398 11.9028 2.5279 2.5279 2.2942 1.1207 1.2981 1.2981 1.0013 1.0013
1.0431 1.0431 0.3576 0.3576 0.6606 0.6606 0.0947 0.0947 0.5769 0.5769
0.7373 0.7373 0.6491 0.6491 0.0268 0.0268 0.0710 0.3052 0.3052 0.1497
0.2023 0.3666 0.3666 0.4536 0.4536 0.5179 0.5179 0.6228 0.5452 0.4945
0.4605
free energy = -0.387938014083E+03 energy without entropy= -0.387857328747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.9297989E-03 (-0.1906558E-03)
number of electron 292.0000026 magnetization 0.4346913
augmentation part -3.3531870 magnetization 0.1022047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
20.8327 4.3525 2.8561 2.8561 1.8767 1.9389 1.2912 1.2912 0.9806 0.9806
0.4106 0.4106 1.0363 1.0363 0.6609 0.6609 0.8491 0.8491 0.0963 0.0159
0.0473 0.0473 0.5506 0.5506 0.6843 0.6843 0.1633 0.1633 0.1315 0.3509
0.3509 0.3426 0.3426 0.3866 0.3866 0.5187 0.5187 0.6334 0.5570 0.5570
0.5047 0.4577
free energy = -0.387937084284E+03 energy without entropy= -0.387858580821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.5269419E-03 (-0.6077411E-04)
number of electron 292.0000026 magnetization 0.4241999
augmentation part -3.3532007 magnetization 0.0699009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
22.7834 4.9966 2.8654 2.8654 1.7942 1.9488 1.4184 1.4184 0.9712 0.9712
0.3078 1.0325 1.0325 0.9748 0.2469 0.2469 0.1048 0.7713 0.7713 0.6378
0.6378 0.0071 0.4110 0.4110 0.1030 0.1030 0.7915 0.1390 0.3225 0.3225
0.6626 0.6626 0.2550 0.3778 0.3778 0.4699 0.4699 0.3396 0.5750 0.5750
0.5927 0.4996 0.4339
free energy = -0.387936557342E+03 energy without entropy= -0.387859111537E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.1998315E-03 (-0.8065994E-05)
number of electron 292.0000026 magnetization 0.4238686
augmentation part -3.3532877 magnetization 0.0774703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
28.5169 5.4533 2.0483 2.7120 2.7120 1.9635 1.4306 1.4306 1.0556 1.0556
1.0101 1.0101 1.0049 0.2911 0.2911 0.8468 0.8468 0.1086 0.1086 0.4525
0.4525 0.6288 0.6288 0.0077 0.0280 0.7872 0.1033 0.3579 0.3579 0.1844
0.1977 0.6471 0.6471 0.3922 0.3922 0.3389 0.3389 0.5000 0.5000 0.5774
0.5774 0.4757 0.4757 0.5942
free energy = -0.387936757174E+03 energy without entropy= -0.387858923113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6353146E-05 (-0.1722648E-06)
number of electron 292.0000026 magnetization 0.4238686
augmentation part -3.3532877 magnetization 0.0774703
free energy = -0.387936763527E+03 energy without entropy= -0.387858917147E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0787 2 -89.3142 3 -88.9142 4 -89.3775 5 -89.4803
6 -89.4773 7 -89.1796 8 -89.0612 9 -89.1791 10 -89.0879
11 -89.0545 12 -89.1859 13 -89.2973 14 -89.4400 15 -89.9783
16 -89.1796 17 -89.4316 18 -89.2108 19 -89.2439 20 -89.3305
21 -89.6245 22 -88.9663 23 -89.4264 24 -89.1649 25 -89.2714
26 -89.0364 27 -89.0123 28 -89.3164 29 -89.0816 30 -89.2178
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141 -0.8849 1.00000
142 -0.7500 1.00000
143 -0.6302 1.00010
144 -0.6037 1.00020
145 -0.3385 1.02616
146 -0.2818 1.03537
147 -0.0841 0.71246
148 -0.0098 0.40692
149 0.4048 -0.00422
150 1.0530 -0.00000
151 1.4574 -0.00000
152 1.6897 -0.00000
153 1.7672 -0.00000
154 1.8219 -0.00000
155 1.9486 -0.00000
156 1.9938 -0.00000
157 2.0621 -0.00000
158 2.1259 -0.00000
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160 2.3258 -0.00000
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165 2.7413 -0.00000
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168 2.9142 -0.00000
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180 3.9704 -0.00000
181 4.0277 -0.00000
182 4.0873 -0.00000
183 4.1608 -0.00000
184 4.2045 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.102 26.655 -0.004 0.002 0.000 -0.008 0.003 0.000
26.655 37.199 -0.006 0.002 0.000 -0.010 0.005 0.000
-0.004 -0.006 4.282 0.001 -0.000 7.983 0.001 -0.000
0.002 0.002 0.001 4.282 0.000 0.001 7.984 0.001
0.000 0.000 -0.000 0.000 4.282 -0.000 0.001 7.985
-0.008 -0.010 7.983 0.001 -0.000 14.896 0.002 -0.000
0.003 0.005 0.001 7.984 0.001 0.002 14.897 0.001
0.000 0.000 -0.000 0.001 7.985 -0.000 0.001 14.899
pseudopotential strength for first ion, spin component: 2
19.102 26.654 -0.004 0.002 0.000 -0.008 0.003 0.000
26.654 37.197 -0.006 0.002 0.000 -0.011 0.004 0.000
-0.004 -0.006 4.281 0.000 -0.000 7.983 0.001 -0.000
0.002 0.002 0.000 4.282 0.000 0.001 7.983 0.001
0.000 0.000 -0.000 0.000 4.282 -0.000 0.001 7.984
-0.008 -0.011 7.983 0.001 -0.000 14.895 0.002 -0.000
0.003 0.004 0.001 7.983 0.001 0.002 14.896 0.001
0.000 0.000 -0.000 0.001 7.984 -0.000 0.001 14.898
total augmentation occupancy for first ion, spin component: 1
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0.101 -0.025 2.851 -0.051 0.029 -0.631 0.002 -0.012
-0.114 0.076 -0.051 2.838 0.187 0.002 -0.629 -0.056
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0.020 -0.015 -0.012 -0.056 -0.666 0.004 0.018 0.162
total augmentation occupancy for first ion, spin component: 2
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0.005 -0.005 0.007 -0.001 0.001 -0.001 0.000 -0.000
-0.002 0.005 -0.001 0.008 0.002 0.000 -0.002 -0.000
0.000 0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000
-0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.001 0.000 -0.002 -0.000 -0.000 0.000 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29915.34587-35067.63779 29799.20288 18.65638 229.54089 -97.25234
Hartree 33346.81592-30090.19564 32980.92980 28.21463 148.21985 -64.95492
E(xc) -1102.11594 -1101.88062 -1100.96234 0.02505 -0.01682 -0.19109
Local -67235.29825 61195.72686-66721.93243 -45.95625 -364.78040 163.56797
n-local 1467.54264 1462.82399 1462.33158 -0.66182 4.72674 2.88921
augment -216.96179 -214.62795 -216.15935 1.02377 -1.73802 -0.98779
Kinetic 3716.80052 3687.82163 3681.88489 -1.41861 -17.78121 -4.81632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.6970836 -11.4014119 1.8631323 -0.1168523 -1.8289726 -1.7452840
in kB 6.6250660 -8.6851075 1.4192544 -0.0890131 -1.3932330 -1.3294826
external PRESSURE = -0.2135957 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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)
-----------------------------------------------------------------------------------
0.16505 11.69033 0.79365 -0.000111 -0.010376 -0.046596
0.07816 13.66825 4.67899 0.011943 -0.226889 -0.225541
2.13082 11.68905 2.06478 -0.107842 -0.063396 0.078092
2.02934 13.65168 3.32547 -0.055846 -0.016353 0.010254
0.00000 6.00516 4.68704 -0.259092 -0.210630 1.046542
1.91578 6.00516 3.44091 0.272613 -0.637749 -1.106166
0.00000 7.85188 0.68394 -0.025618 -0.089343 -0.635029
1.91578 7.85188 2.02538 -0.159626 0.481818 0.043855
0.00000 9.78944 4.73287 0.034434 -0.086965 0.292482
1.91578 9.78944 3.39507 0.215267 -0.193421 -0.102812
0.03361 11.74354 6.06217 0.019601 0.044717 -0.057782
0.07846 13.69894 10.35767 0.016179 -0.038043 0.009748
1.93409 11.82990 7.50341 -0.019832 -0.017677 0.033298
1.81172 13.89194 8.80757 0.097603 -0.052597 0.037236
1.91578 6.00516 8.85954 -0.458951 0.417325 0.073923
0.00000 7.85188 6.10257 0.036788 0.302547 -0.377517
1.91578 7.85188 7.44401 0.093190 -0.015973 -0.202642
0.00000 9.78944 10.15150 0.400231 -0.275321 0.635841
1.91578 9.78944 8.81370 0.103612 0.280317 -0.382367
3.98914 11.86017 0.47724 0.000384 -0.014460 -0.016489
3.91118 13.79331 4.75083 -0.030219 -0.090193 -0.106292
5.78587 11.71138 2.10193 0.005560 -0.066057 0.039784
5.79791 13.67575 3.33870 0.005484 -0.031912 0.006436
3.83155 6.00516 4.68704 -0.029515 0.648357 1.519686
5.74733 6.00516 3.44091 -0.088560 -0.545522 -1.229046
3.83155 7.85188 0.68394 -0.013765 0.604011 -0.304987
5.74733 7.85188 2.02538 0.118353 0.447890 -0.005882
3.83155 9.78944 4.73287 0.021916 -0.196564 0.516445
5.74733 9.78944 3.39507 -0.116971 -0.193411 -0.025044
3.85956 11.79685 6.09972 -0.028359 -0.035288 -0.066944
3.71657 14.02731 10.17468 -0.003272 -0.214279 -0.113408
5.79630 11.82011 7.45491 0.015637 -0.047648 -0.026894
5.76324 13.61802 9.09670 -0.011246 0.032732 0.027092
3.83155 6.00516 10.10567 -0.011491 -0.931076 1.421011
5.74733 6.00516 8.85954 0.725688 0.492308 -0.545763
5.74733 7.85188 7.44401 -0.155904 0.030849 0.102531
3.83155 9.78944 10.15150 -0.491468 -0.231191 0.513209
5.74733 9.78944 8.81370 -0.170234 -0.120212 -1.157183
0.67522 16.60820 8.69509 -0.048093 -0.193516 0.058646
3.67430 16.86677 5.20404 -0.236676 -0.280737 0.274512
1.44804 15.26189 7.86474 -0.030404 0.066980 -0.057833
3.94609 15.25980 5.54897 -0.161310 0.384415 -0.094989
0.09270 15.05484 5.55722 0.196884 0.285900 0.288087
2.03637 15.00518 2.30481 0.070886 0.002010 0.096004
0.14661 14.98830 0.61717 0.047082 -0.054486 -0.082552
5.82724 14.95645 2.23810 -0.184248 0.107846 -0.135818
3.84809 15.30532 0.41365 -0.161437 0.113251 0.222579
5.39508 12.04857 10.12442 -0.030053 -0.081170 0.045627
7.54152 4.64498 5.74096 -0.001568 0.036432 0.021209
1.88089 4.64033 2.38820 0.286196 0.107285 0.106018
1.37333 4.48626 8.58554 0.124098 0.025834 0.030880
5.95596 4.61954 2.48726 0.080181 0.012927 0.080967
3.91271 4.67776 0.32596 0.011305 -0.001016 -0.023328
6.26702 4.57904 8.16410 -0.006612 -0.006100 -0.008401
5.04390 17.54855 3.86977 0.124166 0.096497 -0.000034
6.00685 15.63564 8.11251 0.119511 0.034864 0.040539
3.82244 17.88542 6.95984 0.003823 0.024079 -0.212191
0.34494 18.01822 7.16295 0.004371 0.151900 -0.135394
0.62482 15.05980 6.40799 -0.138134 0.098313 -0.146304
1.25532 15.02027 1.63501 -0.088070 0.079441 -0.026342
6.99438 15.05393 1.22357 -0.007778 0.019723 0.040046
5.03961 15.12915 1.62885 0.170013 -0.072009 0.102619
3.11673 15.30932 1.11273 0.102228 0.052593 -0.074038
6.16894 11.43832 10.28109 0.034973 0.010128 -0.006490
1.26958 16.86453 4.94591 -0.011363 0.173188 0.241772
2.04651 16.83381 3.48426 0.143006 0.162922 0.040102
7.62731 3.77059 5.32219 0.003220 -0.026927 -0.020444
0.98575 4.36980 2.12260 -0.288295 -0.095178 -0.084912
0.41096 4.35701 8.40731 -0.115342 -0.014948 -0.023512
5.31969 4.51363 1.74066 -0.062511 -0.006558 -0.072920
3.14008 4.57402 0.93791 -0.013937 0.000143 0.016633
6.55229 4.62236 7.20461 0.000603 0.002324 -0.001268
2.12868 19.48253 4.42584 -0.033195 -0.647805 0.001693
2.13038 17.14062 4.46258 0.139917 0.301131 -0.174238
-----------------------------------------------------------------------------------
total drift: -0.001284 0.047719 0.000400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9367635267 eV
energy without entropy= -387.8589171468 energy(sigma->0) = -387.91081473
d Force = 0.1599602E-01[-0.438E-03, 0.324E-01] d Energy = 0.1109286E-01 0.490E-02
d Force = 0.2769823E+02[ 0.277E+02, 0.277E+02] d Ewald = 0.2769790E+02 0.329E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1076836E-01 (-0.1185553E+00)
number of electron 292.0000046 magnetization 0.3925498
augmentation part -3.3549032 magnetization 0.0567749
free energy = -0.387947525538E+03 energy without entropy= -0.387869773031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.5356000E-02 (-0.4436665E-02)
number of electron 292.0000047 magnetization 0.3889767
augmentation part -3.3501582 magnetization 0.1357939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.3674
free energy = -0.387952881538E+03 energy without entropy= -0.387870730435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.3944386E-02 (-0.3161399E-02)
number of electron 292.0000046 magnetization 0.3814086
augmentation part -3.3670064 magnetization 0.0942567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
0.8200 0.0894
free energy = -0.387956825924E+03 energy without entropy= -0.387884951843E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5533121E-02 (-0.9477538E-03)
number of electron 292.0000046 magnetization 0.3762966
augmentation part -3.3563016 magnetization 0.1674913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
0.8057 0.0907 0.0907
free energy = -0.387951292803E+03 energy without entropy= -0.387868946148E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.2029260E-02 (-0.1785337E-03)
number of electron 292.0000046 magnetization 0.3672020
augmentation part -3.3552128 magnetization 0.2945482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
1.0574 1.0574 0.0899 0.1017
free energy = -0.387953322064E+03 energy without entropy= -0.387872421958E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.2276284E-02 (-0.2326981E-03)
number of electron 292.0000046 magnetization 0.3469138
augmentation part -3.3550774 magnetization 0.1383955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
2.1759 0.9853 0.6319 0.0899 0.1027
free energy = -0.387951045780E+03 energy without entropy= -0.387867499481E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2897399E-03 (-0.1380258E-03)
number of electron 292.0000046 magnetization 0.3376399
augmentation part -3.3545721 magnetization 0.1521657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
2.4064 0.9292 0.5756 0.5756 0.0899 0.1027
free energy = -0.387950756040E+03 energy without entropy= -0.387864761704E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2409737E-03 (-0.3037555E-04)
number of electron 292.0000046 magnetization 0.3222887
augmentation part -3.3546547 magnetization 0.1495401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
2.7076 0.9101 0.9101 0.8601 0.0899 0.5028 0.1027
free energy = -0.387950515066E+03 energy without entropy= -0.387864394736E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.4127262E-03 (-0.3330431E-04)
number of electron 292.0000046 magnetization 0.3050161
augmentation part -3.3545898 magnetization 0.1539672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
3.0924 1.1757 1.1757 0.8322 0.6395 0.0899 0.1027 0.3349
free energy = -0.387950102340E+03 energy without entropy= -0.387862874482E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.4002083E-03 (-0.2802966E-04)
number of electron 292.0000046 magnetization 0.2742638
augmentation part -3.3546220 magnetization 0.1398664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
4.2985 1.4779 1.4779 0.1027 0.0899 0.9154 0.6588 0.6588 0.4331
free energy = -0.387949702132E+03 energy without entropy= -0.387861776733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.6341711E-03 (-0.6873690E-04)
number of electron 292.0000046 magnetization 0.2254799
augmentation part -3.3546773 magnetization 0.1237867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
7.1583 1.7158 0.1027 0.0899 0.9781 0.9781 0.9807 0.9807 0.6706 0.3940
free energy = -0.387949067961E+03 energy without entropy= -0.387860034250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.9297605E-03 (-0.1553892E-03)
number of electron 292.0000046 magnetization 0.1584795
augmentation part -3.3546478 magnetization 0.1076131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
9.0751 1.9283 1.1809 1.1809 0.1027 0.0899 0.8689 0.8689 0.6245 0.5624
0.4158
free energy = -0.387948138200E+03 energy without entropy= -0.387857394567E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.7043883E-03 (-0.2639401E-03)
number of electron 292.0000046 magnetization -0.0850750
augmentation part -3.3547601 magnetization -0.0739092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0836
15.6857 1.6617 1.5348 1.5348 1.0014 1.0014 0.1027 0.0899 0.6904 0.6904
0.6065 0.4040
free energy = -0.387947433812E+03 energy without entropy= -0.387854966529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.1847816E-02 (-0.3676451E-02)
number of electron 292.0000046 magnetization -0.0497728
augmentation part -3.3544647 magnetization 0.2035894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
14.0694 2.0677 1.4287 1.4287 0.9912 0.9912 0.0899 0.1027 0.6976 0.6976
0.6056 0.4048 0.4683
free energy = -0.387945585996E+03 energy without entropy= -0.387848368549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1036381E-03 (-0.1735209E-03)
number of electron 292.0000046 magnetization -0.0488677
augmentation part -3.3539612 magnetization 0.1676138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
13.7653 2.1087 1.4383 1.4383 0.9818 0.9818 0.6959 0.6959 0.0899 0.6045
0.4050 0.1027 0.4199 0.1660
free energy = -0.387945689634E+03 energy without entropy= -0.387848850288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.8667448E-05 (-0.2774994E-05)
number of electron 292.0000046 magnetization -0.0488677
augmentation part -3.3539612 magnetization 0.1676138
free energy = -0.387945698302E+03 energy without entropy= -0.387848870639E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0767 2 -89.3117 3 -88.9146 4 -89.3755 5 -89.4837
6 -89.4922 7 -89.1445 8 -89.0565 9 -89.1754 10 -89.0839
11 -89.0511 12 -89.1822 13 -89.2928 14 -89.4340 15 -89.9740
16 -89.1709 17 -89.4116 18 -89.1971 19 -89.2370 20 -89.3294
21 -89.6307 22 -88.9676 23 -89.4287 24 -89.2006 25 -89.2890
26 -89.0316 27 -89.0089 28 -89.3269 29 -89.0768 30 -89.2201
31 -89.2909 32 -89.1304 33 -89.3382 34 -89.5610 35 -89.9596
36 -89.3481 37 -88.9682 38 -89.1878 39 -89.5167 40 -90.5975
41 -76.1691 42 -76.3322 43 -75.8438 44 -76.2881 45 -76.2629
46 -76.4290 47 -76.2746 48 -76.9823 49 -76.8664 50 -76.5204
51 -76.5990 52 -76.0212 53 -76.1563 54 -76.7920 55 -95.9549
56 -95.6872 57 -95.8401 58 -95.3387 59 -39.3580 60 -39.2349
61 -39.3271 62 -39.6873 63 -39.5567 64 -40.8357 65 -38.9972
66 -39.1270 67 -40.9945 68 -40.5692 69 -40.2098 70 -39.7058
71 -39.7910 72 -40.1692 73 -36.3786 74 -69.0141
E-fermi : -0.0303 XC(G=0): -5.4262 alpha+bet : -5.6561
Fermi energy: -0.0302963465
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4800 1.00000
2 -21.2766 1.00000
3 -21.1618 1.00000
4 -20.9523 1.00000
5 -20.7725 1.00000
6 -20.6903 1.00000
7 -20.5702 1.00000
8 -20.5060 1.00000
9 -20.3749 1.00000
10 -20.3739 1.00000
11 -20.3183 1.00000
12 -20.1376 1.00000
13 -19.9204 1.00000
14 -19.8134 1.00000
15 -17.0039 1.00000
16 -15.9800 1.00000
17 -15.6408 1.00000
18 -15.4794 1.00000
19 -15.1124 1.00000
20 -11.5095 1.00000
21 -10.9630 1.00000
22 -10.8397 1.00000
23 -10.6323 1.00000
24 -10.5209 1.00000
25 -10.2886 1.00000
26 -10.1541 1.00000
27 -10.0902 1.00000
28 -10.0119 1.00000
29 -9.7367 1.00000
30 -9.6303 1.00000
31 -9.5849 1.00000
32 -9.4756 1.00000
33 -9.4319 1.00000
34 -9.2391 1.00000
35 -9.1560 1.00000
36 -9.0917 1.00000
37 -8.9902 1.00000
38 -8.9274 1.00000
39 -8.8877 1.00000
40 -8.8599 1.00000
41 -8.6040 1.00000
42 -8.5408 1.00000
43 -8.4505 1.00000
44 -8.3491 1.00000
45 -8.1318 1.00000
46 -7.9923 1.00000
47 -7.9052 1.00000
48 -7.7947 1.00000
49 -7.6806 1.00000
50 -7.6282 1.00000
51 -7.4425 1.00000
52 -7.3497 1.00000
53 -7.1789 1.00000
54 -7.0797 1.00000
55 -7.0254 1.00000
56 -6.9185 1.00000
57 -6.8112 1.00000
58 -6.7979 1.00000
59 -6.5606 1.00000
60 -6.4199 1.00000
61 -6.3052 1.00000
62 -6.2887 1.00000
63 -6.2212 1.00000
64 -6.1644 1.00000
65 -5.9873 1.00000
66 -5.8672 1.00000
67 -5.7799 1.00000
68 -5.7251 1.00000
69 -5.6462 1.00000
70 -5.5931 1.00000
71 -5.4532 1.00000
72 -5.4085 1.00000
73 -5.3904 1.00000
74 -5.1529 1.00000
75 -5.0795 1.00000
76 -5.0532 1.00000
77 -4.9887 1.00000
78 -4.9222 1.00000
79 -4.9123 1.00000
80 -4.8407 1.00000
81 -4.7288 1.00000
82 -4.5917 1.00000
83 -4.4451 1.00000
84 -4.3943 1.00000
85 -4.3815 1.00000
86 -4.3296 1.00000
87 -4.2521 1.00000
88 -4.2044 1.00000
89 -4.1833 1.00000
90 -4.0986 1.00000
91 -4.0696 1.00000
92 -3.9872 1.00000
93 -3.9232 1.00000
94 -3.8823 1.00000
95 -3.8387 1.00000
96 -3.8348 1.00000
97 -3.7510 1.00000
98 -3.7032 1.00000
99 -3.6596 1.00000
100 -3.5871 1.00000
101 -3.5167 1.00000
102 -3.4115 1.00000
103 -3.3655 1.00000
104 -3.3202 1.00000
105 -3.2447 1.00000
106 -3.1703 1.00000
107 -3.1263 1.00000
108 -3.0778 1.00000
109 -3.0228 1.00000
110 -2.9951 1.00000
111 -2.9006 1.00000
112 -2.8787 1.00000
113 -2.8448 1.00000
114 -2.8192 1.00000
115 -2.7020 1.00000
116 -2.6714 1.00000
117 -2.5500 1.00000
118 -2.4821 1.00000
119 -2.3725 1.00000
120 -2.3238 1.00000
121 -2.2486 1.00000
122 -2.2339 1.00000
123 -2.2159 1.00000
124 -1.9452 1.00000
125 -1.9293 1.00000
126 -1.8623 1.00000
127 -1.8284 1.00000
128 -1.7245 1.00000
129 -1.6865 1.00000
130 -1.6201 1.00000
131 -1.5830 1.00000
132 -1.5509 1.00000
133 -1.4289 1.00000
134 -1.4055 1.00000
135 -1.3496 1.00000
136 -1.1485 1.00000
137 -1.1281 1.00000
138 -1.0289 1.00000
139 -0.8654 1.00000
140 -0.8084 1.00000
141 -0.7726 1.00000
142 -0.6272 1.00010
143 -0.4112 1.01075
144 -0.1575 0.93558
145 -0.0181 0.44847
146 -0.0029 0.38522
147 0.0619 0.15208
148 0.4111 -0.00388
149 0.4923 -0.00069
150 0.8031 -0.00000
151 1.1812 -0.00000
152 1.3333 -0.00000
153 1.4259 -0.00000
154 1.5310 -0.00000
155 1.6232 -0.00000
156 1.6529 -0.00000
157 1.7150 -0.00000
158 1.7473 -0.00000
159 1.8570 -0.00000
160 1.9889 -0.00000
161 2.1130 -0.00000
162 2.2089 -0.00000
163 2.2200 -0.00000
164 2.2926 -0.00000
165 2.3140 -0.00000
166 2.3577 -0.00000
167 2.6615 -0.00000
168 2.7125 -0.00000
169 2.7842 -0.00000
170 2.9069 -0.00000
171 2.9696 -0.00000
172 3.0973 -0.00000
173 3.1603 -0.00000
174 3.1704 -0.00000
175 3.2143 -0.00000
176 3.2641 -0.00000
177 3.3380 -0.00000
178 3.4398 -0.00000
179 3.4491 -0.00000
180 3.5368 -0.00000
181 3.5880 -0.00000
182 3.6876 -0.00000
183 3.7686 -0.00000
184 3.8002 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4790 1.00000
2 -21.2753 1.00000
3 -21.0355 1.00000
4 -20.9510 1.00000
5 -20.9146 1.00000
6 -20.7689 1.00000
7 -20.6918 1.00000
8 -20.3861 1.00000
9 -20.3633 1.00000
10 -20.3313 1.00000
11 -20.1918 1.00000
12 -20.1290 1.00000
13 -20.0083 1.00000
14 -19.8181 1.00000
15 -17.0016 1.00000
16 -15.9826 1.00000
17 -15.6166 1.00000
18 -15.5158 1.00000
19 -15.1026 1.00000
20 -11.2526 1.00000
21 -10.9446 1.00000
22 -10.8161 1.00000
23 -10.5326 1.00000
24 -10.4359 1.00000
25 -10.2496 1.00000
26 -10.2239 1.00000
27 -10.0988 1.00000
28 -9.9744 1.00000
29 -9.9735 1.00000
30 -9.7949 1.00000
31 -9.7717 1.00000
32 -9.6340 1.00000
33 -9.5787 1.00000
34 -9.5257 1.00000
35 -9.3011 1.00000
36 -9.2348 1.00000
37 -9.0808 1.00000
38 -8.8884 1.00000
39 -8.8093 1.00000
40 -8.7717 1.00000
41 -8.6779 1.00000
42 -8.6349 1.00000
43 -8.4546 1.00000
44 -8.3444 1.00000
45 -8.0512 1.00000
46 -7.9701 1.00000
47 -7.9053 1.00000
48 -7.7791 1.00000
49 -7.7118 1.00000
50 -7.7001 1.00000
51 -7.4970 1.00000
52 -7.4416 1.00000
53 -7.2277 1.00000
54 -7.1188 1.00000
55 -6.8518 1.00000
56 -6.7898 1.00000
57 -6.6679 1.00000
58 -6.3607 1.00000
59 -6.2919 1.00000
60 -6.2119 1.00000
61 -6.1529 1.00000
62 -5.9996 1.00000
63 -5.8835 1.00000
64 -5.8630 1.00000
65 -5.7191 1.00000
66 -5.6937 1.00000
67 -5.6259 1.00000
68 -5.5637 1.00000
69 -5.4158 1.00000
70 -5.3584 1.00000
71 -5.2801 1.00000
72 -5.2315 1.00000
73 -5.1697 1.00000
74 -5.1082 1.00000
75 -5.0366 1.00000
76 -4.9435 1.00000
77 -4.9127 1.00000
78 -4.8531 1.00000
79 -4.7964 1.00000
80 -4.7209 1.00000
81 -4.6346 1.00000
82 -4.6054 1.00000
83 -4.5177 1.00000
84 -4.4883 1.00000
85 -4.4441 1.00000
86 -4.4384 1.00000
87 -4.3469 1.00000
88 -4.3348 1.00000
89 -4.2566 1.00000
90 -4.1493 1.00000
91 -4.1171 1.00000
92 -4.0777 1.00000
93 -4.0082 1.00000
94 -3.9213 1.00000
95 -3.8796 1.00000
96 -3.8375 1.00000
97 -3.7418 1.00000
98 -3.7267 1.00000
99 -3.6790 1.00000
100 -3.6262 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29902.35180-35053.04051 29784.29403 16.38280 228.16589 -97.04509
Hartree 33341.49565-30084.34939 32974.88210 27.39230 147.80559 -64.68450
E(xc) -1102.07711 -1101.83778 -1100.92160 0.02206 -0.00501 -0.19189
Local -67217.01058 61175.27563-66701.03316 -43.03057 -363.19114 163.13912
n-local 1467.62010 1463.02021 1462.35074 -0.71880 4.62451 2.86836
augment -216.95327 -214.64929 -216.16438 1.03244 -1.74163 -0.98631
Kinetic 3716.65413 3687.72572 3681.72117 -1.26297 -17.76378 -4.71625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.6488077 -11.2872867 1.6970166 -0.1827395 -2.1055712 -1.6165508
in kB 6.5882915 -8.5981719 1.2927146 -0.1392031 -1.6039340 -1.2314192
external PRESSURE = -0.2390553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.510E+01 -.117E+03 0.116E+02 -.515E+01 0.116E+03 -.116E+02 0.164E-01 -.687E-01 -.680E-02 0.853E-04 0.470E-02 0.626E-03
0.590E+02 -.585E+03 0.732E+02 -.560E+02 0.599E+03 -.710E+02 -.301E+01 -.136E+02 -.235E+01 -.396E-02 -.611E-01 0.366E-02
-----------------------------------------------------------------------------------------------
0.126E+03 0.381E+02 0.381E+02 -.782E-13 0.909E-12 0.284E-13 -.126E+03 -.369E+02 -.381E+02 0.422E-01 -.123E+01 0.834E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16597 11.69079 0.79388 -0.004164 -0.014736 -0.058263
0.07846 13.66851 4.67907 0.010852 -0.198696 -0.218993
2.13114 11.69016 2.06721 -0.113287 -0.070417 0.061446
2.02929 13.65271 3.32534 -0.061722 -0.013878 0.019786
0.00000 6.00516 4.68704 -0.259375 -0.199955 1.051586
1.91578 6.00516 3.44091 0.234226 -0.618127 -1.094517
0.00000 7.85188 0.68394 -0.019258 -0.172390 -0.699831
1.91578 7.85188 2.02538 -0.177945 0.502044 0.033966
0.00000 9.78944 4.73287 0.032609 -0.082533 0.295838
1.91578 9.78944 3.39507 0.229361 -0.206902 -0.088855
0.03331 11.74489 6.06077 0.023457 0.028750 -0.037274
0.07853 13.69953 10.35688 0.007598 -0.062917 0.010333
1.93395 11.82979 7.50409 -0.017243 -0.018454 0.019690
1.81247 13.89131 8.80825 0.089467 -0.050211 0.017620
1.91578 6.00516 8.85954 -0.490066 0.442145 0.115059
0.00000 7.85188 6.10257 0.037465 0.307201 -0.356426
1.91578 7.85188 7.44401 0.091526 -0.014576 -0.233278
0.00000 9.78944 10.15150 0.400303 -0.273308 0.674917
1.91578 9.78944 8.81370 0.097330 0.276014 -0.381730
3.98809 11.86095 0.47746 0.008791 -0.026308 -0.014273
3.91111 13.79348 4.74932 -0.026334 -0.022849 -0.072609
5.78591 11.71092 2.10225 0.005732 -0.063581 0.035800
5.79886 13.67526 3.33794 -0.001930 -0.003728 0.000657
3.83155 6.00516 4.68704 -0.028381 0.652982 1.487027
5.74733 6.00516 3.44091 -0.045839 -0.536455 -1.222092
3.83155 7.85188 0.68394 -0.013642 0.604088 -0.299287
5.74733 7.85188 2.02538 0.134244 0.466296 -0.014586
3.83155 9.78944 4.73287 0.016477 -0.188595 0.489619
5.74733 9.78944 3.39507 -0.125167 -0.207384 -0.009857
3.85980 11.79659 6.09824 -0.030204 -0.035342 -0.038168
3.71632 14.02708 10.17459 -0.002276 -0.203050 -0.101703
5.79671 11.81929 7.45545 0.009043 -0.039283 -0.034670
5.76247 13.61854 9.09661 -0.001467 0.023443 0.023072
3.83155 6.00516 10.10567 -0.009685 -0.927677 1.413787
5.74733 6.00516 8.85954 0.748777 0.510894 -0.511328
5.74733 7.85188 7.44401 -0.152914 0.031474 0.074984
3.83155 9.78944 10.15150 -0.495281 -0.225450 0.512627
5.74733 9.78944 8.81370 -0.161621 -0.127722 -1.152493
0.67539 16.60685 8.69574 -0.037169 -0.207954 0.042576
3.67333 16.86870 5.20256 -0.151237 -0.242230 0.362061
1.45092 15.26073 7.86424 -0.045668 0.088892 -0.040214
3.94222 15.26397 5.54779 -0.158000 0.261075 -0.125218
0.09146 15.05559 5.55796 0.154348 0.267301 0.201106
2.03483 15.00610 2.30564 0.068250 0.003873 0.079083
0.14599 14.98819 0.61555 0.034867 -0.033542 -0.049500
5.82633 14.95762 2.23724 -0.142168 0.077762 -0.099826
3.84695 15.30653 0.41257 -0.139892 0.101054 0.199208
5.39414 12.04797 10.12663 -0.032308 -0.049068 0.020977
7.54152 4.64537 5.74095 0.001129 0.000834 0.007458
1.88226 4.64090 2.38879 0.170599 0.061522 0.069473
1.37383 4.48630 8.58586 0.086728 0.007818 0.013797
5.95632 4.61948 2.48761 0.039933 0.016242 0.066532
3.91276 4.67790 0.32574 0.007490 -0.008011 -0.011124
6.26681 4.57917 8.16401 0.001211 -0.009612 -0.010804
5.04627 17.54763 3.87282 0.148597 0.109719 -0.028227
6.00771 15.63696 8.11172 0.117148 0.022986 0.046516
3.82323 17.88735 6.96021 -0.001795 0.015278 -0.227955
0.34397 18.01879 7.16461 0.008285 0.149249 -0.135090
0.62310 15.06012 6.40606 -0.093043 0.100438 -0.076493
1.25577 15.01838 1.63284 -0.085505 0.088134 -0.013455
6.99382 15.05384 1.22342 0.008363 0.018833 0.026519
5.03987 15.12864 1.62823 0.138096 -0.062687 0.080842
3.11775 15.30872 1.11230 0.076962 0.059666 -0.055279
6.16863 11.43844 10.28149 0.044209 -0.002454 -0.002929
1.27056 16.88304 4.94607 0.007007 0.175954 0.231641
2.04792 16.84650 3.48475 0.133069 0.141869 -0.026743
7.62732 3.77033 5.32210 0.000097 0.003128 -0.005433
0.98481 4.36883 2.12253 -0.162598 -0.053476 -0.046553
0.41064 4.35695 8.40736 -0.079223 -0.008438 -0.012214
5.31950 4.51370 1.74049 -0.040130 -0.003437 -0.051342
3.14017 4.57399 0.93790 -0.009524 0.001595 0.010395
6.55241 4.62246 7.20456 -0.000045 0.004598 0.003992
2.12868 19.48253 4.42584 -0.032116 -0.687461 0.003137
2.13442 17.15073 4.46200 0.024574 0.349741 -0.144501
-----------------------------------------------------------------------------------
total drift: -0.002634 0.036031 -0.007697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9456983016 eV
energy without entropy= -387.8488706385 energy(sigma->0) = -387.91342241
d Force = 0.1319234E-01[ 0.120E-01, 0.144E-01] d Energy = 0.8934775E-02 0.426E-02
d Force = 0.1330562E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1330561E+02 0.888E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008935 1 .order -0.013192 -0.014373 -0.012012
(g-gl).g = 0.976E-01 g.g = 0.911E-01 gl.gl = 0.614E-01
g(Force) = 0.911E-01 g(Stress)= 0.000E+00 ortho =-0.601E-03
gamma = 1.59033
trial = 0.15945
opt step = 0.63778 (harmonic = 0.97080) maximal distance =0.07404448
next E = -387.980518 (d E = -0.04375)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.9949652E-03 (-0.1067300E+01)
number of electron 292.0000089 magnetization -0.0611110
augmentation part -3.3587500 magnetization 0.1220225
free energy = -0.387944694669E+03 energy without entropy= -0.387852313129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1883806E+00 (-0.1384935E+00)
number of electron 292.0000095 magnetization -0.0652189
augmentation part -3.2960463 magnetization 0.4025921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1282
0.1282
free energy = -0.388133075289E+03 energy without entropy= -0.388109302009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1589990E+00 (-0.9963380E-01)
number of electron 292.0000088 magnetization -0.0773683
augmentation part -3.3690093 magnetization 0.1168604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
0.7732 0.0910
free energy = -0.387974076288E+03 energy without entropy= -0.387890297643E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.3119467E-02 (-0.4655958E-02)
number of electron 292.0000090 magnetization -0.0799824
augmentation part -3.3577222 magnetization 0.3580591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
0.7871 0.0910 0.0468
free energy = -0.387977195755E+03 energy without entropy= -0.387882563097E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.4724120E-02 (-0.3432988E-03)
number of electron 292.0000090 magnetization -0.0900709
augmentation part -3.3563852 magnetization 0.4963345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
0.9588 0.9588 0.0909 0.1081
free energy = -0.387981919875E+03 energy without entropy= -0.387892217081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.8369475E-02 (-0.1359667E-02)
number of electron 292.0000090 magnetization -0.1131397
augmentation part -3.3557573 magnetization 0.1950689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.2692 1.2692 0.6873 0.0910 0.1084
free energy = -0.387973550400E+03 energy without entropy= -0.387876245421E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2017131E-02 (-0.3057177E-03)
number of electron 292.0000090 magnetization -0.1301046
augmentation part -3.3554685 magnetization 0.1494258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
1.9497 1.0148 0.7565 0.7565 0.0910 0.1083
free energy = -0.387975567531E+03 energy without entropy= -0.387878919170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.4982472E-03 (-0.2257767E-03)
number of electron 292.0000090 magnetization -0.1461996
augmentation part -3.3553344 magnetization 0.1817442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.2033 0.8929 0.8929 0.8721 0.0910 0.1083 0.4263
free energy = -0.387976065779E+03 energy without entropy= -0.387877808833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2005724E-04 (-0.9082467E-04)
number of electron 292.0000090 magnetization -0.1577077
augmentation part -3.3558104 magnetization 0.1925420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
2.2700 0.9958 0.9958 0.0910 0.1083 0.8085 0.4810 0.4810
free energy = -0.387976045721E+03 energy without entropy= -0.387878434570E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.3205353E-04 (-0.3154271E-04)
number of electron 292.0000090 magnetization -0.1660496
augmentation part -3.3559740 magnetization 0.1953815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.2703 0.9959 0.9959 0.8078 0.0910 0.1083 0.4805 0.4805 0.0146
free energy = -0.387976077775E+03 energy without entropy= -0.387878463607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.3666190E-04 (-0.9475658E-05)
number of electron 292.0000090 magnetization -0.1650703
augmentation part -3.3559193 magnetization 0.2106187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
2.2682 0.9849 0.9849 0.8376 0.6661 0.6661 0.1083 0.0910 0.4864 0.4864
free energy = -0.387976114437E+03 energy without entropy= -0.387878485893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1693083E-05 (-0.5173203E-06)
number of electron 292.0000090 magnetization -0.1650703
augmentation part -3.3559193 magnetization 0.2106187
free energy = -0.387976112744E+03 energy without entropy= -0.387878483582E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
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6 -89.4859 7 -89.1327 8 -89.0512 9 -89.1731 10 -89.0813
11 -89.0495 12 -89.1793 13 -89.2866 14 -89.4191 15 -89.9682
16 -89.1661 17 -89.4032 18 -89.1912 19 -89.2300 20 -89.3321
21 -89.6438 22 -88.9690 23 -89.4383 24 -89.1911 25 -89.2844
26 -89.0263 27 -89.0025 28 -89.3204 29 -89.0715 30 -89.2195
31 -89.2904 32 -89.1305 33 -89.3421 34 -89.5560 35 -89.9563
36 -89.3415 37 -88.9661 38 -89.1860 39 -89.5222 40 -90.5626
41 -76.1370 42 -76.3183 43 -75.8374 44 -76.2834 45 -76.2661
46 -76.4334 47 -76.2737 48 -76.9771 49 -76.8672 50 -76.5239
51 -76.5973 52 -76.0200 53 -76.1573 54 -76.7939 55 -95.9476
56 -95.6885 57 -95.7953 58 -95.3404 59 -39.4301 60 -39.2239
61 -39.3057 62 -39.7319 63 -39.5959 64 -40.8377 65 -39.0286
66 -39.2338 67 -40.9742 68 -40.4791 69 -40.1821 70 -39.6822
71 -39.7885 72 -40.1693 73 -36.4156 74 -69.0771
E-fermi : -0.0243 XC(G=0): -5.4437 alpha+bet : -5.6561
Fermi energy: -0.0243411053
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.654 37.197 -0.006 0.003 0.000 -0.011 0.005 0.000
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0.002 0.003 0.001 4.282 0.000 0.001 7.984 0.001
0.000 0.000 -0.000 0.000 4.282 -0.000 0.001 7.985
-0.008 -0.011 7.983 0.001 -0.000 14.895 0.002 -0.000
0.003 0.005 0.001 7.984 0.001 0.002 14.896 0.001
0.000 0.000 -0.000 0.001 7.985 -0.000 0.001 14.898
pseudopotential strength for first ion, spin component: 2
19.101 26.653 -0.004 0.002 0.000 -0.008 0.003 0.000
26.653 37.195 -0.006 0.002 0.000 -0.011 0.004 0.000
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0.002 0.002 0.000 4.281 0.000 0.001 7.983 0.001
0.000 0.000 -0.000 0.000 4.282 -0.000 0.001 7.984
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0.003 0.004 0.001 7.983 0.001 0.002 14.895 0.001
0.000 0.000 -0.000 0.001 7.984 -0.000 0.001 14.896
total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29863.20742-35009.07001 29739.53174 9.54912 223.97418 -96.42270
Hartree 33302.36867-30041.57504 32931.86962 24.80186 145.80733 -63.99015
E(xc) -1102.05659 -1101.83446 -1100.90320 0.01133 0.00999 -0.19671
Local -67138.82454 61087.98470-66612.82300 -34.10002 -356.96684 161.97142
n-local 1467.78855 1463.35199 1462.22176 -0.86725 4.30956 2.82113
augment -216.93466 -214.68364 -216.20493 1.05432 -1.72136 -0.97903
Kinetic 3716.37482 3687.72579 3681.68977 -0.68928 -17.86867 -4.57051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.4917845 -11.5325720 1.9498672 -0.2399227 -2.4558142 -1.3665478
in kB 6.4686780 -8.7850197 1.4853254 -0.1827628 -1.8707341 -1.0409776
external PRESSURE = -0.2770055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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)
-----------------------------------------------------------------------------------
0.16872 11.69218 0.79456 -0.015042 -0.014354 -0.067583
0.07937 13.66930 4.67931 0.007338 -0.111414 -0.209849
2.13211 11.69351 2.07451 -0.124868 -0.095799 0.008692
2.02915 13.65579 3.32493 -0.077772 -0.006613 0.056268
0.00000 6.00516 4.68704 -0.259877 -0.182005 1.039343
1.91578 6.00516 3.44091 0.238028 -0.576504 -1.061948
0.00000 7.85188 0.68394 -0.019861 -0.184083 -0.711583
1.91578 7.85188 2.02538 -0.181727 0.508779 0.030527
0.00000 9.78944 4.73287 0.032084 -0.071885 0.299607
1.91578 9.78944 3.39507 0.230117 -0.216393 -0.080838
0.03242 11.74893 6.05658 0.036381 -0.019858 0.024109
0.07874 13.70132 10.35454 -0.020852 -0.133579 -0.010057
1.93351 11.82946 7.50613 -0.007084 -0.018967 -0.028070
1.81475 13.88944 8.81031 0.073551 -0.036058 -0.032959
1.91578 6.00516 8.85954 -0.484579 0.467432 0.125421
0.00000 7.85188 6.10257 0.039195 0.310862 -0.350588
1.91578 7.85188 7.44401 0.091357 -0.013295 -0.237697
0.00000 9.78944 10.15150 0.406362 -0.267387 0.688783
1.91578 9.78944 8.81370 0.094581 0.266479 -0.383311
3.98496 11.86328 0.47812 0.023430 -0.060992 0.004971
3.91089 13.79398 4.74479 -0.018019 0.163672 0.037948
5.78601 11.70954 2.10318 0.010011 -0.054904 0.014959
5.80170 13.67381 3.33568 -0.026628 0.078266 -0.012062
3.83155 6.00516 4.68704 -0.028236 0.650636 1.481356
5.74733 6.00516 3.44091 -0.041963 -0.522785 -1.210297
3.83155 7.85188 0.68394 -0.012847 0.603884 -0.298808
5.74733 7.85188 2.02538 0.137833 0.468324 -0.016815
3.83155 9.78944 4.73287 0.018321 -0.196681 0.480817
5.74733 9.78944 3.39507 -0.126899 -0.221210 -0.000102
3.86050 11.79584 6.09380 -0.036800 -0.012566 0.021641
3.71556 14.02639 10.17432 -0.001093 -0.171178 -0.071543
5.79793 11.81681 7.45709 -0.016265 -0.008189 -0.066216
5.76017 13.62012 9.09634 0.027254 0.003295 0.014232
3.83155 6.00516 10.10567 -0.009448 -0.912712 1.402825
5.74733 6.00516 8.85954 0.748734 0.525849 -0.497618
5.74733 7.85188 7.44401 -0.154743 0.033570 0.067957
3.83155 9.78944 10.15150 -0.507732 -0.215732 0.519325
5.74733 9.78944 8.81370 -0.156522 -0.136277 -1.140413
0.67589 16.60277 8.69768 -0.004904 -0.249335 -0.004836
3.67040 16.87446 5.19809 0.065873 -0.129130 0.594291
1.45956 15.25723 7.86274 -0.094098 0.150011 0.008616
3.93060 15.27648 5.54425 -0.141862 -0.102077 -0.210046
0.08773 15.05785 5.56018 0.017879 0.207345 -0.067599
2.03019 15.00883 2.30812 0.054708 0.007177 0.021482
0.14415 14.98787 0.61068 -0.000788 0.015724 0.050683
5.82361 14.96115 2.23468 -0.009475 -0.011836 0.009510
3.84354 15.31015 0.40932 -0.072098 0.065651 0.126758
5.39133 12.04616 10.13324 -0.012250 0.017641 -0.045759
7.54151 4.64656 5.74092 0.008231 -0.097549 -0.015893
1.88637 4.64262 2.39056 -0.182932 -0.091183 -0.065079
1.37531 4.48641 8.58683 -0.031583 -0.030230 -0.012688
5.95740 4.61932 2.48865 -0.020871 -0.001954 -0.011045
3.91292 4.67831 0.32505 -0.001429 -0.026212 0.011813
6.26618 4.57957 8.16371 0.015096 -0.022558 -0.019283
5.05337 17.54487 3.88198 0.220306 0.149228 -0.111002
6.01031 15.64091 8.10932 0.110883 -0.010666 0.062633
3.82558 17.89317 6.96131 -0.019557 -0.009305 -0.271864
0.34107 18.02051 7.16959 0.020631 0.141499 -0.134241
0.61794 15.06109 6.40029 0.050319 0.107326 0.141042
1.25713 15.01270 1.62633 -0.072365 0.114596 0.029838
6.99212 15.05355 1.22299 0.051888 0.017399 -0.011209
5.04063 15.12711 1.62639 0.039583 -0.035089 0.013212
3.12079 15.30691 1.11100 -0.000008 0.080343 0.002630
6.16771 11.43881 10.28267 0.052431 -0.021964 0.014429
1.27351 16.93857 4.94653 0.104372 0.187254 0.180684
2.05214 16.88454 3.48624 0.105683 0.083591 -0.200514
7.62735 3.76957 5.32180 -0.007828 0.084314 0.032490
0.98199 4.36593 2.12232 0.183306 0.057240 0.057256
0.40969 4.35676 8.40749 0.021822 0.005916 0.008296
5.31893 4.51391 1.73998 0.018719 0.004728 0.014822
3.14045 4.57392 0.93787 0.003030 0.005484 0.001786
6.55279 4.62276 7.20442 -0.003556 0.006290 0.006748
2.12868 19.48253 4.42584 -0.025807 -0.716163 0.001417
2.14653 17.18105 4.46025 -0.329071 0.426868 -0.039801
-----------------------------------------------------------------------------------
total drift: -0.000296 0.022569 -0.011943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9761127438 eV
energy without entropy= -387.8784835821 energy(sigma->0) = -387.94356969
d Force = 0.2479026E-01[ 0.135E-01, 0.360E-01] d Energy = 0.3041444E-01-0.562E-02
d Force = 0.3993644E+02[ 0.400E+02, 0.399E+02] d Ewald = 0.3993621E+02 0.229E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.1266533E+00 (-0.4270205E+01)
number of electron 292.0000097 magnetization -0.1721089
augmentation part -3.3653012 magnetization 0.1194869
free energy = -0.387849461105E+03 energy without entropy= -0.387765643687E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.6745766E+00 (-0.6181789E+00)
number of electron 292.0000100 magnetization -0.1799665
augmentation part -3.2891584 magnetization 0.4129319
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
0.2450
free energy = -0.388524037731E+03 energy without entropy= -0.388504430284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.5373489E+00 (-0.1584070E+00)
number of electron 292.0000096 magnetization -0.1888231
augmentation part -3.3836222 magnetization 0.0551168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4558
0.7604 0.1511
free energy = -0.387986688857E+03 energy without entropy= -0.387931330104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.1297980E-01 (-0.4944239E-01)
number of electron 292.0000098 magnetization -0.2135455
augmentation part -3.3446095 magnetization 0.3137732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
0.7261 0.7261 0.1417
free energy = -0.387973709058E+03 energy without entropy= -0.387877570260E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.2363347E-01 (-0.3828014E-01)
number of electron 292.0000097 magnetization -0.2092228
augmentation part -3.3696243 magnetization 0.7509864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5654
0.9872 0.9872 0.1422 0.1449
free energy = -0.387997342528E+03 energy without entropy= -0.387931601448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1364054E-01 (-0.3002084E-02)
number of electron 292.0000096 magnetization -0.2192033
augmentation part -3.3799648 magnetization 0.3899265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5896
1.0810 1.0810 0.4946 0.1414 0.1498
free energy = -0.387983701983E+03 energy without entropy= -0.387912409929E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.1835969E-01 (-0.3465752E-02)
number of electron 292.0000097 magnetization -0.2476131
augmentation part -3.3742397 magnetization 0.1369912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
1.8759 0.9523 0.7518 0.1414 0.3681 0.1494
free energy = -0.387965342291E+03 energy without entropy= -0.387882832790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.3021451E-02 (-0.6632828E-02)
number of electron 292.0000098 magnetization -0.2679154
augmentation part -3.3525356 magnetization 0.2619872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
2.2271 0.9415 0.7107 0.7107 0.1414 0.3961 0.1494
free energy = -0.387962320841E+03 energy without entropy= -0.387864438967E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1655295E-02 (-0.1392520E-02)
number of electron 292.0000097 magnetization -0.2837762
augmentation part -3.3607603 magnetization 0.2202907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.2558 0.9275 0.7366 0.7366 0.7463 0.1414 0.3858 0.1494
free energy = -0.387960665546E+03 energy without entropy= -0.387865396852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.8664894E-04 (-0.1304118E-03)
number of electron 292.0000097 magnetization -0.3071706
augmentation part -3.3586626 magnetization 0.2290730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.3069 0.9273 0.9273 0.8999 0.8999 0.1414 0.5270 0.4043 0.1494
free energy = -0.387960752195E+03 energy without entropy= -0.387864647762E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2993074E-03 (-0.7450985E-04)
number of electron 292.0000097 magnetization -0.3255457
augmentation part -3.3592266 magnetization 0.2492991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
2.3119 1.0908 1.0908 0.9476 0.9476 0.1494 0.1414 0.5735 0.5735 0.3969
free energy = -0.387960452887E+03 energy without entropy= -0.387865272904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.1364703E-03 (-0.4354062E-04)
number of electron 292.0000097 magnetization -0.3257834
augmentation part -3.3589593 magnetization 0.2727820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
2.2901 1.0932 1.0932 0.9590 0.9590 0.1494 0.1414 0.6989 0.6989 0.4009
0.5018
free energy = -0.387960316417E+03 energy without entropy= -0.387865417065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3824613E-05 (-0.1129618E-05)
number of electron 292.0000097 magnetization -0.3257834
augmentation part -3.3589593 magnetization 0.2727820
free energy = -0.387960312593E+03 energy without entropy= -0.387865422414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -89.0729 2 -89.3102 3 -88.9145 4 -89.3591 5 -89.4668
6 -89.4721 7 -89.1125 8 -89.0403 9 -89.1673 10 -89.0748
11 -89.0447 12 -89.1712 13 -89.2726 14 -89.3882 15 -89.9549
16 -89.1561 17 -89.3868 18 -89.1790 19 -89.2151 20 -89.3333
21 -89.6651 22 -88.9674 23 -89.4529 24 -89.1732 25 -89.2733
26 -89.0153 27 -88.9897 28 -89.3059 29 -89.0606 30 -89.2159
31 -89.2864 32 -89.1284 33 -89.3462 34 -89.5448 35 -89.9479
36 -89.3292 37 -88.9602 38 -89.1813 39 -89.5293 40 -90.4959
41 -76.0715 42 -76.2854 43 -75.8247 44 -76.2726 45 -76.2731
46 -76.4408 47 -76.2713 48 -76.9636 49 -76.8684 50 -76.5307
51 -76.5913 52 -76.0170 53 -76.1567 54 -76.7956 55 -95.9337
56 -95.6884 57 -95.7033 58 -95.3397 59 -39.5876 60 -39.1993
61 -39.2624 62 -39.8251 63 -39.6744 64 -40.8385 65 -39.0663
66 -39.4432 67 -40.9336 68 -40.3107 69 -40.1247 70 -39.6328
71 -39.7813 72 -40.1672 73 -36.4909 74 -69.2118
E-fermi : -0.0092 XC(G=0): -5.4372 alpha+bet : -5.6561
Fermi energy: -0.0092223088
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4610 1.00000
2 -21.2656 1.00000
3 -21.1638 1.00000
4 -20.9303 1.00000
5 -20.6937 1.00000
6 -20.6704 1.00000
7 -20.5770 1.00000
8 -20.5261 1.00000
9 -20.3646 1.00000
10 -20.3521 1.00000
11 -20.2730 1.00000
12 -20.1109 1.00000
13 -19.9281 1.00000
14 -19.7477 1.00000
15 -17.2150 1.00000
16 -15.9724 1.00000
17 -15.5812 1.00000
18 -15.4258 1.00000
19 -15.0954 1.00000
20 -11.4907 1.00000
21 -10.9638 1.00000
22 -10.8252 1.00000
23 -10.6164 1.00000
24 -10.5004 1.00000
25 -10.2879 1.00000
26 -10.1385 1.00000
27 -10.0711 1.00000
28 -9.9915 1.00000
29 -9.7311 1.00000
30 -9.6155 1.00000
31 -9.5655 1.00000
32 -9.4491 1.00000
33 -9.4078 1.00000
34 -9.2194 1.00000
35 -9.1417 1.00000
36 -9.0800 1.00000
37 -8.9680 1.00000
38 -8.9183 1.00000
39 -8.8689 1.00000
40 -8.8514 1.00000
41 -8.5905 1.00000
42 -8.5153 1.00000
43 -8.4355 1.00000
44 -8.3339 1.00000
45 -8.1171 1.00000
46 -7.9932 1.00000
47 -7.8915 1.00000
48 -7.8717 1.00000
49 -7.7243 1.00000
50 -7.6131 1.00000
51 -7.4620 1.00000
52 -7.3532 1.00000
53 -7.1760 1.00000
54 -7.0770 1.00000
55 -7.0147 1.00000
56 -6.9065 1.00000
57 -6.8109 1.00000
58 -6.7859 1.00000
59 -6.5435 1.00000
60 -6.4051 1.00000
61 -6.2977 1.00000
62 -6.2617 1.00000
63 -6.2053 1.00000
64 -6.1553 1.00000
65 -5.9800 1.00000
66 -5.8284 1.00000
67 -5.7836 1.00000
68 -5.7079 1.00000
69 -5.6370 1.00000
70 -5.5740 1.00000
71 -5.4348 1.00000
72 -5.3852 1.00000
73 -5.3663 1.00000
74 -5.1210 1.00000
75 -5.0635 1.00000
76 -5.0271 1.00000
77 -4.9716 1.00000
78 -4.9181 1.00000
79 -4.8856 1.00000
80 -4.8293 1.00000
81 -4.7256 1.00000
82 -4.5719 1.00000
83 -4.4335 1.00000
84 -4.3922 1.00000
85 -4.3500 1.00000
86 -4.3252 1.00000
87 -4.2375 1.00000
88 -4.1980 1.00000
89 -4.1644 1.00000
90 -4.0938 1.00000
91 -4.0621 1.00000
92 -3.9849 1.00000
93 -3.9104 1.00000
94 -3.8803 1.00000
95 -3.8357 1.00000
96 -3.8125 1.00000
97 -3.7398 1.00000
98 -3.6886 1.00000
99 -3.6385 1.00000
100 -3.5907 1.00000
101 -3.5155 1.00000
102 -3.4001 1.00000
103 -3.3347 1.00000
104 -3.3011 1.00000
105 -3.2278 1.00000
106 -3.1697 1.00000
107 -3.1182 1.00000
108 -3.0631 1.00000
109 -2.9936 1.00000
110 -2.9884 1.00000
111 -2.8952 1.00000
112 -2.8671 1.00000
113 -2.8438 1.00000
114 -2.7902 1.00000
115 -2.6840 1.00000
116 -2.6622 1.00000
117 -2.5928 1.00000
118 -2.4788 1.00000
119 -2.3831 1.00000
120 -2.3109 1.00000
121 -2.2443 1.00000
122 -2.2139 1.00000
123 -2.1766 1.00000
124 -1.9336 1.00000
125 -1.9261 1.00000
126 -1.8533 1.00000
127 -1.8153 1.00000
128 -1.7140 1.00000
129 -1.6681 1.00000
130 -1.6033 1.00000
131 -1.5728 1.00000
132 -1.5333 1.00000
133 -1.4296 1.00000
134 -1.3953 1.00000
135 -1.3316 1.00000
136 -1.1329 1.00000
137 -1.1178 1.00000
138 -1.0183 1.00000
139 -0.8324 1.00000
140 -0.7935 1.00000
141 -0.7763 1.00000
142 -0.6224 1.00006
143 -0.4062 1.00840
144 -0.1378 0.93834
145 0.0190 0.38181
146 0.0409 0.29508
147 0.1029 0.09846
148 0.4586 -0.00231
149 0.5200 -0.00059
150 0.8271 -0.00000
151 1.1988 -0.00000
152 1.3484 -0.00000
153 1.4392 -0.00000
154 1.5526 -0.00000
155 1.6378 -0.00000
156 1.6545 -0.00000
157 1.7300 -0.00000
158 1.7737 -0.00000
159 1.8644 -0.00000
160 1.9979 -0.00000
161 2.1119 -0.00000
162 2.2152 -0.00000
163 2.2348 -0.00000
164 2.2874 -0.00000
165 2.3295 -0.00000
166 2.3703 -0.00000
167 2.6686 -0.00000
168 2.7184 -0.00000
169 2.7921 -0.00000
170 2.9278 -0.00000
171 2.9794 -0.00000
172 3.1104 -0.00000
173 3.1715 -0.00000
174 3.1906 -0.00000
175 3.2344 -0.00000
176 3.2794 -0.00000
177 3.3503 -0.00000
178 3.4532 -0.00000
179 3.4652 -0.00000
180 3.5507 -0.00000
181 3.5938 -0.00000
182 3.7003 -0.00000
183 3.7774 -0.00000
184 3.8112 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4599 1.00000
2 -21.2643 1.00000
3 -21.0368 1.00000
4 -20.9290 1.00000
5 -20.9237 1.00000
6 -20.6957 1.00000
7 -20.6649 1.00000
8 -20.3661 1.00000
9 -20.3584 1.00000
10 -20.2846 1.00000
11 -20.2157 1.00000
12 -20.1020 1.00000
13 -20.0098 1.00000
14 -19.7491 1.00000
15 -17.2132 1.00000
16 -15.9756 1.00000
17 -15.5440 1.00000
18 -15.4768 1.00000
19 -15.0832 1.00000
20 -11.2428 1.00000
21 -10.9321 1.00000
22 -10.8027 1.00000
23 -10.5297 1.00000
24 -10.4279 1.00000
25 -10.2252 1.00000
26 -10.1928 1.00000
27 -10.0780 1.00000
28 -9.9661 1.00000
29 -9.9600 1.00000
30 -9.7767 1.00000
31 -9.7474 1.00000
32 -9.6265 1.00000
33 -9.5686 1.00000
34 -9.5002 1.00000
35 -9.2760 1.00000
36 -9.2274 1.00000
37 -9.0616 1.00000
38 -8.8764 1.00000
39 -8.7842 1.00000
40 -8.7718 1.00000
41 -8.6679 1.00000
42 -8.6083 1.00000
43 -8.4158 1.00000
44 -8.3350 1.00000
45 -8.0694 1.00000
46 -7.9570 1.00000
47 -7.8792 1.00000
48 -7.8530 1.00000
49 -7.7377 1.00000
50 -7.6945 1.00000
51 -7.5550 1.00000
52 -7.4224 1.00000
53 -7.2126 1.00000
54 -7.1197 1.00000
55 -6.8695 1.00000
56 -6.7735 1.00000
57 -6.6615 1.00000
58 -6.3462 1.00000
59 -6.2810 1.00000
60 -6.2029 1.00000
61 -6.1389 1.00000
62 -5.9866 1.00000
63 -5.8705 1.00000
64 -5.8626 1.00000
65 -5.6940 1.00000
66 -5.6663 1.00000
67 -5.6110 1.00000
68 -5.5445 1.00000
69 -5.4088 1.00000
70 -5.3534 1.00000
71 -5.2660 1.00000
72 -5.2049 1.00000
73 -5.1574 1.00000
74 -5.0680 1.00000
75 -5.0231 1.00000
76 -4.9339 1.00000
77 -4.8651 1.00000
78 -4.8419 1.00000
79 -4.7775 1.00000
80 -4.7085 1.00000
81 -4.6254 1.00000
82 -4.5835 1.00000
83 -4.5100 1.00000
84 -4.4714 1.00000
85 -4.4413 1.00000
86 -4.4259 1.00000
87 -4.3406 1.00000
88 -4.2893 1.00000
89 -4.2449 1.00000
90 -4.1379 1.00000
91 -4.1066 1.00000
92 -4.0661 1.00000
93 -3.9913 1.00000
94 -3.9200 1.00000
95 -3.8761 1.00000
96 -3.8278 1.00000
97 -3.7256 1.00000
98 -3.7183 1.00000
99 -3.6708 1.00000
100 -3.6125 1.00000
101 -3.5775 1.00000
102 -3.4510 1.00000
103 -3.3829 1.00000
104 -3.3808 1.00000
105 -3.3351 1.00000
106 -3.2749 1.00000
107 -3.2272 1.00000
108 -3.1609 1.00000
109 -3.1170 1.00000
110 -3.0887 1.00000
111 -3.0158 1.00000
112 -2.9548 1.00000
113 -2.9024 1.00000
114 -2.8423 1.00000
115 -2.8155 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 29784.15102-34920.28440 29649.83421 -4.12382 215.28796 -95.16644
Hartree 33217.15833-29948.24511 32838.74878 19.55200 141.44050 -62.69609
E(xc) -1102.01866 -1101.83550 -1100.86970 -0.01029 0.03930 -0.20780
Local -66974.61932 60904.68265-66428.81717 -16.17310 -343.78155 159.78480
n-local 1468.00172 1463.94478 1461.81581 -1.15816 3.68181 2.72363
augment -216.89452 -214.73678 -216.27559 1.09714 -1.68158 -0.96667
Kinetic 3715.93683 3687.82589 3681.68313 0.50987 -18.07671 -4.31448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.2834968 -12.0803710 2.6875882 -0.3063540 -3.0902682 -0.8430556
in kB 6.3100133 -9.2023095 2.0472896 -0.2333674 -2.3540341 -0.6422037
external PRESSURE = -0.2816689 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.124E+03 0.394E+02 0.357E+02 -.924E-13 -.227E-12 0.199E-12 -.124E+03 -.355E+02 -.361E+02 0.116E+00 -.381E+01 0.304E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.17424 11.69495 0.79592 -0.036721 -0.012814 -0.083596
0.08119 13.67086 4.67978 -0.001080 0.061446 -0.194843
2.13404 11.70020 2.08910 -0.146199 -0.148957 -0.097045
2.02888 13.66195 3.32413 -0.109668 0.006160 0.132437
0.00000 6.00516 4.68704 -0.260844 -0.147194 1.014430
1.91578 6.00516 3.44091 0.246622 -0.496849 -0.994928
0.00000 7.85188 0.68394 -0.022059 -0.192557 -0.720122
1.91578 7.85188 2.02538 -0.182430 0.518726 0.024491
0.00000 9.78944 4.73287 0.031658 -0.051164 0.306499
1.91578 9.78944 3.39507 0.227982 -0.232977 -0.067076
0.03063 11.75701 6.04820 0.060717 -0.120711 0.147778
0.07915 13.70488 10.34985 -0.077473 -0.278226 -0.055569
1.93262 11.82880 7.51019 0.012578 -0.019827 -0.122546
1.81931 13.88569 8.81442 0.041125 -0.006478 -0.135128
1.91578 6.00516 8.85954 -0.467419 0.513149 0.136653
0.00000 7.85188 6.10257 0.042622 0.316912 -0.343488
1.91578 7.85188 7.44401 0.090473 -0.012961 -0.238984
0.00000 9.78944 10.15150 0.418973 -0.254948 0.707279
1.91578 9.78944 8.81370 0.091095 0.247041 -0.386212
3.97869 11.86795 0.47943 0.048292 -0.131239 0.045182
3.91045 13.79498 4.73572 -0.007699 0.496619 0.235929
5.78623 11.70678 2.10506 0.019536 -0.038265 -0.026830
5.80739 13.67091 3.33116 -0.076834 0.236440 -0.034011
3.83155 6.00516 4.68704 -0.028678 0.652436 1.471593
5.74733 6.00516 3.44091 -0.035137 -0.500768 -1.185959
3.83155 7.85188 0.68394 -0.011188 0.602655 -0.299211
5.74733 7.85188 2.02538 0.137967 0.468937 -0.020211
3.83155 9.78944 4.73287 0.022966 -0.218649 0.464592
5.74733 9.78944 3.39507 -0.128275 -0.247382 0.017210
3.86192 11.79433 6.08492 -0.049707 0.032508 0.140163
3.71405 14.02501 10.17379 0.002458 -0.107923 -0.011500
5.80036 11.81186 7.46036 -0.065505 0.055001 -0.130428
5.75557 13.62328 9.09580 0.085600 -0.034586 -0.005078
3.83155 6.00516 10.10567 -0.009146 -0.882918 1.382423
5.74733 6.00516 8.85954 0.743964 0.552062 -0.479047
5.74733 7.85188 7.44401 -0.157854 0.035511 0.061314
3.83155 9.78944 10.15150 -0.532823 -0.197550 0.532831
5.74733 9.78944 8.81370 -0.148671 -0.153567 -1.115976
0.67689 16.59463 8.70155 0.058376 -0.326901 -0.097754
3.66454 16.88599 5.18917 0.481458 0.092156 1.046666
1.47684 15.25025 7.85975 -0.188064 0.261434 0.102161
3.90736 15.30150 5.53718 -0.107441 -0.804125 -0.350889
0.08029 15.06238 5.56462 -0.288307 0.087715 -0.643463
2.02093 15.01430 2.31307 0.017635 0.013481 -0.109084
0.14045 14.98723 0.60094 -0.067526 0.116813 0.253528
5.81817 14.96819 2.22955 0.264454 -0.183644 0.230581
3.83672 15.31741 0.40283 0.062491 -0.000736 -0.021846
5.38570 12.04254 10.14646 0.032368 0.143885 -0.175604
7.54150 4.64894 5.74086 0.022000 -0.291639 -0.061724
1.89459 4.64605 2.39411 -0.827548 -0.382544 -0.315881
1.37827 4.48665 8.58875 -0.259628 -0.104331 -0.062256
5.95955 4.61899 2.49073 -0.138834 -0.036751 -0.163874
3.91324 4.67914 0.32369 -0.019037 -0.062933 0.056721
6.26492 4.58036 8.16311 0.041827 -0.048548 -0.037076
5.06758 17.53935 3.90028 0.364761 0.224859 -0.272284
6.01550 15.64880 8.10454 0.098265 -0.076246 0.094569
3.83028 17.90480 6.96351 -0.055720 -0.054795 -0.355853
0.33527 18.02395 7.17955 0.045536 0.126952 -0.135162
0.60762 15.06302 6.38874 0.370148 0.120724 0.622947
1.25986 15.00135 1.61330 -0.038577 0.168916 0.125463
6.98873 15.05299 1.22211 0.134061 0.014733 -0.084938
5.04216 15.12405 1.62270 -0.165578 0.017040 -0.130988
3.12687 15.30328 1.10840 -0.153446 0.117004 0.124169
6.16586 11.43954 10.28503 0.066288 -0.059097 0.049036
1.27939 17.04964 4.94745 0.376013 0.202563 0.047774
2.06057 16.96062 3.48921 0.049580 -0.021205 -0.541735
7.62740 3.76804 5.32122 -0.023306 0.243817 0.106537
0.97635 4.36014 2.12189 0.812567 0.263843 0.245931
0.40779 4.35639 8.40775 0.216403 0.033288 0.047363
5.31779 4.51431 1.73896 0.133741 0.020074 0.144102
3.14100 4.57377 0.93781 0.027855 0.013074 -0.015023
6.55355 4.62337 7.20413 -0.010552 0.009242 0.012793
2.12868 19.48253 4.42584 -0.009634 -0.739137 -0.004562
2.17075 17.24169 4.45677 -1.091841 0.593923 0.196642
-----------------------------------------------------------------------------------
total drift: 0.002614 0.029905 -0.016391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -387.9603125925 eV
energy without entropy= -387.8654224144 energy(sigma->0) = -387.92868253
d Force =-0.1732826E-01[-0.617E-01, 0.271E-01] d Energy =-0.1580015E-01-0.153E-02
d Force = 0.7996982E+02[ 0.800E+02, 0.799E+02] d Ewald = 0.7996834E+02 0.148E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2508287E-01 (-0.2078633E+01)
number of electron 292.0000104 magnetization -0.3499732
augmentation part -3.3464820 magnetization 0.3012822
free energy = -0.387935233547E+03 energy without entropy= -0.387838155250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.3725785E+00 (-0.2777814E+00)
number of electron 292.0000100 magnetization -0.3494563
augmentation part -3.3899917 magnetization -0.0196105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2551
0.2551
free energy = -0.388307812018E+03 energy without entropy= -0.388294365936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.3282156E+00 (-0.2633314E-01)
number of electron 292.0000103 magnetization -0.3699714
augmentation part -3.3560483 magnetization 0.2716459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
0.7998 0.2301
free energy = -0.387979596390E+03 energy without entropy= -0.387884107237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1963563E-02 (-0.2366611E-02)
number of electron 292.0000103 magnetization -0.3981153
augmentation part -3.3570469 magnetization 0.2885403
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
0.6936 0.6936 0.2232
free energy = -0.387981559953E+03 energy without entropy= -0.387890345279E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.2141783E-01 (-0.5257229E-02)
number of electron 292.0000103 magnetization -0.3974711
augmentation part -3.3517734 magnetization 0.8795343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.0866 1.0866 0.2243 0.1088
free energy = -0.388002977786E+03 energy without entropy= -0.387929299682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------