vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.06 09:00:38
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = M6_job49 continue_001_0.02_D2_accurate_750_321_e5
PREC = Accurate
ENCUT = 750
IBRION = 2
NSW = 400
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.36 1.02 0.73 0.32
NPAR = 32
POTCAR: PAW_PBE Mg 13Apr2007
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Mg 13Apr2007
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE S 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 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 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
-----------------------------------------------------------------------------
| |
| ----> 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 Mg 13Apr2007 :
energy of atom 1 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0059 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
POSCAR: M6_job49 continue_001_0.02_D2_accurate_7
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 0.987 0.980 0.583- 32 1.99 25 2.10 26 2.10 34 2.12 31 2.17 33 2.18
2 0.487 0.480 0.583- 30 1.99 27 2.10 28 2.10 36 2.12 29 2.17 35 2.18
3 0.946 0.925 0.816- 48 2.01 44 2.09 37 2.12 43 2.12 38 2.13 47 2.15
4 0.446 0.425 0.816- 46 2.01 42 2.09 39 2.12 41 2.12 40 2.13 45 2.15
5 0.442 0.828 0.731- 17 1.45 21 1.48 11 1.49 13 1.57
6 0.559 0.146 0.491- 14 1.45 12 1.47 22 1.51 18 1.56
7 0.942 0.328 0.731- 19 1.45 23 1.48 9 1.49 15 1.57
8 0.059 0.646 0.491- 16 1.45 10 1.47 24 1.51 20 1.56
9 0.113 0.247 0.724- 7 1.49
10 0.909 0.733 0.472- 8 1.47
11 0.613 0.747 0.724- 5 1.49
12 0.409 0.233 0.472- 6 1.47
13 0.445 0.878 0.788- 5 1.57
14 0.584 0.020 0.464- 6 1.45
15 0.945 0.378 0.788- 7 1.57
16 0.084 0.520 0.464- 8 1.45
17 0.435 0.948 0.699- 5 1.45
18 0.510 0.107 0.548- 6 1.56
19 0.935 0.448 0.699- 7 1.45
20 0.010 0.607 0.548- 8 1.56
21 0.279 0.739 0.725- 5 1.48
22 0.736 0.227 0.494- 6 1.51
23 0.779 0.239 0.725- 7 1.48
24 0.236 0.727 0.494- 8 1.51
25 0.168 0.062 0.639- 49 0.97 53 0.98 1 2.10
26 0.776 0.875 0.544- 54 0.99 50 1.04 1 2.10
27 0.668 0.562 0.639- 51 0.97 55 0.98 2 2.10
28 0.276 0.375 0.544- 56 0.99 52 1.04 2 2.10
29 0.264 0.503 0.639- 57 0.98 61 0.98 2 2.17
30 0.687 0.475 0.531- 58 0.99 62 1.00 2 1.99
31 0.764 0.003 0.639- 59 0.98 63 0.98 1 2.17
32 0.187 0.975 0.531- 60 0.99 64 1.00 1 1.99
33 0.092 0.787 0.612- 65 0.99 69 1.06 1 2.18
34 0.946 0.189 0.570- 70 0.99 66 1.05 1 2.12
35 0.592 0.287 0.612- 67 0.99 71 1.06 2 2.18
36 0.446 0.689 0.570- 72 0.99 68 1.05 2 2.12
37 0.163 0.060 0.795- 77 0.99 73 1.01 3 2.12
38 0.155 0.793 0.845- 74 0.99 78 1.00 3 2.13
39 0.663 0.560 0.795- 79 0.99 75 1.01 4 2.12
40 0.655 0.293 0.845- 76 0.99 80 1.00 4 2.13
41 0.227 0.556 0.795- 81 1.00 85 1.02 4 2.12
42 0.240 0.298 0.845- 86 0.99 82 1.00 4 2.09
43 0.727 0.056 0.795- 83 1.00 87 1.02 3 2.12
44 0.740 0.798 0.845- 88 0.99 84 1.00 3 2.09
45 0.434 0.531 0.888- 89 0.97 95 0.97 4 2.15
46 0.448 0.344 0.745- 90 0.99 96 0.99 4 2.01
47 0.934 0.031 0.888- 91 0.97 93 0.97 3 2.15
48 0.948 0.844 0.745- 92 0.99 94 0.99 3 2.01
49 0.139 0.141 0.659- 25 0.97
50 0.830 0.817 0.515- 26 1.04
51 0.639 0.641 0.659- 27 0.97
52 0.330 0.317 0.515- 28 1.04
53 0.268 0.014 0.656- 25 0.98
54 0.690 0.934 0.525- 26 0.99
55 0.768 0.514 0.656- 27 0.98
56 0.190 0.434 0.525- 28 0.99
57 0.165 0.461 0.619- 29 0.98
58 0.806 0.524 0.536- 30 0.99
59 0.665 0.961 0.619- 31 0.98
60 0.306 0.024 0.536- 32 0.99
61 0.226 0.597 0.640- 29 0.98
62 0.710 0.394 0.509- 30 1.00
63 0.726 0.097 0.640- 31 0.98
64 0.210 0.894 0.509- 32 1.00
65 0.223 0.792 0.601- 33 0.99
66 0.864 0.200 0.537- 34 1.05
67 0.723 0.292 0.601- 35 0.99
68 0.364 0.700 0.537- 36 1.05
69 0.043 0.714 0.586- 33 1.06
70 0.063 0.234 0.561- 34 0.99
71 0.543 0.214 0.586- 35 1.06
72 0.563 0.734 0.561- 36 0.99
73 0.142 0.120 0.765- 37 1.01
74 0.146 0.701 0.830- 38 0.99
75 0.642 0.620 0.765- 39 1.01
76 0.646 0.201 0.830- 40 0.99
77 0.275 0.005 0.787- 37 0.99
78 0.271 0.825 0.827- 38 1.00
79 0.775 0.505 0.787- 39 0.99
80 0.771 0.325 0.827- 40 1.00
81 0.115 0.501 0.787- 41 1.00
82 0.122 0.327 0.829- 42 1.00
83 0.615 0.001 0.787- 43 1.00
84 0.622 0.827 0.829- 44 1.00
85 0.250 0.614 0.763- 41 1.02
86 0.243 0.201 0.835- 42 0.99
87 0.750 0.114 0.763- 43 1.02
88 0.743 0.701 0.835- 44 0.99
89 0.370 0.617 0.887- 45 0.97
90 0.334 0.324 0.726- 46 0.99
91 0.870 0.117 0.887- 47 0.97
92 0.834 0.824 0.726- 48 0.99
93 0.877 0.980 0.916- 47 0.97
94 0.057 0.813 0.726- 48 0.99
95 0.377 0.480 0.916- 45 0.97
96 0.557 0.313 0.726- 46 0.99
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 7.2104700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.9005900000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 3.6052350000, -4.9502950000, 0.0000000000)
A2 = ( 3.6052350000, 4.9502950000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
2 primitive cells build up your supercell.
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 following result:
LATTYP: Found a base centered orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 3.6052350000, -4.9502950000, 0.0000000000)
A2 = ( 3.6052350000, 4.9502950000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
2 primitive cells build up your supercell.
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 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 928.0428
direct lattice vectors reciprocal lattice vectors
3.605235000 -4.950295000 0.000000000 0.138687215 -0.101004082 0.000000000
3.605235000 4.950295000 0.000000000 0.138687215 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
6.123980731 6.123980731 26.000000000 0.171569135 0.171569135 0.038461538
position of ions in fractional coordinates (direct lattice)
0.007615180 0.967263880 0.583378120
0.021299340 0.871490820 0.816358280
0.613449780 0.269850080 0.731009760
0.413378650 0.704507990 0.491466350
0.866153160 0.359601220 0.723847930
0.176380580 0.642319820 0.472102850
0.566380680 0.322858500 0.788285220
0.563727780 0.603948800 0.463554420
0.487003210 0.383219070 0.699328020
0.403358030 0.616420390 0.547821010
0.540060510 0.017434210 0.724976940
0.509099310 0.962436790 0.494130380
0.106170510 0.230441170 0.638573480
0.900734020 0.651348540 0.544332620
0.761918210 0.767078310 0.638636270
0.212358660 0.161851460 0.530794550
0.304992980 0.879927240 0.612419610
0.756638260 0.134369340 0.569794750
0.102908460 0.222352040 0.795415440
0.362645710 0.947824810 0.844505650
0.670974020 0.783291300 0.794536360
0.941729460 0.537477960 0.845327810
0.903393690 0.964466130 0.888475550
0.103905900 0.792761380 0.745440820
0.997640410 0.279591530 0.659341460
0.013435150 0.646496230 0.514676340
0.253795320 0.281838440 0.656357500
0.755411170 0.623666170 0.525162130
0.704938360 0.626028720 0.618501860
0.282213120 0.329918140 0.535824720
0.628270850 0.823256310 0.640272310
0.316621880 0.103955080 0.508937540
0.431833540 0.014955280 0.601212420
0.663052730 0.064028730 0.536659300
0.329230650 0.757753490 0.586198950
0.829198680 0.297718960 0.561241660
0.021743390 0.261417890 0.764652990
0.445555850 0.846575210 0.829562300
0.269538450 0.279985130 0.787453710
0.446196350 0.096566190 0.827455350
0.614085820 0.615524620 0.787250450
0.795119530 0.448986570 0.828586880
0.635465690 0.864429070 0.762937260
0.041909710 0.444741430 0.834782620
0.753348610 0.987122730 0.887143460
0.010051970 0.658900850 0.725838360
0.896396430 0.856748750 0.916428760
0.243593500 0.870176480 0.725567090
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 3
3 7
4 8
5 9
6 10
7 15
8 14
9 17
10 20
11 23
12 22
13 25
14 26
15 31
16 32
17 33
18 34
19 37
20 38
21 43
22 44
23 47
24 48
25 49
26 50
27 53
28 54
29 59
30 60
31 63
32 64
33 65
34 66
35 69
36 70
37 73
38 74
39 77
40 78
41 83
42 82
43 87
44 86
45 91
46 92
47 93
48 94
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000
Length of vectors
0.046229072 0.050502041 0.038461538
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
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046229 0.000000 0.000000 2.000000
0.000000 0.050502 0.000000 1.000000
0.046229 0.050502 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224
number of dos NEDOS = 301 number of ions NIONS = 96
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31835
dimension x,y,z NGX = 64 NGY = 90 NGZ = 240
dimension x,y,z NGXF= 128 NGYF= 180 NGZF= 480
support grid NGXF= 128 NGYF= 180 NGZF= 480
ions per type = 4 4 40 48
NGX,Y,Z is equivalent to a cutoff of 14.76, 15.11, 15.35 a.u.
NGXF,Y,Z is equivalent to a cutoff of 29.51, 30.22, 30.69 a.u.
SYSTEM = M6_job49 continue_001_0.02_D2_accurate_7
POSCAR = M6_job49 continue_001_0.02_D2_accurate_7
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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 = 750.0 eV 55.12 Ry 7.42 a.u. 16.10 22.11 58.06*2*pi/ulx,y,z
ENINI = 750.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 400 number of steps for IOM
NBLOCK = 1; KBLOCK = 400 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= -0.119E-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 = 24.30 32.07 16.00 1.00
Ionic Valenz
ZVAL = 2.00 6.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.36 1.02 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 320.0000 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 = 0; SIGMA = 0.05 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.33 130.47
Fermi-wavevector in a.u.,A,eV,Ry = 0.911155 1.721833 11.295598 0.830203
Thomas-Fermi vector in A = 2.035401
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
charge density and potential will be updated during run
non-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 64
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04622907 0.00000000 0.00000000 0.333
0.00000000 0.05050204 0.00000000 0.167
0.04622907 0.05050204 0.00000000 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.50000000 0.00000000 0.167
0.33333333 0.50000000 0.00000000 0.333
position of ions in fractional coordinates (direct lattice)
0.98743953 0.97982435 0.58337812
0.48743953 0.47982435 0.58337812
0.94639508 0.92509574 0.81635828
0.44639508 0.42509574 0.81635828
0.44164993 0.82820015 0.73100976
0.55894332 0.14556467 0.49146635
0.94164993 0.32820015 0.73100976
0.05894332 0.64556467 0.49146635
0.11287719 0.24672403 0.72384793
0.90935020 0.73296962 0.47210285
0.61287719 0.74672403 0.72384793
0.40935020 0.23296962 0.47210285
0.44461959 0.87823891 0.78828522
0.58383829 0.02011051 0.46355442
0.94461959 0.37823891 0.78828522
0.08383829 0.52011051 0.46355442
0.43511114 0.94810793 0.69932802
0.50988921 0.10653118 0.54782101
0.93511114 0.44810793 0.69932802
0.00988921 0.60653118 0.54782101
0.27874736 0.73868685 0.72497694
0.73576805 0.22666874 0.49413038
0.77874736 0.23868685 0.72497694
0.23576805 0.72666874 0.49413038
0.16830584 0.06213533 0.63857348
0.77604128 0.87530726 0.54433262
0.66830584 0.56213533 0.63857348
0.27604128 0.37530726 0.54433262
0.26449826 0.50258005 0.63863627
0.68710506 0.47474640 0.53079455
0.76449826 0.00258005 0.63863627
0.18710506 0.97474640 0.53079455
0.09246011 0.78746713 0.61241961
0.94550380 0.18886554 0.56979475
0.59246011 0.28746713 0.61241961
0.44550380 0.68886554 0.56979475
0.16263025 0.05972179 0.79541544
0.15523526 0.79258955 0.84450565
0.66263025 0.55972179 0.79541544
0.65523526 0.29258955 0.84450565
0.22713266 0.55615864 0.79453636
0.23960371 0.29787425 0.84532781
0.72713266 0.05615864 0.79453636
0.73960371 0.79787425 0.84532781
0.43392991 0.53053622 0.88847555
0.44833364 0.34442774 0.74544082
0.93392991 0.03053622 0.88847555
0.94833364 0.84442774 0.74544082
0.13861597 0.14097556 0.65934146
0.82996569 0.81653054 0.51467634
0.63861597 0.64097556 0.65934146
0.32996569 0.31653054 0.51467634
0.26781688 0.01402156 0.65635750
0.68953867 0.93412750 0.52516213
0.76781688 0.51402156 0.65635750
0.18953867 0.43412750 0.52516213
0.16548354 0.46054518 0.61850186
0.80606563 0.52385251 0.53582472
0.66548354 0.96054518 0.61850186
0.30606563 0.02385251 0.53582472
0.22576358 0.59749273 0.64027231
0.71028848 0.39366660 0.50893754
0.72576358 0.09749273 0.64027231
0.21028848 0.89366660 0.50893754
0.22339441 0.79156087 0.60121242
0.86354073 0.20048800 0.53665930
0.72339441 0.29156087 0.60121242
0.36354073 0.70048800 0.53665930
0.04349207 0.71426142 0.58619895
0.06345882 0.23426014 0.56124166
0.54349207 0.21426142 0.58619895
0.56345882 0.73426014 0.56124166
0.14158064 0.11983725 0.76465299
0.14606553 0.70050968 0.82956230
0.64158064 0.61983725 0.76465299
0.64606553 0.20050968 0.82956230
0.27476179 0.00522334 0.78745371
0.27138127 0.82518492 0.82745535
0.77476179 0.50522334 0.78745371
0.77138127 0.32518492 0.82745535
0.11480522 0.50071940 0.78725045
0.12205305 0.32693352 0.82858688
0.61480522 0.00071940 0.78725045
0.62205305 0.82693352 0.82858688
0.24994738 0.61448169 0.76293726
0.24332557 0.20141586 0.83478262
0.74994738 0.11448169 0.76293726
0.74332557 0.70141586 0.83478262
0.37023567 0.61688706 0.88714346
0.33447641 0.32442444 0.72583836
0.87023567 0.11688706 0.88714346
0.83447641 0.82442444 0.72583836
0.87657259 0.98017616 0.91642876
0.05688499 0.81329149 0.72556709
0.37657259 0.48017616 0.91642876
0.55688499 0.31329149 0.72556709
position of ions in cartesian coordinates (Angst):
7.11990311 9.70083916 15.16783112
3.51466811 4.75054416 15.16783112
6.82395333 9.15899363 21.22531528
3.21871833 4.20869863 21.22531528
3.18450357 8.19967012 19.00625376
4.03024404 1.44117612 12.77812510
6.78973857 3.24937512 19.00625376
0.42500904 6.39147112 12.77812510
0.81389759 2.44271346 18.82004618
6.55684234 7.25683169 12.27467410
4.41913259 7.39300846 18.82004618
2.95160734 2.30653669 12.27467410
3.20591622 8.69508337 20.49541572
4.20974847 0.19910591 12.05241492
6.81115122 3.74478837 20.49541572
0.60451347 5.14940091 12.05241492
3.13735582 9.38682789 18.18252852
3.67654085 1.05472154 14.24334626
6.74259082 4.43653289 18.18252852
0.07130585 6.00501654 14.24334626
2.00989948 7.31343564 18.84940044
5.30523345 2.24415426 12.84738988
5.61513448 2.36314064 18.84940044
1.69999845 7.19444926 12.84738988
1.21356421 0.61517643 16.60291048
5.59562237 8.66605831 14.15264812
4.81879921 5.56547143 16.60291048
1.99038737 3.71576331 14.15264812
1.90715677 4.97583902 16.60454302
4.95435042 4.70026946 13.80065830
5.51239177 0.02554402 16.60454302
1.34911542 9.65056446 13.80065830
0.66668085 7.79638919 15.92290986
6.81752678 1.86988028 14.81466350
4.27191585 2.84609419 15.92290986
3.21229178 6.82017528 14.81466350
1.17264054 0.59128096 20.68080144
1.11931919 7.84710417 21.95714690
4.77787554 5.54157596 20.68080144
4.72455419 2.89680917 21.95714690
1.63773323 5.50629867 20.65794536
1.72765536 2.94913082 21.97852306
5.24296823 0.55600367 20.65794536
5.33289036 7.89942582 21.97852306
3.12883860 5.25262159 23.10036430
3.23269626 3.41003784 19.38146132
6.73407360 0.30232659 23.10036430
6.83793126 8.36033284 19.38146132
0.99948629 1.39574122 17.14287796
5.98444271 8.08413410 13.38158484
4.60472129 6.34603622 17.14287796
2.37920771 3.13383910 13.38158484
1.93108558 0.13882172 17.06529500
4.97189789 9.24841339 13.65421538
5.53632058 5.08911672 17.06529500
1.36666289 4.29811839 13.65421538
1.19321410 4.55966900 16.08104836
5.81211204 5.18644892 13.93144272
4.79844910 9.50996400 16.08104836
2.20687704 0.23615392 13.93144272
1.62786152 5.91553055 16.64708006
5.12151378 3.89753160 13.23237604
5.23309652 0.96523555 16.64708006
1.51627878 8.84782660 13.23237604
1.61077869 7.83691963 15.63152292
6.22653453 1.98494949 13.95314180
5.21601369 2.88662463 15.63152292
2.62129953 6.93524449 13.95314180
0.31359827 7.07160947 15.24117270
0.45756792 2.31931360 14.59228316
3.91883327 2.12131447 15.24117270
4.06280292 7.26960860 14.59228316
1.02086296 1.18645948 19.88097774
1.05320112 6.93545913 21.56861980
4.62609796 6.13675448 19.88097774
4.65843612 1.98516413 21.56861980
1.98116164 0.05171415 20.47379646
1.95678651 8.16981757 21.51383910
5.58639664 5.00200915 20.47379646
5.56202151 3.21952257 21.51383910
0.82779959 4.95741748 20.46851170
0.88005986 3.23683474 21.54325888
4.43303459 0.00712248 20.46851170
4.48529486 8.18712974 21.54325888
1.80223809 6.08373128 19.83636876
1.75449172 1.99413585 21.70434812
5.40747309 1.13343628 19.83636876
5.35972672 6.94443085 21.70434812
2.66957319 6.10754586 23.06572996
2.41173212 3.21199337 18.87179736
6.27480819 1.15725086 23.06572996
6.01696712 8.16228837 18.87179736
6.32050036 9.70432229 23.82714776
0.41016751 8.05206559 18.86474434
2.71526536 4.75402729 23.82714776
4.01540251 3.10177059 18.86474434
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86509
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 86568
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 86556
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 86650
maximum and minimum number of plane-waves per node : 86650 86509
maximum number of plane-waves: 86650
maximum index in each direction:
IXMAX= 16 IYMAX= 22 IZMAX= 58
IXMIN= -16 IYMIN= -22 IZMIN= -58
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 70 to avoid them
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 240
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 444766. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 277299. kBytes
fftplans : 17210. kBytes
grid : 80357. kBytes
one-center: 778. kBytes
wavefun : 39122. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 45 NGZ =117
(NGX =128 NGY =180 NGZ =480)
gives a total of 173745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 320.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1201 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.144
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3193825E+04 (-0.1659020E+05)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -90540.36863322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.47842750
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.02361408
eigenvalues EBANDS = -1051.43697308
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3193.82505230 eV
energy without entropy = 3193.84866638 energy(sigma->0) = 3193.83685934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.3263008E+04 (-0.3115603E+04)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -90540.36863322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.47842750
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4314.46847581
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.18283636 eV
energy without entropy = -69.18283636 energy(sigma->0) = -69.18283636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4758122E+03 (-0.4734727E+03)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -90540.36863322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.47842750
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4790.28063188
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.99499242 eV
energy without entropy = -544.99499242 energy(sigma->0) = -544.99499242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.9852006E+01 (-0.9811864E+01)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -90540.36863322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.47842750
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4800.13263759
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -554.84699813 eV
energy without entropy = -554.84699813 energy(sigma->0) = -554.84699813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2201824E+00 (-0.2198233E+00)
number of electron 319.9999992 magnetization
augmentation part 29.5040877 magnetization
Broyden mixing:
rms(total) = 0.92059E+01 rms(broyden)= 0.92058E+01
rms(prec ) = 0.93238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -90540.36863322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.47842750
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4800.35281999
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555.06718053 eV
energy without entropy = -555.06718053 energy(sigma->0) = -555.06718053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5398033E+02 (-0.1994014E+02)
number of electron 319.9999994 magnetization
augmentation part 24.4583719 magnetization
Broyden mixing:
rms(total) = 0.43430E+01 rms(broyden)= 0.43430E+01
rms(prec ) = 0.43586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
1.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91192.12265134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1138.46966010
PAW double counting = 22399.83839495 -22264.19578180
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4125.41301989
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.08685282 eV
energy without entropy = -501.08685282 energy(sigma->0) = -501.08685282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7685093E+00 (-0.1164786E+01)
number of electron 319.9999994 magnetization
augmentation part 24.1576558 magnetization
Broyden mixing:
rms(total) = 0.17257E+01 rms(broyden)= 0.17257E+01
rms(prec ) = 0.17371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
1.0304 2.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91333.03616773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1146.84915966
PAW double counting = 30550.79414518 -30413.64590492
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3993.61612091
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.31834355 eV
energy without entropy = -500.31834355 energy(sigma->0) = -500.31834355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.5596170E+00 (-0.1032504E+00)
number of electron 319.9999994 magnetization
augmentation part 24.3303527 magnetization
Broyden mixing:
rms(total) = 0.26220E+00 rms(broyden)= 0.26220E+00
rms(prec ) = 0.27856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.3479 1.0798 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91391.15736091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.93828471
PAW double counting = 35012.32207622 -34874.43917821
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3938.75909355
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.75872657 eV
energy without entropy = -499.75872657 energy(sigma->0) = -499.75872657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9693236E-01 (-0.3130004E-01)
number of electron 319.9999994 magnetization
augmentation part 24.3100680 magnetization
Broyden mixing:
rms(total) = 0.78079E-01 rms(broyden)= 0.78078E-01
rms(prec ) = 0.10313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.4063 1.0286 1.0286 1.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91416.75167796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.07495521
PAW double counting = 35272.87111526 -35135.31356354
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3913.87916835
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.66179421 eV
energy without entropy = -499.66179421 energy(sigma->0) = -499.66179421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7496953E-01 (-0.6400085E-02)
number of electron 319.9999994 magnetization
augmentation part 24.2932049 magnetization
Broyden mixing:
rms(total) = 0.39140E-01 rms(broyden)= 0.39140E-01
rms(prec ) = 0.62956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.3383 2.0970 0.9710 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91433.33340576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.55129550
PAW double counting = 35225.15905946 -35087.75306790
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3897.54725115
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.58682468 eV
energy without entropy = -499.58682468 energy(sigma->0) = -499.58682468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4727360E-01 (-0.3702731E-02)
number of electron 319.9999994 magnetization
augmentation part 24.2911677 magnetization
Broyden mixing:
rms(total) = 0.21520E-01 rms(broyden)= 0.21520E-01
rms(prec ) = 0.40712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
2.8587 2.4017 1.0970 1.0970 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91443.86997294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.63895755
PAW double counting = 35120.71938336 -34983.35952525
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3887.00493896
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.53955109 eV
energy without entropy = -499.53955109 energy(sigma->0) = -499.53955109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3248295E-01 (-0.3092301E-02)
number of electron 319.9999994 magnetization
augmentation part 24.2937385 magnetization
Broyden mixing:
rms(total) = 0.15773E-01 rms(broyden)= 0.15773E-01
rms(prec ) = 0.24198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
3.2033 2.3156 1.5749 1.0019 1.0019 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91456.11379476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.69862288
PAW double counting = 35072.87409917 -34935.52661565
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3874.77592493
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50706814 eV
energy without entropy = -499.50706814 energy(sigma->0) = -499.50706814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2589446E-02 (-0.2730588E-02)
number of electron 319.9999994 magnetization
augmentation part 24.2971008 magnetization
Broyden mixing:
rms(total) = 0.13356E-01 rms(broyden)= 0.13356E-01
rms(prec ) = 0.17182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
4.1206 2.5078 1.8959 1.2583 1.2583 1.0209 1.0209 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91462.01790986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.68649888
PAW double counting = 35098.93819650 -34961.57913175
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3868.86867762
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50447869 eV
energy without entropy = -499.50447869 energy(sigma->0) = -499.50447869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6757448E-03 (-0.5854268E-03)
number of electron 319.9999994 magnetization
augmentation part 24.2953092 magnetization
Broyden mixing:
rms(total) = 0.79768E-02 rms(broyden)= 0.79766E-02
rms(prec ) = 0.94669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
5.1389 2.6781 2.2397 1.1849 1.1849 1.0096 1.0096 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91467.86442595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.66600268
PAW double counting = 35090.44124378 -34953.09152012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3862.99299999
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50515444 eV
energy without entropy = -499.50515444 energy(sigma->0) = -499.50515444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1419220E-02 (-0.3519869E-03)
number of electron 319.9999994 magnetization
augmentation part 24.2957046 magnetization
Broyden mixing:
rms(total) = 0.86333E-02 rms(broyden)= 0.86333E-02
rms(prec ) = 0.93397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
5.2291 2.6452 2.1294 1.1657 1.1657 1.1498 1.1498 0.9661 1.0530 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91469.84758769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.64572918
PAW double counting = 35100.77057681 -34963.41665039
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3860.99518672
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50657366 eV
energy without entropy = -499.50657366 energy(sigma->0) = -499.50657366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5408038E-03 (-0.5654903E-04)
number of electron 319.9999994 magnetization
augmentation part 24.2973349 magnetization
Broyden mixing:
rms(total) = 0.57016E-02 rms(broyden)= 0.57015E-02
rms(prec ) = 0.65165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
5.0361 2.7537 1.8989 1.8989 1.9237 1.0521 1.0521 1.0195 1.0195 0.7777
0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91470.17037526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62932419
PAW double counting = 35096.38562679 -34959.03021215
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3860.65802319
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50711446 eV
energy without entropy = -499.50711446 energy(sigma->0) = -499.50711446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1051328E-02 (-0.1565855E-04)
number of electron 319.9999994 magnetization
augmentation part 24.2965568 magnetization
Broyden mixing:
rms(total) = 0.22083E-02 rms(broyden)= 0.22083E-02
rms(prec ) = 0.31650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7661
6.0001 2.9570 2.2106 1.5722 1.5722 1.2468 0.9021 0.9021 1.0176 1.0176
1.0168 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91471.35934948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62297521
PAW double counting = 35099.17955993 -34961.82866967
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3859.45922694
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50816579 eV
energy without entropy = -499.50816579 energy(sigma->0) = -499.50816579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6246682E-03 (-0.4971643E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2960083 magnetization
Broyden mixing:
rms(total) = 0.20030E-02 rms(broyden)= 0.20030E-02
rms(prec ) = 0.26535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
6.2080 3.2272 2.3690 2.0966 1.1035 1.1035 1.2101 1.2101 1.0000 0.9254
0.9254 0.8608 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91472.23498817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62191359
PAW double counting = 35102.59659048 -34965.24764747
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3858.58120406
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50879046 eV
energy without entropy = -499.50879046 energy(sigma->0) = -499.50879046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4829805E-03 (-0.2926531E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2960567 magnetization
Broyden mixing:
rms(total) = 0.14241E-02 rms(broyden)= 0.14240E-02
rms(prec ) = 0.19235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
6.3751 3.4577 2.4939 2.2283 1.4112 1.4112 1.1568 1.1568 0.9530 0.9530
1.0456 0.9498 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91472.93208308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62134234
PAW double counting = 35102.21578300 -34964.86806421
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3857.88279664
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50927344 eV
energy without entropy = -499.50927344 energy(sigma->0) = -499.50927344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5260632E-03 (-0.3127036E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2961334 magnetization
Broyden mixing:
rms(total) = 0.67678E-03 rms(broyden)= 0.67677E-03
rms(prec ) = 0.96883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
6.2874 3.4992 2.9802 2.3332 1.8589 1.2515 1.2515 1.0692 1.0692 1.0055
1.0055 1.0177 0.8955 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91473.84769532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62380798
PAW double counting = 35099.55343586 -34962.20699416
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.96889902
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.50979950 eV
energy without entropy = -499.50979950 energy(sigma->0) = -499.50979950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2443434E-03 (-0.1572427E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2960884 magnetization
Broyden mixing:
rms(total) = 0.10428E-02 rms(broyden)= 0.10428E-02
rms(prec ) = 0.11082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
6.0705 5.2578 3.0860 2.4416 2.2042 1.4696 1.4696 1.1481 1.1481 0.9555
0.9555 1.0176 1.0024 1.0024 0.8268 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91474.35681366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62684938
PAW double counting = 35098.86418660 -34961.51765520
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.46315613
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.51004384 eV
energy without entropy = -499.51004384 energy(sigma->0) = -499.51004384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1358242E-03 (-0.1137674E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2959826 magnetization
Broyden mixing:
rms(total) = 0.37059E-03 rms(broyden)= 0.37059E-03
rms(prec ) = 0.40374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
6.7644 6.1336 3.0438 2.4600 2.2353 1.4850 1.4850 1.1845 1.1845 0.9855
0.9855 0.9641 0.9641 0.9571 0.9571 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91474.65492847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62590211
PAW double counting = 35100.49220911 -34963.14477609
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.16513150
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.51017967 eV
energy without entropy = -499.51017967 energy(sigma->0) = -499.51017967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2503931E-04 (-0.1623255E-06)
number of electron 319.9999994 magnetization
augmentation part 24.2959839 magnetization
Broyden mixing:
rms(total) = 0.26896E-03 rms(broyden)= 0.26896E-03
rms(prec ) = 0.28927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.6369 6.2787 3.2335 2.4724 2.2318 1.4956 1.4956 1.7208 0.9824 0.9824
1.1191 1.1191 0.9977 0.9977 0.9594 0.9594 0.8380 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91474.71334795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62548963
PAW double counting = 35100.49180636 -34963.14414678
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.10655113
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.51020471 eV
energy without entropy = -499.51020471 energy(sigma->0) = -499.51020471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3279070E-04 (-0.1219120E-06)
number of electron 319.9999994 magnetization
augmentation part 24.2960328 magnetization
Broyden mixing:
rms(total) = 0.10341E-03 rms(broyden)= 0.10341E-03
rms(prec ) = 0.12182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
8.5805 6.0372 3.1965 2.5906 2.2307 1.8545 1.4689 1.4689 1.1299 1.1299
0.9869 0.9869 0.9899 0.9899 0.9826 0.9826 0.8517 0.8517 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91474.73574950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62521755
PAW double counting = 35100.44596411 -34963.09795926
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.08425556
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.51023750 eV
energy without entropy = -499.51023750 energy(sigma->0) = -499.51023750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8562576E-05 (-0.2463693E-07)
number of electron 319.9999994 magnetization
augmentation part 24.2960328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 74235.81416667
-Hartree energ DENC = -91474.74472761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1151.62524151
PAW double counting = 35100.47238331 -34963.12441156
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3856.07527688
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.51024606 eV
energy without entropy = -499.51024606 energy(sigma->0) = -499.51024606
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6474 2 -41.6474 3 -44.6662 4 -44.6662 5-100.0596
6 -96.2468 7-100.0596 8 -96.2468 9 -79.8182 10 -75.8454
11 -79.8182 12 -75.8454 13 -80.2023 14 -75.6043 15 -80.2023
16 -75.6043 17 -79.4013 18 -76.3108 19 -79.4013 20 -76.3107
21 -79.7241 22 -76.1477 23 -79.7241 24 -76.1477 25 -78.4899
26 -77.1653 27 -78.4899 28 -77.1653 29 -78.5540 30 -76.7550
31 -78.5540 32 -76.7550 33 -77.4763 34 -77.3590 35 -77.4763
36 -77.3590 37 -80.8010 38 -80.6933 39 -80.8010 40 -80.6933
41 -80.7143 42 -80.6401 43 -80.7143 44 -80.6401 45 -81.5562
46 -79.8797 47 -81.5562 48 -79.8797 49 -42.4661 50 -39.5384
51 -42.4661 52 -39.5384 53 -42.2308 54 -40.6095 55 -42.2308
56 -40.6095 57 -42.2681 58 -40.0962 59 -42.2681 60 -40.0962
61 -42.2028 62 -39.9585 63 -42.2028 64 -39.9585 65 -41.3412
66 -39.7018 67 -41.3412 68 -39.7018 69 -39.8724 70 -41.0639
71 -39.8724 72 -41.0639 73 -43.7385 74 -44.1814 75 -43.7385
76 -44.1814 77 -44.2024 78 -44.0562 79 -44.2024 80 -44.0562
81 -44.1070 82 -44.1074 83 -44.1070 84 -44.1074 85 -43.4977
86 -44.0981 87 -43.4977 88 -44.0981 89 -45.3835 90 -43.2627
91 -45.3835 92 -43.2627 93 -45.3788 94 -43.2178 95 -45.3788
96 -43.2178
E-fermi : -1.9110 XC(G=0): -4.2269 alpha+bet : -3.1374
Fermi energy: -1.9109949908
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5472 2.00000
2 -28.5289 2.00000
3 -26.2818 2.00000
4 -26.2695 2.00000
5 -25.7281 2.00000
6 -25.6301 2.00000
7 -25.5415 2.00000
8 -25.4603 2.00000
9 -25.4487 2.00000
10 -25.2108 2.00000
11 -25.0944 2.00000
12 -25.0460 2.00000
13 -24.7601 2.00000
14 -24.7384 2.00000
15 -24.6126 2.00000
16 -24.6007 2.00000
17 -24.3726 2.00000
18 -24.3584 2.00000
19 -24.3287 2.00000
20 -24.3064 2.00000
21 -24.1654 2.00000
22 -24.0720 2.00000
23 -23.3312 2.00000
24 -23.3100 2.00000
25 -23.2083 2.00000
26 -23.2068 2.00000
27 -22.1362 2.00000
28 -22.1356 2.00000
29 -21.8621 2.00000
30 -21.8587 2.00000
31 -21.7706 2.00000
32 -21.6811 2.00000
33 -21.4559 2.00000
34 -21.3398 2.00000
35 -20.6522 2.00000
36 -20.5411 2.00000
37 -20.5186 2.00000
38 -20.4773 2.00000
39 -20.3603 2.00000
40 -20.3190 2.00000
41 -14.8123 2.00000
42 -14.4383 2.00000
43 -14.0887 2.00000
44 -14.0599 2.00000
45 -13.8508 2.00000
46 -13.7446 2.00000
47 -13.4923 2.00000
48 -13.1853 2.00000
49 -12.9417 2.00000
50 -12.8341 2.00000
51 -12.8224 2.00000
52 -12.7843 2.00000
53 -12.6060 2.00000
54 -12.5836 2.00000
55 -11.9992 2.00000
56 -11.8349 2.00000
57 -11.8118 2.00000
58 -11.6645 2.00000
59 -11.6186 2.00000
60 -11.2564 2.00000
61 -11.2412 2.00000
62 -11.2067 2.00000
63 -11.0972 2.00000
64 -10.9684 2.00000
65 -10.8482 2.00000
66 -10.8327 2.00000
67 -10.7350 2.00000
68 -10.6518 2.00000
69 -10.5604 2.00000
70 -10.5165 2.00000
71 -10.3593 2.00000
72 -10.2989 2.00000
73 -10.2409 2.00000
74 -10.0970 2.00000
75 -10.0910 2.00000
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160 -2.1479 2.00000
161 -0.6532 0.00000
162 -0.6460 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
pseudopotential strength for first ion, spin component: 1
3.008 9.685 -0.000 0.002 -0.002 -0.001 0.005 -0.005
9.685 30.973 -0.002 0.009 -0.009 -0.003 0.019 -0.018
-0.000 -0.002 6.909 -0.000 -0.000 10.344 -0.000 -0.001
0.002 0.009 -0.000 6.909 0.001 -0.000 10.345 0.002
-0.002 -0.009 -0.000 0.001 6.909 -0.001 0.002 10.344
-0.001 -0.003 10.344 -0.000 -0.001 14.566 -0.001 -0.001
0.005 0.019 -0.000 10.345 0.002 -0.001 14.568 0.003
-0.005 -0.018 -0.001 0.002 10.344 -0.001 0.003 14.565
-0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000
-0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001
0.000 0.001 0.001 0.007 0.003 0.001 0.007 0.003
0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008
-0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.006
total augmentation occupancy for first ion, spin component: 1
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-0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001
0.004 -0.000 0.000 -0.006 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.008
0.012 -0.001 -0.001 0.001 -0.004 0.000 -0.000 0.000 0.008 0.015 0.004 0.005 0.011
-0.009 0.000 -0.001 0.001 0.007 0.000 -0.000 -0.001 0.003 0.004 0.014 -0.005 0.009
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0.013 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.008 0.011 0.009 -0.011 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DFT-D2 method for vdW energy calculation
-------------------------------------------------------------------
Parameters of vdW forcefield:
C6(Jnm^6/mol) R0(A)
-----------------------------
Mg 5.710 1.364
S 5.570 1.683
O 0.700 1.342
H 0.140 1.001
vdW correction parametrized for the method
IVDW = 1
VDW_RADIUS = 50.000 A
VDW_S6 = 0.750
VDW_SR = 1.000
VDW_D = 20.000
LVDW_EWALD = F
Number of pair interactions contributing to vdW energy: 1288528
Edisp (eV): -5.39492
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80803.15647 81256.36396-87823.77397 -407.87660 306.23914 384.91879
Hartree 85581.98719 85909.72840-80016.98427 -242.14916 141.65001 230.98641
E(xc) -1471.27336 -1470.66366 -1473.92079 -0.76050 0.88861 1.10930
Local ************************163478.82525 623.99642 -409.19717 -586.58253
n-local -843.43421 -834.39113 -858.33176 -2.23720 -0.97585 0.83366
augment 207.83882 208.30387 219.81744 1.61314 -2.55447 -1.75362
Kinetic 6082.13432 6074.91503 6265.54057 26.15789 -35.41568 -29.53024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.87280 -6.79389 -6.04019 0.13783 -0.04580 -0.04171
-------------------------------------------------------------------------------------
Total 5.43598 2.61937 -2.12907 -1.11819 0.58879 -0.05995
in kB 4.69235 2.26104 -1.83782 -0.96523 0.50825 -0.05175
external pressure = 1.71 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.610E+01 0.411E+01 0.134E+01 -.155E-04 -.135E-05 -.541E-04
0.508E+02 -.171E+02 -.149E+03 -.573E+02 0.193E+02 0.145E+03 0.646E+01 -.226E+01 0.322E+01 -.326E-04 0.196E-04 -.154E-03
0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.610E+01 0.411E+01 0.134E+01 -.151E-04 -.719E-06 -.539E-04
0.508E+02 -.171E+02 -.149E+03 -.573E+02 0.193E+02 0.145E+03 0.646E+01 -.226E+01 0.322E+01 -.324E-04 0.194E-04 -.154E-03
-.275E+01 -.148E+02 -.418E+02 0.388E+01 0.186E+02 0.364E+02 -.115E+01 -.381E+01 0.545E+01 -.703E-05 0.843E-05 -.181E-04
-.149E+02 0.665E+02 -.156E+03 0.151E+02 -.738E+02 0.154E+03 -.248E+00 0.742E+01 0.201E+01 0.244E-06 -.212E-04 -.169E-03
-.275E+01 -.148E+02 -.418E+02 0.388E+01 0.186E+02 0.364E+02 -.115E+01 -.381E+01 0.545E+01 -.701E-05 0.896E-05 -.179E-04
-.149E+02 0.665E+02 -.156E+03 0.151E+02 -.738E+02 0.154E+03 -.248E+00 0.742E+01 0.201E+01 0.140E-06 -.214E-04 -.169E-03
0.350E+02 -.725E+02 -.189E+03 -.390E+02 0.803E+02 0.189E+03 0.386E+01 -.756E+01 0.435E+00 -.399E-04 0.159E-04 -.186E-03
0.389E+02 0.109E+02 -.417E+01 -.455E+02 -.124E+02 0.750E-01 0.665E+01 0.154E+01 0.407E+01 0.571E-06 -.619E-05 0.535E-04
0.350E+02 -.725E+02 -.189E+03 -.390E+02 0.803E+02 0.189E+03 0.386E+01 -.756E+01 0.435E+00 -.403E-04 0.164E-04 -.186E-03
0.389E+02 0.109E+02 -.417E+01 -.455E+02 -.124E+02 0.750E-01 0.665E+01 0.154E+01 0.407E+01 0.811E-06 -.620E-05 0.536E-04
0.338E+02 0.412E+02 -.249E+03 -.372E+02 -.457E+02 0.255E+03 0.340E+01 0.448E+01 -.627E+01 -.364E-04 -.135E-04 -.126E-03
-.337E+02 0.193E+02 -.462E+01 0.401E+02 -.218E+02 0.482E+00 -.631E+01 0.244E+01 0.412E+01 -.102E-04 -.164E-05 0.629E-04
0.338E+02 0.412E+02 -.249E+03 -.372E+02 -.457E+02 0.255E+03 0.340E+01 0.448E+01 -.627E+01 -.361E-04 -.134E-04 -.126E-03
-.337E+02 0.193E+02 -.462E+01 0.401E+02 -.218E+02 0.482E+00 -.631E+01 0.244E+01 0.412E+01 -.990E-05 -.165E-05 0.628E-04
-----------------------------------------------------------------------------------------------
-.107E+01 0.804E+01 0.173E+03 -.625E-12 -.991E-12 0.369E-11 0.106E+01 -.804E+01 -.173E+03 0.200E-04 0.335E-03 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11990 9.70084 15.16783 0.016948 -0.019349 -0.025911
3.51467 4.75054 15.16783 0.016948 -0.019349 -0.025911
6.82395 9.15899 21.22532 0.048360 -0.001230 -0.051777
3.21872 4.20870 21.22532 0.048360 -0.001230 -0.051777
3.18450 8.19967 19.00625 -0.066145 -0.073174 -0.140907
4.03024 1.44118 12.77813 0.037895 -0.012354 -0.146651
6.78974 3.24938 19.00625 -0.066145 -0.073174 -0.140907
0.42501 6.39147 12.77813 0.037895 -0.012354 -0.146651
0.81390 2.44271 18.82005 0.143752 -0.035218 0.001493
6.55684 7.25683 12.27467 -0.133826 0.059415 -0.055125
4.41913 7.39301 18.82005 0.143752 -0.035218 0.001493
2.95161 2.30654 12.27467 -0.133826 0.059415 -0.055125
3.20592 8.69508 20.49542 -0.010240 0.047465 0.102284
4.20975 0.19911 12.05241 0.049051 -0.183146 0.025180
6.81115 3.74479 20.49542 -0.010240 0.047465 0.102284
0.60451 5.14940 12.05241 0.049051 -0.183146 0.025180
3.13736 9.38683 18.18253 0.015714 0.034828 0.024855
3.67654 1.05472 14.24335 -0.052980 -0.012679 0.274011
6.74259 4.43653 18.18253 0.015714 0.034828 0.024855
0.07131 6.00502 14.24335 -0.052980 -0.012679 0.274011
2.00990 7.31344 18.84940 -0.081334 -0.018077 0.031092
5.30523 2.24415 12.84739 0.131860 0.073582 0.071241
5.61513 2.36314 18.84940 -0.081334 -0.018077 0.031092
1.70000 7.19445 12.84739 0.131860 0.073582 0.071241
1.21356 0.61518 16.60291 -0.033228 0.032728 -0.000193
5.59562 8.66606 14.15265 0.014409 0.018640 0.032109
4.81880 5.56547 16.60291 -0.033228 0.032728 -0.000193
1.99039 3.71576 14.15265 0.014409 0.018640 0.032109
1.90716 4.97584 16.60454 0.013788 -0.000954 -0.008911
4.95435 4.70027 13.80066 -0.059370 -0.083159 -0.003314
5.51239 0.02554 16.60454 0.013788 -0.000954 -0.008911
1.34912 9.65056 13.80066 -0.059370 -0.083159 -0.003314
0.66668 7.79639 15.92291 0.085324 -0.073048 -0.089896
6.81753 1.86988 14.81466 0.084953 0.099997 -0.090307
4.27192 2.84609 15.92291 0.085324 -0.073048 -0.089896
3.21229 6.82018 14.81466 0.084953 0.099997 -0.090307
1.17264 0.59128 20.68080 -0.044896 0.020604 0.061634
1.11932 7.84710 21.95715 -0.004413 0.075035 0.027916
4.77788 5.54158 20.68080 -0.044896 0.020604 0.061634
4.72455 2.89681 21.95715 -0.004413 0.075035 0.027916
1.63773 5.50630 20.65795 0.011079 0.037932 -0.051040
1.72766 2.94913 21.97852 0.028107 -0.133393 0.005814
5.24297 0.55600 20.65795 0.011079 0.037932 -0.051040
5.33289 7.89943 21.97852 0.028107 -0.133393 0.005814
3.12884 5.25262 23.10036 0.096190 -0.191072 0.024241
3.23270 3.41004 19.38146 -0.036328 -0.008758 -0.009709
6.73407 0.30233 23.10036 0.096190 -0.191072 0.024241
6.83793 8.36033 19.38146 -0.036328 -0.008758 -0.009709
0.99949 1.39574 17.14288 0.013201 -0.010381 -0.014687
5.98444 8.08413 13.38158 0.028764 -0.056609 -0.029867
4.60472 6.34604 17.14288 0.013201 -0.010381 -0.014687
2.37921 3.13384 13.38158 0.028764 -0.056609 -0.029867
1.93109 0.13882 17.06529 0.003719 -0.010791 0.023036
4.97190 9.24841 13.65422 -0.015371 0.049109 -0.175798
5.53632 5.08912 17.06529 0.003719 -0.010791 0.023036
1.36666 4.29812 13.65422 -0.015371 0.049109 -0.175798
1.19321 4.55967 16.08105 -0.032657 0.006396 -0.040843
5.81211 5.18645 13.93144 0.044045 0.028652 0.021844
4.79845 9.50996 16.08105 -0.032657 0.006396 -0.040843
2.20688 0.23615 13.93144 0.044045 0.028652 0.021844
1.62786 5.91553 16.64708 -0.009126 0.020710 0.018060
5.12151 3.89753 13.23238 -0.013129 0.013337 0.029638
5.23310 0.96524 16.64708 -0.009126 0.020710 0.018060
1.51628 8.84783 13.23238 -0.013129 0.013337 0.029638
1.61078 7.83692 15.63152 -0.133252 0.025049 0.060441
6.22653 1.98495 13.95314 0.030792 0.009428 0.030837
5.21601 2.88662 15.63152 -0.133252 0.025049 0.060441
2.62130 6.93524 13.95314 0.030792 0.009428 0.030837
0.31360 7.07161 15.24117 0.012008 0.078614 0.071646
0.45757 2.31931 14.59228 -0.105141 -0.041048 0.009853
3.91883 2.12131 15.24117 0.012008 0.078614 0.071646
4.06280 7.26961 14.59228 -0.105141 -0.041048 0.009853
1.02086 1.18646 19.88098 -0.022053 0.037096 -0.024406
1.05320 6.93546 21.56862 0.009097 -0.040285 -0.034941
4.62610 6.13675 19.88098 -0.022053 0.037096 -0.024406
4.65844 1.98516 21.56862 0.009097 -0.040285 -0.034941
1.98116 0.05171 20.47380 0.048172 -0.041729 0.020470
1.95679 8.16982 21.51384 -0.011135 -0.017857 0.004540
5.58640 5.00201 20.47380 0.048172 -0.041729 0.020470
5.56202 3.21952 21.51384 -0.011135 -0.017857 0.004540
0.82780 4.95742 20.46851 0.003104 0.010694 -0.007412
0.88006 3.23683 21.54326 -0.042190 -0.006346 -0.031528
4.43303 0.00712 20.46851 0.003104 0.010694 -0.007412
4.48529 8.18713 21.54326 -0.042190 -0.006346 -0.031528
1.80224 6.08373 19.83637 -0.006209 -0.010579 0.037655
1.75449 1.99414 21.70435 -0.019453 0.114142 0.039299
5.40747 1.13344 19.83637 -0.006209 -0.010579 0.037655
5.35973 6.94443 21.70435 -0.019453 0.114142 0.039299
2.66957 6.10755 23.06573 -0.120520 0.210597 -0.000103
2.41173 3.21199 18.87180 0.023203 0.011813 0.016017
6.27481 1.15725 23.06573 -0.120520 0.210597 -0.000103
6.01697 8.16229 18.87180 0.023203 0.011813 0.016017
6.32050 9.70432 23.82715 0.037414 -0.026545 -0.041895
0.41017 8.05207 18.86474 0.022050 -0.008080 0.010016
2.71527 4.75403 23.82715 0.037414 -0.026545 -0.041895
4.01540 3.10177 18.86474 0.022050 -0.008080 0.010016
-----------------------------------------------------------------------------------
total drift: -0.004602 0.000394 -0.000126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9051620814 eV
energy without entropy= -504.9051620814 energy(sigma->0) = -504.90516208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4669660E-01 (-0.1039238E+01)
number of electron 319.9999990 magnetization
augmentation part 24.2597635 magnetization
free energy = -0.499463540900E+03 energy without entropy= -0.499463540900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2090355E-01 (-0.3294636E-01)
number of electron 319.9999990 magnetization
augmentation part 24.2810281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
1.1447
free energy = -0.499484444446E+03 energy without entropy= -0.499484444446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5389547E-02 (-0.1984667E-02)
number of electron 319.9999990 magnetization
augmentation part 24.2659405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
0.9988 1.8752
free energy = -0.499479054899E+03 energy without entropy= -0.499479054899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.8338049E-03 (-0.5523770E-03)
number of electron 319.9999990 magnetization
augmentation part 24.2636429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.4774 0.9764 0.9764
free energy = -0.499478221094E+03 energy without entropy= -0.499478221094E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.5971967E-04 (-0.9205193E-04)
number of electron 319.9999990 magnetization
augmentation part 24.2649513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
2.4701 0.8884 1.1758 1.1758
free energy = -0.499478161374E+03 energy without entropy= -0.499478161374E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5300474E-04 (-0.1567659E-04)
number of electron 319.9999990 magnetization
augmentation part 24.2654192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.4464 1.9050 0.9208 0.9208 1.0316
free energy = -0.499478108369E+03 energy without entropy= -0.499478108369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1493045E-04 (-0.6070979E-05)
number of electron 319.9999990 magnetization
augmentation part 24.2659182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.3597 1.6428 1.2145 0.9736 1.0443 1.0443
free energy = -0.499478093439E+03 energy without entropy= -0.499478093439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5435897E-05 (-0.1644833E-05)
number of electron 319.9999990 magnetization
augmentation part 24.2659182 magnetization
free energy = -0.499478098875E+03 energy without entropy= -0.499478098875E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6453 2 -41.6453 3 -44.6203 4 -44.6203 5-100.0725
6 -96.3163 7-100.0725 8 -96.3163 9 -79.8139 10 -75.9307
11 -79.8139 12 -75.9307 13 -80.1297 14 -75.7300 15 -80.1297
16 -75.7300 17 -79.4418 18 -76.2504 19 -79.4418 20 -76.2504
21 -79.7885 22 -76.1998 23 -79.7885 24 -76.1998 25 -78.4900
26 -77.1321 27 -78.4900 28 -77.1321 29 -78.5394 30 -76.7510
31 -78.5394 32 -76.7510 33 -77.4919 34 -77.3550 35 -77.4919
36 -77.3550 37 -80.7195 38 -80.6452 39 -80.7195 40 -80.6452
41 -80.7027 42 -80.5838 43 -80.7027 44 -80.5838 45 -81.4931
46 -79.8679 47 -81.4931 48 -79.8679 49 -42.4961 50 -39.5022
51 -42.4961 52 -39.5022 53 -42.2027 54 -40.5157 55 -42.2027
56 -40.5157 57 -42.2210 58 -40.0034 59 -42.2210 60 -40.0034
61 -42.1779 62 -40.0146 63 -42.1779 64 -40.0146 65 -41.4955
66 -39.7414 67 -41.4955 68 -39.7414 69 -39.9279 70 -41.1982
71 -39.9279 72 -41.1982 73 -43.6438 74 -44.0749 75 -43.6438
76 -44.0749 77 -44.0667 78 -44.0131 79 -44.0667 80 -44.0131
81 -44.0685 82 -43.9866 83 -44.0685 84 -43.9866 85 -43.5504
86 -44.1748 87 -43.5504 88 -44.1748 89 -45.0741 90 -43.2858
91 -45.0741 92 -43.2858 93 -45.3836 94 -43.2009 95 -45.3836
96 -43.2009
E-fermi : -1.9174 XC(G=0): -4.2261 alpha+bet : -3.1374
Fermi energy: -1.9174324603
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5000 2.00000
2 -28.4817 2.00000
3 -26.1511 2.00000
4 -26.1358 2.00000
5 -25.6743 2.00000
6 -25.5776 2.00000
7 -25.4888 2.00000
8 -25.4080 2.00000
9 -25.3993 2.00000
10 -25.1584 2.00000
11 -25.0532 2.00000
12 -25.0021 2.00000
13 -24.6886 2.00000
14 -24.6661 2.00000
15 -24.6104 2.00000
16 -24.6054 2.00000
17 -24.3845 2.00000
18 -24.3446 2.00000
19 -24.3355 2.00000
20 -24.3342 2.00000
21 -24.0597 2.00000
22 -23.9655 2.00000
23 -23.3110 2.00000
24 -23.2859 2.00000
25 -23.2000 2.00000
26 -23.1981 2.00000
27 -22.2242 2.00000
28 -22.2207 2.00000
29 -21.9234 2.00000
30 -21.9233 2.00000
31 -21.7218 2.00000
32 -21.6191 2.00000
33 -21.4405 2.00000
34 -21.3325 2.00000
35 -20.6992 2.00000
36 -20.5933 2.00000
37 -20.5208 2.00000
38 -20.4842 2.00000
39 -20.2499 2.00000
40 -20.1955 2.00000
41 -14.8025 2.00000
42 -14.4369 2.00000
43 -13.9506 2.00000
44 -13.9115 2.00000
45 -13.8077 2.00000
46 -13.6987 2.00000
47 -13.4406 2.00000
48 -13.1321 2.00000
49 -12.8922 2.00000
50 -12.8119 2.00000
51 -12.8071 2.00000
52 -12.7817 2.00000
53 -12.5789 2.00000
54 -12.5513 2.00000
55 -11.9668 2.00000
56 -11.8153 2.00000
57 -11.7918 2.00000
58 -11.6531 2.00000
59 -11.6201 2.00000
60 -11.2265 2.00000
61 -11.1934 2.00000
62 -11.1828 2.00000
63 -11.1075 2.00000
64 -10.9647 2.00000
65 -10.8902 2.00000
66 -10.8706 2.00000
67 -10.7117 2.00000
68 -10.6500 2.00000
69 -10.5156 2.00000
70 -10.4695 2.00000
71 -10.3371 2.00000
72 -10.2718 2.00000
73 -10.2052 2.00000
74 -10.1605 2.00000
75 -10.1494 2.00000
76 -10.0098 2.00000
77 -9.9826 2.00000
78 -9.7417 2.00000
79 -9.7347 2.00000
80 -9.7103 2.00000
81 -9.6174 2.00000
82 -9.5901 2.00000
83 -9.5295 2.00000
84 -9.4289 2.00000
85 -9.2237 2.00000
86 -8.8818 2.00000
87 -8.8452 2.00000
88 -8.6084 2.00000
89 -8.4901 2.00000
90 -8.4707 2.00000
91 -8.4182 2.00000
92 -8.3616 2.00000
93 -8.3219 2.00000
94 -8.2936 2.00000
95 -8.2326 2.00000
96 -8.2293 2.00000
97 -8.1287 2.00000
98 -8.1126 2.00000
99 -8.0253 2.00000
100 -7.9723 2.00000
101 -7.9310 2.00000
102 -7.8965 2.00000
103 -7.8777 2.00000
104 -7.8622 2.00000
105 -7.8167 2.00000
106 -7.7948 2.00000
107 -7.7221 2.00000
108 -7.7165 2.00000
109 -7.6839 2.00000
110 -7.5359 2.00000
111 -7.5227 2.00000
112 -7.5198 2.00000
113 -7.4658 2.00000
114 -7.3789 2.00000
115 -7.3405 2.00000
116 -7.1480 2.00000
117 -7.0288 2.00000
118 -6.8936 2.00000
119 -6.8549 2.00000
120 -6.8289 2.00000
121 -6.6843 2.00000
122 -6.6560 2.00000
123 -6.6519 2.00000
124 -6.5823 2.00000
125 -6.3948 2.00000
126 -6.3766 2.00000
127 -6.2464 2.00000
128 -6.2395 2.00000
129 -6.2099 2.00000
130 -6.1873 2.00000
131 -6.0457 2.00000
132 -5.9897 2.00000
133 -5.4659 2.00000
134 -5.3969 2.00000
135 -5.3067 2.00000
136 -5.2318 2.00000
137 -5.1705 2.00000
138 -5.0792 2.00000
139 -4.9576 2.00000
140 -4.7640 2.00000
141 -4.6225 2.00000
142 -4.6061 2.00000
143 -4.4969 2.00000
144 -4.3845 2.00000
145 -4.3606 2.00000
146 -4.3523 2.00000
147 -4.1001 2.00000
148 -4.0898 2.00000
149 -4.0547 2.00000
150 -4.0344 2.00000
151 -3.9376 2.00000
152 -3.9052 2.00000
153 -3.6490 2.00000
154 -3.5595 2.00000
155 -2.6455 2.00000
156 -2.6111 2.00000
157 -2.5107 2.00000
158 -2.3967 2.00000
159 -2.2500 2.00000
160 -2.2459 2.00000
161 -1.3484 0.00000
162 -0.0942 0.00000
163 0.1427 0.00000
164 0.5745 0.00000
165 1.1501 0.00000
166 1.3532 0.00000
167 1.8147 0.00000
168 1.8363 0.00000
169 2.0088 0.00000
170 2.0591 0.00000
171 2.1720 0.00000
172 2.3750 0.00000
173 2.4789 0.00000
174 2.5001 0.00000
175 2.6519 0.00000
176 2.8236 0.00000
177 2.8942 0.00000
178 2.9305 0.00000
179 2.9622 0.00000
180 3.0447 0.00000
181 3.0910 0.00000
182 3.2402 0.00000
183 3.3183 0.00000
184 3.3795 0.00000
185 3.4507 0.00000
186 3.5169 0.00000
187 3.6942 0.00000
188 3.7832 0.00000
189 3.8140 0.00000
190 3.8154 0.00000
191 3.9312 0.00000
192 4.0166 0.00000
193 4.1113 0.00000
194 4.1359 0.00000
195 4.2459 0.00000
196 4.2602 0.00000
197 4.2616 0.00000
198 4.4815 0.00000
199 4.4899 0.00000
200 4.6420 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
pseudopotential strength for first ion, spin component: 1
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9.685 30.973 -0.001 0.009 -0.008 -0.003 0.019 -0.017
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total augmentation occupancy for first ion, spin component: 1
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0.027 -0.002 0.002 -0.011 0.112 -0.000 0.001 -0.012 -0.008 -0.004 0.007 -0.014 0.005
-0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001
0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001
-0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001
0.004 -0.000 0.000 -0.006 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.007
0.012 -0.001 -0.001 0.001 -0.004 0.000 -0.000 0.000 0.008 0.015 0.004 0.005 0.011
-0.008 0.000 -0.001 0.000 0.007 0.000 -0.000 -0.001 0.003 0.004 0.014 -0.005 0.009
-0.020 0.001 -0.005 0.016 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.005 0.043 -0.011
0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.007 0.011 0.009 -0.011 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288544
Edisp (eV): -5.39849
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80795.83127 81244.13624-87840.54351 -398.78051 308.30255 387.78658
Hartree 85571.15867 85897.11353-80025.62928 -240.86328 141.91357 231.12566
E(xc) -1470.70441 -1470.11198 -1473.41190 -0.76336 0.88485 1.13672
Local ************************163503.82635 616.28687 -411.01058 -590.06977
n-local -842.82848 -833.50619 -858.58710 -2.45581 -1.08682 1.09588
augment 207.51563 208.09506 219.55806 1.56610 -2.56298 -1.73426
Kinetic 6077.78911 6071.70765 6264.48668 26.00789 -35.43495 -30.16191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86809 -6.78223 -6.03784 0.13327 -0.04555 -0.04226
-------------------------------------------------------------------------------------
Total 3.45510 0.49701 -3.59989 1.13118 0.96009 -0.86336
in kB 2.98245 0.42902 -3.10744 0.97644 0.82875 -0.74526
external pressure = 0.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 -.639E+00 0.149E+03 -.394E+01 0.779E+00 -.150E+03 -.970E+00 -.141E+00 0.113E+01 -.675E-04 -.179E-03 -.392E-02
0.488E+01 -.639E+00 0.149E+03 -.394E+01 0.779E+00 -.150E+03 -.970E+00 -.141E+00 0.113E+01 -.674E-04 -.179E-03 -.392E-02
-.305E+01 0.101E+01 -.286E+03 0.287E+01 -.166E+01 0.285E+03 0.217E+00 0.654E+00 0.107E+01 -.233E-04 -.152E-05 -.466E-02
-.305E+01 0.101E+01 -.286E+03 0.287E+01 -.166E+01 0.285E+03 0.217E+00 0.654E+00 0.107E+01 -.233E-04 -.164E-05 -.466E-02
-.551E+01 -.257E+01 -.296E+03 0.458E+01 0.421E+01 0.290E+03 0.119E+01 -.164E+01 0.601E+01 -.328E-03 -.145E-03 -.120E-01
-.148E+01 0.610E+01 0.997E+03 0.302E+00 -.842E+01 -.100E+04 0.111E+01 0.239E+01 0.494E+01 -.685E-04 -.634E-04 -.153E-01
-.551E+01 -.257E+01 -.296E+03 0.458E+01 0.421E+01 0.290E+03 0.119E+01 -.164E+01 0.601E+01 -.328E-03 -.146E-03 -.120E-01
-.148E+01 0.610E+01 0.997E+03 0.302E+00 -.842E+01 -.100E+04 0.111E+01 0.239E+01 0.494E+01 -.684E-04 -.620E-04 -.153E-01
-.186E+03 0.115E+03 -.200E+03 0.221E+03 -.137E+03 0.192E+03 -.358E+02 0.221E+02 0.873E+01 -.105E-02 0.661E-03 -.119E-01
0.203E+03 -.128E+03 0.119E+04 -.236E+03 0.152E+03 -.122E+04 0.334E+02 -.241E+02 0.239E+02 0.231E-02 -.210E-02 -.162E-01
-.186E+03 0.115E+03 -.200E+03 0.221E+03 -.137E+03 0.192E+03 -.358E+02 0.221E+02 0.873E+01 -.105E-02 0.661E-03 -.119E-01
0.203E+03 -.128E+03 0.119E+04 -.236E+03 0.152E+03 -.122E+04 0.334E+02 -.241E+02 0.239E+02 0.232E-02 -.211E-02 -.162E-01
-.276E+01 -.809E+02 -.880E+03 0.333E+01 0.906E+02 0.910E+03 -.587E+00 -.970E+01 -.302E+02 0.213E-03 -.365E-03 -.148E-01
-.277E+02 0.239E+03 0.123E+04 0.333E+02 -.282E+03 -.126E+04 -.554E+01 0.432E+02 0.286E+02 -.433E-03 0.236E-02 -.155E-01
-.276E+01 -.809E+02 -.880E+03 0.333E+01 0.906E+02 0.910E+03 -.587E+00 -.970E+01 -.302E+02 0.210E-03 -.369E-03 -.148E-01
-.277E+02 0.239E+03 0.123E+04 0.333E+02 -.282E+03 -.126E+04 -.554E+01 0.432E+02 0.286E+02 -.432E-03 0.235E-02 -.155E-01
-.911E+01 -.212E+03 0.944E+01 0.106E+02 0.254E+03 -.382E+02 -.155E+01 -.423E+02 0.287E+02 -.913E-05 -.118E-03 -.973E-02
0.744E+02 0.946E+02 0.460E+03 -.820E+02 -.107E+03 -.430E+03 0.762E+01 0.129E+02 -.303E+02 0.113E-02 0.110E-02 -.161E-01
-.911E+01 -.212E+03 0.944E+01 0.106E+02 0.254E+03 -.382E+02 -.155E+01 -.423E+02 0.287E+02 -.909E-05 -.117E-03 -.973E-02
0.744E+02 0.946E+02 0.460E+03 -.820E+02 -.107E+03 -.430E+03 0.762E+01 0.129E+02 -.303E+02 0.112E-02 0.111E-02 -.161E-01
0.176E+03 0.140E+03 -.208E+03 -.211E+03 -.166E+03 0.198E+03 0.350E+02 0.260E+02 0.105E+02 0.698E-04 0.162E-03 -.121E-01
-.229E+03 -.111E+03 0.104E+04 0.262E+03 0.133E+03 -.104E+04 -.333E+02 -.215E+02 0.700E+01 -.263E-02 -.199E-02 -.177E-01
0.176E+03 0.140E+03 -.208E+03 -.211E+03 -.166E+03 0.198E+03 0.350E+02 0.260E+02 0.105E+02 0.684E-04 0.162E-03 -.121E-01
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-.920E+01 -.142E+02 0.194E+03 -.449E+01 0.465E+01 -.228E+03 0.138E+02 0.936E+01 0.344E+02 -.318E-03 -.487E-03 -.783E-02
0.276E+02 0.182E+02 0.620E+03 -.218E+02 -.259E+02 -.589E+03 -.586E+01 0.781E+01 -.308E+02 0.197E-03 -.964E-04 -.138E-01
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0.276E+02 0.182E+02 0.620E+03 -.218E+02 -.259E+02 -.589E+03 -.586E+01 0.781E+01 -.308E+02 0.198E-03 -.974E-04 -.138E-01
-.282E+02 0.489E+02 0.104E+03 0.601E+02 -.675E+02 -.829E+02 -.319E+02 0.185E+02 -.210E+02 0.105E-03 0.770E-03 -.771E-02
0.513E+02 -.535E+02 0.788E+03 -.780E+02 0.648E+02 -.781E+03 0.269E+02 -.110E+02 -.613E+01 0.675E-03 -.423E-03 -.149E-01
-.282E+02 0.489E+02 0.104E+03 0.601E+02 -.675E+02 -.829E+02 -.319E+02 0.185E+02 -.210E+02 0.104E-03 0.769E-03 -.771E-02
0.513E+02 -.535E+02 0.788E+03 -.780E+02 0.648E+02 -.781E+03 0.269E+02 -.110E+02 -.613E+01 0.676E-03 -.422E-03 -.149E-01
0.505E+02 -.319E+02 0.182E+03 -.730E+02 0.437E+02 -.154E+03 0.222E+02 -.117E+02 -.276E+02 0.328E-03 -.102E-02 -.896E-02
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0.505E+02 -.319E+02 0.182E+03 -.730E+02 0.437E+02 -.154E+03 0.222E+02 -.117E+02 -.276E+02 0.328E-03 -.102E-02 -.896E-02
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-.443E+00 -.313E+01 -.782E+03 -.167E+02 0.541E+01 0.810E+03 0.173E+02 -.230E+01 -.281E+02 0.165E-04 -.537E-03 -.148E-01
0.412E+02 -.212E+01 -.110E+04 -.609E+02 0.177E+02 0.113E+04 0.197E+02 -.158E+02 -.299E+02 0.762E-03 -.147E-02 -.124E-01
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0.412E+02 -.212E+01 -.110E+04 -.609E+02 0.177E+02 0.113E+04 0.197E+02 -.158E+02 -.299E+02 0.761E-03 -.147E-02 -.124E-01
0.766E+00 -.157E+01 -.765E+03 0.165E+02 0.437E+01 0.792E+03 -.173E+02 -.284E+01 -.268E+02 -.637E-03 0.642E-04 -.146E-01
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0.766E+00 -.157E+01 -.765E+03 0.165E+02 0.437E+01 0.792E+03 -.173E+02 -.284E+01 -.268E+02 -.640E-03 0.638E-04 -.146E-01
-.359E+02 0.992E+01 -.109E+04 0.567E+02 0.869E+01 0.112E+04 -.210E+02 -.182E+02 -.267E+02 -.965E-03 0.316E-03 -.131E-01
-.470E+02 -.875E+01 -.112E+04 0.818E+02 -.397E+00 0.110E+04 -.351E+02 0.999E+01 0.210E+02 -.791E-03 0.124E-02 -.673E-02
0.225E+01 -.621E+01 -.405E+03 -.612E+00 0.201E+02 0.431E+03 -.148E+01 -.139E+02 -.259E+02 0.519E-03 -.215E-03 -.133E-01
-.470E+02 -.875E+01 -.112E+04 0.818E+02 -.397E+00 0.110E+04 -.351E+02 0.999E+01 0.210E+02 -.790E-03 0.124E-02 -.673E-02
0.225E+01 -.621E+01 -.405E+03 -.612E+00 0.201E+02 0.431E+03 -.148E+01 -.139E+02 -.259E+02 0.518E-03 -.215E-03 -.133E-01
0.104E+02 -.583E+02 -.198E+02 -.124E+02 0.652E+02 0.244E+02 0.196E+01 -.684E+01 -.455E+01 -.668E-04 -.269E-04 -.152E-02
-.107E+00 0.148E+02 0.173E+03 0.212E+01 -.180E+02 -.177E+03 -.204E+01 0.316E+01 0.417E+01 0.160E-03 -.158E-03 -.287E-02
0.104E+02 -.583E+02 -.198E+02 -.124E+02 0.652E+02 0.244E+02 0.196E+01 -.684E+01 -.455E+01 -.669E-04 -.267E-04 -.152E-02
-.107E+00 0.148E+02 0.173E+03 0.212E+01 -.180E+02 -.177E+03 -.204E+01 0.316E+01 0.417E+01 0.160E-03 -.159E-03 -.287E-02
-.476E+02 0.258E+02 -.889E+01 0.535E+02 -.298E+02 0.125E+02 -.599E+01 0.408E+01 -.366E+01 -.287E-04 -.744E-04 -.151E-02
0.385E+02 -.213E+02 0.160E+03 -.433E+02 0.257E+02 -.164E+03 0.488E+01 -.447E+01 0.392E+01 -.157E-03 0.257E-03 -.283E-02
-.476E+02 0.258E+02 -.889E+01 0.535E+02 -.298E+02 0.125E+02 -.599E+01 0.408E+01 -.366E+01 -.288E-04 -.741E-04 -.151E-02
0.385E+02 -.213E+02 0.160E+03 -.433E+02 0.257E+02 -.164E+03 0.488E+01 -.447E+01 0.392E+01 -.157E-03 0.257E-03 -.283E-02
0.581E+02 0.394E+02 0.758E+02 -.639E+02 -.430E+02 -.802E+02 0.592E+01 0.363E+01 0.443E+01 0.473E-05 0.114E-03 -.157E-02
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0.581E+02 0.394E+02 0.758E+02 -.639E+02 -.430E+02 -.802E+02 0.592E+01 0.363E+01 0.443E+01 0.462E-05 0.114E-03 -.157E-02
-.362E+02 -.222E+02 0.111E+03 0.423E+02 0.258E+02 -.110E+03 -.621E+01 -.368E+01 -.100E+01 0.424E-03 0.179E-03 -.257E-02
0.208E+02 -.630E+02 0.124E+02 -.230E+02 0.708E+02 -.120E+02 0.221E+01 -.782E+01 -.456E+00 -.535E-04 0.122E-03 -.141E-02
-.136E+02 0.292E+02 0.193E+03 0.148E+02 -.353E+02 -.198E+03 -.118E+01 0.609E+01 0.444E+01 0.588E-04 -.275E-03 -.296E-02
0.208E+02 -.630E+02 0.124E+02 -.230E+02 0.708E+02 -.120E+02 0.221E+01 -.782E+01 -.456E+00 -.537E-04 0.122E-03 -.141E-02
-.136E+02 0.292E+02 0.193E+03 0.148E+02 -.353E+02 -.198E+03 -.118E+01 0.609E+01 0.444E+01 0.592E-04 -.275E-03 -.296E-02
-.720E+02 -.126E+02 0.666E+02 0.803E+02 0.131E+02 -.690E+02 -.788E+01 -.406E+00 0.236E+01 -.641E-04 -.895E-04 -.164E-02
-.576E+00 -.413E+01 0.156E+03 -.247E+01 0.468E+01 -.161E+03 0.309E+01 -.517E+00 0.446E+01 -.427E-03 0.340E-04 -.277E-02
-.720E+02 -.126E+02 0.666E+02 0.803E+02 0.131E+02 -.690E+02 -.788E+01 -.406E+00 0.236E+01 -.642E-04 -.896E-04 -.164E-02
-.576E+00 -.413E+01 0.156E+03 -.247E+01 0.468E+01 -.161E+03 0.309E+01 -.517E+00 0.446E+01 -.426E-03 0.343E-04 -.277E-02
0.273E+02 0.250E+02 0.777E+02 -.294E+02 -.289E+02 -.812E+02 0.207E+01 0.377E+01 0.343E+01 -.363E-04 -.370E-03 -.216E-02
-.620E+02 -.338E+02 0.112E+03 0.695E+02 0.378E+02 -.114E+03 -.718E+01 -.377E+01 0.177E+01 0.724E-04 0.730E-04 -.218E-02
0.273E+02 0.250E+02 0.777E+02 -.294E+02 -.289E+02 -.812E+02 0.207E+01 0.377E+01 0.343E+01 -.362E-04 -.370E-03 -.216E-02
-.620E+02 -.338E+02 0.112E+03 0.695E+02 0.378E+02 -.114E+03 -.718E+01 -.377E+01 0.177E+01 0.723E-04 0.730E-04 -.218E-02
0.215E+01 -.193E+02 -.448E+02 -.323E+01 0.234E+02 0.393E+02 0.109E+01 -.414E+01 0.554E+01 -.120E-03 0.153E-03 -.261E-02
0.198E+02 0.600E+02 -.143E+03 -.203E+02 -.668E+02 0.140E+03 0.554E+00 0.690E+01 0.284E+01 0.103E-03 -.283E-04 -.229E-02
0.215E+01 -.193E+02 -.448E+02 -.323E+01 0.234E+02 0.393E+02 0.109E+01 -.414E+01 0.554E+01 -.121E-03 0.153E-03 -.261E-02
0.198E+02 0.600E+02 -.143E+03 -.203E+02 -.668E+02 0.140E+03 0.554E+00 0.690E+01 0.284E+01 0.103E-03 -.286E-04 -.229E-02
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0.479E+02 0.155E+02 -.106E+03 -.540E+02 -.196E+02 0.105E+03 0.608E+01 0.411E+01 0.131E+01 -.948E-04 -.555E-04 -.246E-02
0.501E+02 -.173E+02 -.149E+03 -.563E+02 0.194E+02 0.146E+03 0.631E+01 -.224E+01 0.314E+01 -.340E-03 0.251E-03 -.246E-02
0.479E+02 0.155E+02 -.106E+03 -.540E+02 -.196E+02 0.105E+03 0.608E+01 0.411E+01 0.131E+01 -.954E-04 -.557E-04 -.246E-02
0.501E+02 -.173E+02 -.149E+03 -.563E+02 0.194E+02 0.146E+03 0.631E+01 -.224E+01 0.314E+01 -.341E-03 0.251E-03 -.246E-02
-.294E+01 -.152E+02 -.415E+02 0.411E+01 0.191E+02 0.358E+02 -.117E+01 -.390E+01 0.556E+01 -.222E-04 0.160E-03 -.255E-02
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-.294E+01 -.152E+02 -.415E+02 0.411E+01 0.191E+02 0.358E+02 -.117E+01 -.390E+01 0.556E+01 -.225E-04 0.160E-03 -.255E-02
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0.339E+02 -.702E+02 -.189E+03 -.371E+02 0.765E+02 0.189E+03 0.356E+01 -.699E+01 0.408E+00 -.953E-04 0.360E-04 -.102E-02
0.392E+02 0.108E+02 -.399E+01 -.460E+02 -.124E+02 -.219E+00 0.673E+01 0.155E+01 0.412E+01 -.297E-04 0.213E-04 -.215E-02
0.339E+02 -.702E+02 -.189E+03 -.371E+02 0.765E+02 0.189E+03 0.356E+01 -.699E+01 0.408E+00 -.956E-04 0.365E-04 -.102E-02
0.392E+02 0.108E+02 -.399E+01 -.460E+02 -.124E+02 -.219E+00 0.673E+01 0.155E+01 0.412E+01 -.299E-04 0.214E-04 -.215E-02
0.345E+02 0.410E+02 -.249E+03 -.381E+02 -.456E+02 0.256E+03 0.352E+01 0.451E+01 -.640E+01 -.825E-04 0.752E-05 0.124E-03
-.336E+02 0.191E+02 -.485E+01 0.398E+02 -.215E+02 0.793E+00 -.628E+01 0.241E+01 0.408E+01 0.175E-03 -.124E-03 -.220E-02
0.345E+02 0.410E+02 -.249E+03 -.381E+02 -.456E+02 0.256E+03 0.352E+01 0.451E+01 -.640E+01 -.823E-04 0.791E-05 0.123E-03
-.336E+02 0.191E+02 -.485E+01 0.398E+02 -.215E+02 0.793E+00 -.628E+01 0.241E+01 0.408E+01 0.175E-03 -.124E-03 -.220E-02
-----------------------------------------------------------------------------------------------
-.998E+00 0.928E+01 0.176E+03 0.107E-12 0.831E-12 0.152E-11 0.996E+00 -.928E+01 -.175E+03 -.403E-02 -.417E-02 -.680E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12072 9.69991 15.16658 -0.015770 0.003315 -0.013221
3.51549 4.74961 15.16658 -0.015770 0.003315 -0.013221
6.82629 9.15893 21.22282 0.027274 -0.004494 -0.013242
3.22105 4.20864 21.22282 0.027274 -0.004494 -0.013242
3.18131 8.19614 18.99946 0.261716 -0.006860 0.254358
4.03207 1.44058 12.77105 -0.053539 0.069903 0.380012
6.78655 3.24585 18.99946 0.261716 -0.006860 0.254358
0.42684 6.39088 12.77105 -0.053539 0.069903 0.380012
0.82083 2.44101 18.82012 -0.177812 0.085364 -0.015527
6.55039 7.25970 12.27201 0.158469 -0.176321 -0.016262
4.42607 7.39131 18.82012 -0.177812 0.085364 -0.015527
2.94515 2.30940 12.27201 0.158469 -0.176321 -0.016262
3.20542 8.69737 20.50035 -0.014719 -0.050404 -0.173273
4.21211 0.19027 12.05363 0.019498 0.029731 0.073306
6.81066 3.74708 20.50035 -0.014719 -0.050404 -0.173273
0.60688 5.14057 12.05363 0.019498 0.029731 0.073306
3.13811 9.38851 18.18373 -0.009775 -0.008124 -0.034051
3.67398 1.05411 14.25657 0.016653 0.045298 -0.331976
6.74335 4.43821 18.18373 -0.009775 -0.008124 -0.034051
0.06875 6.00440 14.25657 0.016653 0.045298 -0.331976
2.00598 7.31256 18.85090 -0.040048 -0.014142 -0.050037
5.31159 2.24770 12.85083 -0.189987 -0.127434 -0.079655
5.61121 2.36227 18.85090 -0.040048 -0.014142 -0.050037
1.70636 7.19800 12.85083 -0.189987 -0.127434 -0.079655
1.21196 0.61676 16.60290 0.094037 -0.146697 -0.008325
5.59632 8.66696 14.15420 -0.101810 0.108153 -0.221654
4.81720 5.56705 16.60290 0.094037 -0.146697 -0.008325
1.99108 3.71666 14.15420 -0.101810 0.108153 -0.221654
1.90782 4.97579 16.60411 -0.073075 0.015338 -0.048703
4.95149 4.69626 13.80050 0.146272 0.187976 0.098128
5.51306 0.02550 16.60411 -0.073075 0.015338 -0.048703
1.34625 9.64655 13.80050 0.146272 0.187976 0.098128
0.67080 7.79287 15.91857 -0.329204 0.125219 0.265775
6.82163 1.87470 14.81031 -0.318897 -0.200019 0.132385
4.27603 2.84257 15.91857 -0.329204 0.125219 0.265775
3.21639 6.82500 14.81031 -0.318897 -0.200019 0.132385
1.17047 0.59227 20.68377 0.095504 -0.038658 -0.111378
1.11911 7.85072 21.95849 -0.054696 -0.209867 -0.051312
4.77571 5.54257 20.68377 0.095504 -0.038658 -0.111378
4.72434 2.90043 21.95849 -0.054696 -0.209867 -0.051312
1.63827 5.50813 20.65548 -0.015259 -0.048145 0.079442
1.72901 2.94270 21.97880 -0.144483 0.440515 0.042445
5.24350 0.55783 20.65548 -0.015259 -0.048145 0.079442
5.33425 7.89299 21.97880 -0.144483 0.440515 0.042445
3.13348 5.24340 23.10153 -0.270647 0.848822 -0.208886
3.23094 3.40962 19.38099 0.161235 -0.001291 0.015032
6.73871 0.29311 23.10153 -0.270647 0.848822 -0.208886
6.83618 8.35991 19.38099 0.161235 -0.001291 0.015032
1.00012 1.39524 17.14217 -0.015089 0.091449 0.054089
5.98583 8.08140 13.38014 -0.013431 0.012404 0.086248
4.60536 6.34554 17.14217 -0.015089 0.091449 0.054089
2.38060 3.13111 13.38014 -0.013431 0.012404 0.086248
1.93127 0.13830 17.06641 -0.091759 0.058029 -0.044431
4.97116 9.25078 13.64573 0.153176 -0.105692 -0.008333
5.53650 5.08860 17.06641 -0.091759 0.058029 -0.044431
1.36592 4.30049 13.64573 0.153176 -0.105692 -0.008333
1.19164 4.55998 16.07908 0.045233 0.055078 -0.000323
5.81424 5.18783 13.93250 -0.138567 -0.073782 0.013827
4.79687 9.51027 16.07908 0.045233 0.055078 -0.000323
2.20900 0.23754 13.93250 -0.138567 -0.073782 0.013827
1.62742 5.91653 16.64795 0.007261 -0.041371 0.005288
5.12088 3.89818 13.23381 0.008557 -0.101181 -0.049020
5.23266 0.96623 16.64795 0.007261 -0.041371 0.005288
1.51565 8.84847 13.23381 0.008557 -0.101181 -0.049020
1.60435 7.83813 15.63444 0.345544 0.035996 -0.102997
6.22802 1.98540 13.95463 0.025709 0.029943 -0.006835
5.20959 2.88783 15.63444 0.345544 0.035996 -0.102997
2.62279 6.93570 13.95463 0.025709 0.029943 -0.006835
0.31418 7.07540 15.24463 -0.038813 -0.084985 -0.077199
0.45250 2.31733 14.59276 0.344717 0.200330 -0.118457
3.91941 2.12511 15.24463 -0.038813 -0.084985 -0.077199
4.05773 7.26763 14.59276 0.344717 0.200330 -0.118457
1.01980 1.18825 19.87980 -0.001394 -0.031328 0.084188
1.05364 6.93352 21.56693 0.013671 0.172050 0.064891
4.62503 6.13854 19.87980 -0.001394 -0.031328 0.084188
4.65888 1.98322 21.56693 0.013671 0.172050 0.064891
1.98349 0.04970 20.47478 -0.106936 0.057511 0.077918
1.95625 8.16896 21.51406 0.050456 0.028529 -0.017454
5.58872 5.00000 20.47478 -0.106936 0.057511 0.077918
5.56148 3.21866 21.51406 0.050456 0.028529 -0.017454
0.82795 4.95793 20.46815 -0.004730 0.004926 -0.007477
0.87802 3.23653 21.54174 0.111293 -0.066534 0.043130
4.43318 0.00764 20.46815 -0.004730 0.004926 -0.007477
4.48326 8.18682 21.54174 0.111293 -0.066534 0.043130
1.80194 6.08322 19.83819 0.004689 0.030878 -0.055659
1.75355 1.99964 21.70624 0.004718 -0.359035 -0.084887
5.40717 1.13293 19.83819 0.004689 0.030878 -0.055659
5.35879 6.94994 21.70624 0.004718 -0.359035 -0.084887
2.66376 6.11771 23.06572 0.353656 -0.666474 0.028593
2.41285 3.21256 18.87257 -0.087185 -0.017262 -0.057693
6.26899 1.16741 23.06572 0.353656 -0.666474 0.028593
6.01809 8.16286 18.87257 -0.087185 -0.017262 -0.057693
6.32231 9.70304 23.82513 -0.080033 -0.176133 0.160429
0.41123 8.05168 18.86523 -0.061681 0.019475 0.048785
2.71707 4.75275 23.82513 -0.080033 -0.176133 0.160429
4.01647 3.10138 18.86523 -0.061681 0.019475 0.048785
-----------------------------------------------------------------------------------
total drift: -0.006178 -0.001962 -0.006751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.8765886942 eV
energy without entropy= -504.8765886942 energy(sigma->0) = -504.87658869
d Force =-0.2770238E-01[-0.114E+00, 0.584E-01] d Energy =-0.2857339E-01 0.871E-03
d Force = 0.3632390E+02[ 0.359E+02, 0.368E+02] d Ewald = 0.3632237E+02 0.154E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.028573 1 .order 0.027702 -0.058352 0.113757
(g-gl).g = 0.584E-01 g.g = 0.584E-01 gl.gl = 0.000E+00
g(Force) = 0.584E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.33230 (harmonic = 0.33904) maximal distance =0.00439274
next E = -504.914825 (d E = -0.00966)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3415690E-01 (-0.4632263E+00)
number of electron 319.9999993 magnetization
augmentation part 24.2905556 magnetization
free energy = -0.499512250343E+03 energy without entropy= -0.499512250343E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9136675E-02 (-0.1425437E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2776062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
1.2348
free energy = -0.499521387019E+03 energy without entropy= -0.499521387019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2337267E-02 (-0.9376892E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2860265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
1.0051 1.8721
free energy = -0.499519049751E+03 energy without entropy= -0.499519049751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2531026E-03 (-0.2299375E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2869109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
2.3164 0.9923 0.9923
free energy = -0.499518796649E+03 energy without entropy= -0.499518796649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2225663E-04 (-0.2970834E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2861832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.3456 0.9251 1.2241 1.2241
free energy = -0.499518774392E+03 energy without entropy= -0.499518774392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1564599E-04 (-0.5245331E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2857970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
2.1537 2.1537 0.9492 0.9492 0.9722
free energy = -0.499518758746E+03 energy without entropy= -0.499518758746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6903610E-05 (-0.1463196E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2857970 magnetization
free energy = -0.499518751842E+03 energy without entropy= -0.499518751842E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6479 2 -41.6479 3 -44.6449 4 -44.6449 5-100.0615
6 -96.2759 7-100.0615 8 -96.2759 9 -79.8140 10 -75.8789
11 -79.8140 12 -75.8789 13 -80.1739 14 -75.6519 15 -80.1739
16 -75.6519 17 -79.4125 18 -76.2937 19 -79.4125 20 -76.2937
21 -79.7430 22 -76.1697 23 -79.7430 24 -76.1697 25 -78.4896
26 -77.1567 27 -78.4896 28 -77.1567 29 -78.5492 30 -76.7563
31 -78.5492 32 -76.7563 33 -77.4826 34 -77.3596 35 -77.4826
36 -77.3596 37 -80.7685 38 -80.6706 39 -80.7685 40 -80.6706
41 -80.7060 42 -80.6151 43 -80.7060 44 -80.6151 45 -81.5261
46 -79.8727 47 -81.5261 48 -79.8727 49 -42.4756 50 -39.5295
51 -42.4756 52 -39.5295 53 -42.2210 54 -40.5808 55 -42.2210
56 -40.5808 57 -42.2528 58 -40.0677 59 -42.2528 60 -40.0677
61 -42.1948 62 -39.9802 63 -42.1948 64 -39.9802 65 -41.3923
66 -39.7175 67 -41.3923 68 -39.7175 69 -39.8921 70 -41.1087
71 -39.8921 72 -41.1087 73 -43.7022 74 -44.1393 75 -43.7022
76 -44.1393 77 -44.1518 78 -44.0356 79 -44.1518 80 -44.0356
81 -44.0897 82 -44.0606 83 -44.0897 84 -44.0606 85 -43.5111
86 -44.1154 87 -43.5111 88 -44.1154 89 -45.2676 90 -43.2674
91 -45.2676 92 -43.2674 93 -45.3710 94 -43.2095 95 -45.3710
96 -43.2095
E-fermi : -1.9266 XC(G=0): -4.2251 alpha+bet : -3.1374
Fermi energy: -1.9266079152
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5283 2.00000
2 -28.5100 2.00000
3 -26.2286 2.00000
4 -26.2153 2.00000
5 -25.7038 2.00000
6 -25.6042 2.00000
7 -25.5192 2.00000
8 -25.4362 2.00000
9 -25.4274 2.00000
10 -25.1869 2.00000
11 -25.0768 2.00000
12 -25.0263 2.00000
13 -24.7408 2.00000
14 -24.7188 2.00000
15 -24.6074 2.00000
16 -24.5986 2.00000
17 -24.3701 2.00000
18 -24.3497 2.00000
19 -24.3335 2.00000
20 -24.3149 2.00000
21 -24.1274 2.00000
22 -24.0338 2.00000
23 -23.3241 2.00000
24 -23.3017 2.00000
25 -23.2051 2.00000
26 -23.2046 2.00000
27 -22.1663 2.00000
28 -22.1649 2.00000
29 -21.8832 2.00000
30 -21.8815 2.00000
31 -21.7580 2.00000
32 -21.6635 2.00000
33 -21.4534 2.00000
34 -21.3400 2.00000
35 -20.6719 2.00000
36 -20.5640 2.00000
37 -20.5230 2.00000
38 -20.4844 2.00000
39 -20.3308 2.00000
40 -20.2824 2.00000
41 -14.8049 2.00000
42 -14.4338 2.00000
43 -14.0331 2.00000
44 -14.0016 2.00000
45 -13.8317 2.00000
46 -13.7242 2.00000
47 -13.4713 2.00000
48 -13.1614 2.00000
49 -12.9188 2.00000
50 -12.8210 2.00000
51 -12.8142 2.00000
52 -12.7796 2.00000
53 -12.5935 2.00000
54 -12.5685 2.00000
55 -11.9839 2.00000
56 -11.8249 2.00000
57 -11.8016 2.00000
58 -11.6587 2.00000
59 -11.6176 2.00000
60 -11.2398 2.00000
61 -11.2183 2.00000
62 -11.1957 2.00000
63 -11.0998 2.00000
64 -10.9632 2.00000
65 -10.8595 2.00000
66 -10.8591 2.00000
67 -10.7251 2.00000
68 -10.6475 2.00000
69 -10.5413 2.00000
70 -10.4946 2.00000
71 -10.3471 2.00000
72 -10.2845 2.00000
73 -10.2223 2.00000
74 -10.1163 2.00000
75 -10.1141 2.00000
76 -10.0318 2.00000
77 -10.0096 2.00000
78 -9.7541 2.00000
79 -9.7277 2.00000
80 -9.7212 2.00000
81 -9.6410 2.00000
82 -9.6070 2.00000
83 -9.5423 2.00000
84 -9.4287 2.00000
85 -9.1991 2.00000
86 -8.8510 2.00000
87 -8.8412 2.00000
88 -8.6272 2.00000
89 -8.5058 2.00000
90 -8.4790 2.00000
91 -8.4437 2.00000
92 -8.3627 2.00000
93 -8.3458 2.00000
94 -8.3236 2.00000
95 -8.2503 2.00000
96 -8.2474 2.00000
97 -8.1397 2.00000
98 -8.0962 2.00000
99 -8.0465 2.00000
100 -7.9746 2.00000
101 -7.9411 2.00000
102 -7.9111 2.00000
103 -7.8938 2.00000
104 -7.8723 2.00000
105 -7.8300 2.00000
106 -7.8127 2.00000
107 -7.7337 2.00000
108 -7.7315 2.00000
109 -7.6983 2.00000
110 -7.5475 2.00000
111 -7.5407 2.00000
112 -7.5249 2.00000
113 -7.4907 2.00000
114 -7.3692 2.00000
115 -7.3428 2.00000
116 -7.1370 2.00000
117 -7.0127 2.00000
118 -6.8996 2.00000
119 -6.8605 2.00000
120 -6.8236 2.00000
121 -6.6914 2.00000
122 -6.6552 2.00000
123 -6.6537 2.00000
124 -6.5785 2.00000
125 -6.3933 2.00000
126 -6.3708 2.00000
127 -6.2435 2.00000
128 -6.2334 2.00000
129 -6.2123 2.00000
130 -6.1755 2.00000
131 -6.0269 2.00000
132 -5.9667 2.00000
133 -5.4671 2.00000
134 -5.4003 2.00000
135 -5.3087 2.00000
136 -5.2340 2.00000
137 -5.1611 2.00000
138 -5.0681 2.00000
139 -4.9639 2.00000
140 -4.7699 2.00000
141 -4.6330 2.00000
142 -4.6143 2.00000
143 -4.5170 2.00000
144 -4.3977 2.00000
145 -4.3865 2.00000
146 -4.3660 2.00000
147 -4.0908 2.00000
148 -4.0766 2.00000
149 -4.0495 2.00000
150 -4.0209 2.00000
151 -3.9320 2.00000
152 -3.9073 2.00000
153 -3.6493 2.00000
154 -3.5623 2.00000
155 -2.6270 2.00000
156 -2.5911 2.00000
157 -2.4710 2.00000
158 -2.3641 2.00000
159 -2.1985 2.00000
160 -2.1945 2.00000
161 -1.3607 0.00000
162 -0.0969 0.00000
163 0.1300 0.00000
164 0.5545 0.00000
165 1.1249 0.00000
166 1.3522 0.00000
167 1.8112 0.00000
168 1.8659 0.00000
169 1.9987 0.00000
170 2.0608 0.00000
171 2.1423 0.00000
172 2.3867 0.00000
173 2.5159 0.00000
174 2.5307 0.00000
175 2.6859 0.00000
176 2.8323 0.00000
177 2.9265 0.00000
178 2.9453 0.00000
179 2.9715 0.00000
180 3.0543 0.00000
181 3.1017 0.00000
182 3.2251 0.00000
183 3.3183 0.00000
184 3.3675 0.00000
185 3.4467 0.00000
186 3.5148 0.00000
187 3.6909 0.00000
188 3.7423 0.00000
189 3.8047 0.00000
190 3.8387 0.00000
191 3.9217 0.00000
192 4.0248 0.00000
193 4.1081 0.00000
194 4.1565 0.00000
195 4.2329 0.00000
196 4.2493 0.00000
197 4.2751 0.00000
198 4.4624 0.00000
199 4.4889 0.00000
200 4.6197 0.00000
201 4.8045 0.00000
202 5.0407 0.00000
203 5.1031 0.00000
204 5.1503 0.00000
205 5.1582 0.00000
206 5.1875 0.00000
207 5.2298 0.00000
208 5.3164 0.00000
209 5.4007 0.00000
210 5.4157 0.00000
211 5.4270 0.00000
212 5.4994 0.00000
213 5.5098 0.00000
214 5.5812 0.00000
215 5.6371 0.00000
216 5.6653 0.00000
217 5.6994 0.00000
218 5.7661 0.00000
219 5.7981 0.00000
220 5.8388 0.00000
221 5.8490 0.00000
222 5.9256 0.00000
223 5.9825 0.00000
224 6.0128 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5217 2.00000
2 -28.5125 2.00000
3 -26.2246 2.00000
4 -26.2179 2.00000
5 -25.6858 2.00000
6 -25.6392 2.00000
7 -25.4942 2.00000
8 -25.4549 2.00000
9 -25.3767 2.00000
10 -25.2579 2.00000
11 -25.0690 2.00000
12 -25.0443 2.00000
13 -24.7345 2.00000
14 -24.7235 2.00000
15 -24.6502 2.00000
16 -24.6399 2.00000
17 -24.4431 2.00000
18 -24.4254 2.00000
19 -24.2016 2.00000
20 -24.1734 2.00000
21 -24.1078 2.00000
22 -24.0369 2.00000
23 -23.3206 2.00000
24 -23.3095 2.00000
25 -23.2041 2.00000
26 -23.2037 2.00000
27 -22.1609 2.00000
28 -22.1608 2.00000
29 -21.9321 2.00000
30 -21.9259 2.00000
31 -21.7017 2.00000
32 -21.6553 2.00000
33 -21.4095 2.00000
34 -21.3559 2.00000
35 -20.6425 2.00000
36 -20.5850 2.00000
37 -20.5215 2.00000
38 -20.5052 2.00000
39 -20.3183 2.00000
40 -20.2942 2.00000
41 -14.7750 2.00000
42 -14.6060 2.00000
43 -14.0269 2.00000
44 -14.0092 2.00000
45 -13.8390 2.00000
46 -13.7725 2.00000
47 -13.3357 2.00000
48 -13.2312 2.00000
49 -13.0637 2.00000
50 -13.0569 2.00000
51 -12.7850 2.00000
52 -12.7572 2.00000
53 -12.5414 2.00000
54 -12.4872 2.00000
55 -11.9244 2.00000
56 -11.9065 2.00000
57 -11.5901 2.00000
58 -11.5110 2.00000
59 -11.5081 2.00000
60 -11.2590 2.00000
61 -11.2153 2.00000
62 -11.1988 2.00000
63 -11.0331 2.00000
64 -10.9476 2.00000
65 -10.9027 2.00000
66 -10.8825 2.00000
67 -10.7508 2.00000
68 -10.6294 2.00000
69 -10.4964 2.00000
70 -10.4666 2.00000
71 -10.2686 2.00000
72 -10.2279 2.00000
73 -10.1240 2.00000
74 -10.0979 2.00000
75 -10.0959 2.00000
76 -10.0725 2.00000
77 -10.0547 2.00000
78 -9.9654 2.00000
79 -9.6990 2.00000
80 -9.6935 2.00000
81 -9.6192 2.00000
82 -9.5868 2.00000
83 -9.4964 2.00000
84 -9.4326 2.00000
85 -9.1566 2.00000
86 -8.9541 2.00000
87 -8.7991 2.00000
88 -8.6693 2.00000
89 -8.5681 2.00000
90 -8.5267 2.00000
91 -8.3493 2.00000
92 -8.3439 2.00000
93 -8.3146 2.00000
94 -8.2903 2.00000
95 -8.2442 2.00000
96 -8.2278 2.00000
97 -8.1803 2.00000
98 -8.0870 2.00000
99 -8.0397 2.00000
100 -8.0052 2.00000
101 -7.9965 2.00000
102 -7.9668 2.00000
103 -7.9638 2.00000
104 -7.9381 2.00000
105 -7.8369 2.00000
106 -7.7811 2.00000
107 -7.7427 2.00000
108 -7.6756 2.00000
109 -7.6296 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288510
Edisp (eV): -5.39609
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80800.71583 81252.29793-87829.43243 -404.86633 306.93928 385.88755
Hartree 85578.31300 85905.47095-80019.82301 -241.73097 141.74331 231.03830
E(xc) -1471.08371 -1470.47980 -1473.75119 -0.76133 0.88739 1.11808
Local ************************163487.15599 621.45868 -409.82208 -587.76003
n-local -843.22478 -834.09110 -858.41793 -2.30874 -1.01023 0.92297
augment 207.73052 208.23460 219.72872 1.59680 -2.55717 -1.74717
Kinetic 6080.66691 6073.82749 6265.17629 26.10752 -35.42504 -29.74113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.87128 -6.79006 -6.03942 0.13636 -0.04565 -0.04188
-------------------------------------------------------------------------------------
Total 4.74660 1.88061 -2.66433 -0.36801 0.70980 -0.32330
in kB 4.09728 1.62335 -2.29986 -0.31766 0.61270 -0.27907
external pressure = 1.14 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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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-----------------------------------------------------------------------------------------------
-.104E+01 0.846E+01 0.173E+03 -.128E-12 0.504E-12 -.218E-11 0.103E+01 -.846E+01 -.174E+03 0.973E-02 0.212E-02 0.491E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12017 9.70053 15.16742 0.006115 -0.011530 -0.019698
3.51494 4.75023 15.16742 0.006115 -0.011530 -0.019698
6.82473 9.15897 21.22449 0.041366 -0.002330 -0.036364
3.21949 4.20868 21.22449 0.041366 -0.002330 -0.036364
3.18344 8.19850 19.00399 0.044028 -0.050480 -0.002058
4.03085 1.44098 12.77577 0.005975 0.014914 0.040231
6.78868 3.24820 19.00399 0.044028 -0.050480 -0.002058
0.42562 6.39127 12.77577 0.005975 0.014914 0.040231
0.81620 2.44215 18.82007 0.035436 0.005839 -0.005502
6.55470 7.25778 12.27379 -0.034540 -0.020933 -0.043104
4.42144 7.39244 18.82007 0.035436 0.005839 -0.005502
2.94946 2.30749 12.27379 -0.034540 -0.020933 -0.043104
3.20575 8.69584 20.49706 -0.011764 0.013373 0.004390
4.21053 0.19617 12.05282 0.039035 -0.111862 0.040209
6.81099 3.74555 20.49706 -0.011764 0.013373 0.004390
0.60530 5.14646 12.05282 0.039035 -0.111862 0.040209
3.13761 9.38739 18.18293 0.006929 0.020923 0.003673
3.67569 1.05452 14.24774 -0.027484 0.008905 0.061822
6.74284 4.43709 18.18293 0.006929 0.020923 0.003673
0.07046 6.00481 14.24774 -0.027484 0.008905 0.061822
2.00860 7.31315 18.84990 -0.067138 -0.016430 0.002629
5.30735 2.24533 12.84853 0.021904 0.004927 0.019050
5.61383 2.36285 18.84990 -0.067138 -0.016430 0.002629
1.70211 7.19563 12.84853 0.021904 0.004927 0.019050
1.21303 0.61570 16.60291 0.009284 -0.026838 -0.003086
5.59585 8.66636 14.15316 -0.024894 0.048596 -0.054738
4.81827 5.56600 16.60291 0.009284 -0.026838 -0.003086
1.99062 3.71606 14.15316 -0.024894 0.048596 -0.054738
1.90738 4.97582 16.60440 -0.015169 0.004426 -0.022791
4.95340 4.69894 13.80061 0.010801 0.007227 0.028984
5.51261 0.02553 16.60440 -0.015169 0.004426 -0.022791
1.34816 9.64923 13.80061 0.010801 0.007227 0.028984
0.66805 7.79522 15.92147 -0.048357 -0.007961 0.025054
6.81889 1.87148 14.81322 -0.045279 0.002643 -0.019202
4.27328 2.84492 15.92147 -0.048357 -0.007961 0.025054
3.21365 6.82178 14.81322 -0.045279 0.002643 -0.019202
1.17192 0.59161 20.68179 0.002086 0.000699 0.002167
1.11925 7.84831 21.95759 -0.021122 -0.020305 -0.000056
4.77716 5.54191 20.68179 0.002086 0.000699 0.002167
4.72448 2.89801 21.95759 -0.021122 -0.020305 -0.000056
1.63791 5.50691 20.65713 0.002458 0.010045 -0.010424
1.72811 2.94699 21.97862 -0.030299 0.053232 0.014645
5.24315 0.55661 20.65713 0.002458 0.010045 -0.010424
5.33334 7.89729 21.97862 -0.030299 0.053232 0.014645
3.13038 5.24956 23.10075 -0.034109 0.169697 -0.054429
3.23211 3.40990 19.38131 0.029052 -0.006729 -0.003650
6.73562 0.29926 23.10075 -0.034109 0.169697 -0.054429
6.83735 8.36019 19.38131 0.029052 -0.006729 -0.003650
0.99970 1.39557 17.14264 0.003759 0.023371 0.008612
5.98490 8.08323 13.38111 0.013886 -0.032596 0.010585
4.60493 6.34587 17.14264 0.003759 0.023371 0.008612
2.37967 3.13293 13.38111 0.013886 -0.032596 0.010585
1.93115 0.13865 17.06566 -0.028008 0.012046 0.001065
4.97165 9.24920 13.65140 0.041815 -0.003504 -0.118946
5.53638 5.08894 17.06566 -0.028008 0.012046 0.001065
1.36642 4.29891 13.65140 0.041815 -0.003504 -0.118946
1.19269 4.55977 16.08039 -0.006753 0.022633 -0.026729
5.81282 5.18691 13.93179 -0.018236 -0.006215 0.019353
4.79793 9.51007 16.08039 -0.006753 0.022633 -0.026729
2.20758 0.23661 13.93179 -0.018236 -0.006215 0.019353
1.62772 5.91586 16.64737 -0.003645 0.000040 0.014286
5.12130 3.89775 13.23285 -0.006027 -0.023816 0.004608
5.23295 0.96557 16.64737 -0.003645 0.000040 0.014286
1.51607 8.84804 13.23285 -0.006027 -0.023816 0.004608
1.60864 7.83732 15.63249 0.020582 0.028033 0.007818
6.22703 1.98510 13.95364 0.030624 0.016054 0.020553
5.21388 2.88703 15.63249 0.020582 0.028033 0.007818
2.62179 6.93540 13.95364 0.030624 0.016054 0.020553
0.31379 7.07287 15.24232 -0.003774 0.026218 0.024321
0.45588 2.31866 14.59244 0.039159 0.036611 -0.031300
3.91903 2.12257 15.24232 -0.003774 0.026218 0.024321
4.06112 7.26895 14.59244 0.039159 0.036611 -0.031300
1.02051 1.18705 19.88059 -0.014774 0.013389 0.013004
1.05335 6.93481 21.56806 0.010712 0.031726 -0.000659
4.62574 6.13735 19.88059 -0.014774 0.013389 0.013004
4.65858 1.98452 21.56806 0.010712 0.031726 -0.000659
1.98193 0.05105 20.47412 -0.004501 -0.007947 0.040097
1.95661 8.16953 21.51391 0.008799 -0.002666 -0.001968
5.58717 5.00134 20.47412 -0.004501 -0.007947 0.040097
5.56184 3.21924 21.51391 0.008799 -0.002666 -0.001968
0.82785 4.95759 20.46839 0.000754 0.008975 -0.007077
0.87938 3.23673 21.54275 0.010465 -0.026832 -0.005305
4.43308 0.00729 20.46839 0.000754 0.008975 -0.007077
4.48462 8.18703 21.54275 0.010465 -0.026832 -0.005305
1.80214 6.08356 19.83697 -0.003066 0.001816 0.008537
1.75418 1.99597 21.70498 -0.011430 -0.037789 0.000248
5.40737 1.13327 19.83697 -0.003066 0.001816 0.008537
5.35941 6.94626 21.70498 -0.011430 -0.037789 0.000248
2.66764 6.11092 23.06573 0.045587 -0.096541 0.010370
2.41210 3.21218 18.87205 -0.012937 0.002134 -0.007750
6.27288 1.16063 23.06573 0.045587 -0.096541 0.010370
6.01734 8.16248 18.87205 -0.012937 0.002134 -0.007750
6.32110 9.70390 23.82648 -0.001193 -0.076370 0.024984
0.41052 8.05194 18.86490 -0.006112 0.001186 0.023536
2.71587 4.75360 23.82648 -0.001193 -0.076370 0.024984
4.01576 3.10164 18.86490 -0.006112 0.001186 0.023536
-----------------------------------------------------------------------------------
total drift: -0.005201 0.000510 -0.003087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9148432406 eV
energy without entropy= -504.9148432406 energy(sigma->0) = -504.91484324
d Force = 0.3800791E-01[ 0.609E-04, 0.760E-01] d Energy = 0.3825455E-01-0.247E-03
d Force =-0.2415777E+02[-0.243E+02,-0.240E+02] d Ewald =-0.2415732E+02-0.450E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4108731E-02 (-0.2248488E+00)
number of electron 319.9999993 magnetization
augmentation part 24.2688675 magnetization
free energy = -0.499514650015E+03 energy without entropy= -0.499514650015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4241172E-02 (-0.6170725E-02)
number of electron 319.9999993 magnetization
augmentation part 24.2793821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
1.1397
free energy = -0.499518891187E+03 energy without entropy= -0.499518891187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8752316E-03 (-0.3083194E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2729783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
0.9873 1.8935
free energy = -0.499518015956E+03 energy without entropy= -0.499518015956E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4742219E-04 (-0.1177516E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2712525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.3069 0.9484 0.9484
free energy = -0.499517968533E+03 energy without entropy= -0.499517968533E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1091976E-06 (-0.1363116E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2721452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.5884 1.0951 1.0951 0.8602
free energy = -0.499517968424E+03 energy without entropy= -0.499517968424E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1797322E-05 (-0.2758313E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2721452 magnetization
free energy = -0.499517970222E+03 energy without entropy= -0.499517970222E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6481 2 -41.6481 3 -44.6394 4 -44.6394 5-100.0712
6 -96.2938 7-100.0712 8 -96.2938 9 -79.8515 10 -75.9020
11 -79.8515 12 -75.9020 13 -80.1581 14 -75.6607 15 -80.1581
16 -75.6607 17 -79.4067 18 -76.2794 19 -79.4067 20 -76.2794
21 -79.7515 22 -76.1898 23 -79.7515 24 -76.1898 25 -78.4931
26 -77.1452 27 -78.4931 28 -77.1452 29 -78.5421 30 -76.7580
31 -78.5421 32 -76.7580 33 -77.4852 34 -77.3637 35 -77.4852
36 -77.3637 37 -80.7649 38 -80.6633 39 -80.7649 40 -80.6633
41 -80.6956 42 -80.6035 43 -80.6956 44 -80.6035 45 -81.5155
46 -79.8748 47 -81.5155 48 -79.8748 49 -42.4645 50 -39.5174
51 -42.4645 52 -39.5174 53 -42.2368 54 -40.5643 55 -42.2368
56 -40.5643 57 -42.2433 58 -40.0630 59 -42.2433 60 -40.0630
61 -42.1888 62 -39.9787 63 -42.1888 64 -39.9787 65 -41.3911
66 -39.7566 67 -41.3911 68 -39.7566 69 -39.9151 70 -41.0966
71 -39.9151 72 -41.0966 73 -43.6988 74 -44.1400 75 -43.6988
76 -44.1400 77 -44.1342 78 -44.0154 79 -44.1342 80 -44.0154
81 -44.0754 82 -44.0564 83 -44.0754 84 -44.0564 85 -43.5235
86 -44.0928 87 -43.5235 88 -44.0928 89 -45.3374 90 -43.2650
91 -45.3374 92 -43.2650 93 -45.2913 94 -43.2269 95 -45.2913
96 -43.2269
E-fermi : -1.9400 XC(G=0): -4.2193 alpha+bet : -3.1374
Fermi energy: -1.9400418456
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.4864 2.00000
3 -26.2191 2.00000
4 -26.2057 2.00000
5 -25.6947 2.00000
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55 -11.9790 2.00000
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60 -11.2345 2.00000
61 -11.2041 2.00000
62 -11.1920 2.00000
63 -11.1062 2.00000
64 -10.9629 2.00000
65 -10.8799 2.00000
66 -10.8682 2.00000
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99 -8.0391 2.00000
100 -7.9719 2.00000
101 -7.9384 2.00000
102 -7.9037 2.00000
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135 -5.3094 2.00000
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138 -5.0710 2.00000
139 -4.9625 2.00000
140 -4.7687 2.00000
141 -4.6268 2.00000
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145 -4.3737 2.00000
146 -4.3572 2.00000
147 -4.0850 2.00000
148 -4.0756 2.00000
149 -4.0426 2.00000
150 -4.0183 2.00000
151 -3.9268 2.00000
152 -3.8974 2.00000
153 -3.6505 2.00000
154 -3.5630 2.00000
155 -2.6350 2.00000
156 -2.5989 2.00000
157 -2.4762 2.00000
158 -2.3687 2.00000
159 -2.2121 2.00000
160 -2.2088 2.00000
161 -1.3543 0.00000
162 -0.0924 0.00000
163 0.1183 0.00000
164 0.5586 0.00000
165 1.1224 0.00000
166 1.3346 0.00000
167 1.8020 0.00000
168 1.8791 0.00000
169 1.9968 0.00000
170 2.0541 0.00000
171 2.1457 0.00000
172 2.3327 0.00000
173 2.4867 0.00000
174 2.5035 0.00000
175 2.6604 0.00000
176 2.8242 0.00000
177 2.8993 0.00000
178 2.9439 0.00000
179 2.9634 0.00000
180 3.0406 0.00000
181 3.0893 0.00000
182 3.2168 0.00000
183 3.3095 0.00000
184 3.3430 0.00000
185 3.4424 0.00000
186 3.4990 0.00000
187 3.6782 0.00000
188 3.7474 0.00000
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190 3.7887 0.00000
191 3.9249 0.00000
192 4.0138 0.00000
193 4.1247 0.00000
194 4.1279 0.00000
195 4.2177 0.00000
196 4.2370 0.00000
197 4.2520 0.00000
198 4.4620 0.00000
199 4.4903 0.00000
200 4.6274 0.00000
201 4.8031 0.00000
202 5.0569 0.00000
203 5.0623 0.00000
204 5.1291 0.00000
205 5.1474 0.00000
206 5.1515 0.00000
207 5.2253 0.00000
208 5.3005 0.00000
209 5.3916 0.00000
210 5.4295 0.00000
211 5.4423 0.00000
212 5.4925 0.00000
213 5.5240 0.00000
214 5.5763 0.00000
215 5.6300 0.00000
216 5.6603 0.00000
217 5.7032 0.00000
218 5.7586 0.00000
219 5.7974 0.00000
220 5.8285 0.00000
221 5.8400 0.00000
222 5.9270 0.00000
223 6.0031 0.00000
224 6.0237 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -28.4889 2.00000
3 -26.2151 2.00000
4 -26.2084 2.00000
5 -25.6775 2.00000
6 -25.6321 2.00000
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14 -24.6772 2.00000
15 -24.6593 2.00000
16 -24.6477 2.00000
17 -24.4314 2.00000
18 -24.4155 2.00000
19 -24.1987 2.00000
20 -24.1794 2.00000
21 -24.0768 2.00000
22 -24.0139 2.00000
23 -23.3155 2.00000
24 -23.3039 2.00000
25 -23.2034 2.00000
26 -23.2032 2.00000
27 -22.1715 2.00000
28 -22.1711 2.00000
29 -21.9396 2.00000
30 -21.9343 2.00000
31 -21.6922 2.00000
32 -21.6446 2.00000
33 -21.4083 2.00000
34 -21.3550 2.00000
35 -20.6211 2.00000
36 -20.5609 2.00000
37 -20.5184 2.00000
38 -20.5021 2.00000
39 -20.2763 2.00000
40 -20.2545 2.00000
41 -14.7844 2.00000
42 -14.6177 2.00000
43 -14.0288 2.00000
44 -14.0109 2.00000
45 -13.8335 2.00000
46 -13.7670 2.00000
47 -13.3343 2.00000
48 -13.2333 2.00000
49 -13.0639 2.00000
50 -13.0510 2.00000
51 -12.7751 2.00000
52 -12.7524 2.00000
53 -12.5381 2.00000
54 -12.4829 2.00000
55 -11.9200 2.00000
56 -11.9038 2.00000
57 -11.5876 2.00000
58 -11.5069 2.00000
59 -11.5063 2.00000
60 -11.2614 2.00000
61 -11.2084 2.00000
62 -11.1884 2.00000
63 -11.0417 2.00000
64 -10.9558 2.00000
65 -10.9121 2.00000
66 -10.8901 2.00000
67 -10.7491 2.00000
68 -10.6288 2.00000
69 -10.4941 2.00000
70 -10.4583 2.00000
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95 -8.2391 2.00000
96 -8.2201 2.00000
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99 -8.0369 2.00000
100 -8.0010 2.00000
101 -7.9903 2.00000
102 -7.9662 2.00000
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148 -4.1152 2.00000
149 -4.0065 2.00000
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155 -2.6153 2.00000
156 -2.5990 2.00000
157 -2.4479 2.00000
158 -2.3942 2.00000
159 -2.2165 2.00000
160 -2.2152 2.00000
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164 0.6831 0.00000
165 0.8450 0.00000
166 1.3967 0.00000
167 1.5156 0.00000
168 1.7492 0.00000
169 1.8927 0.00000
170 2.0656 0.00000
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181 3.1496 0.00000
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188 3.5619 0.00000
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190 3.9431 0.00000
191 4.0044 0.00000
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200 4.6799 0.00000
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205 5.0592 0.00000
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207 5.1486 0.00000
208 5.2497 0.00000
209 5.2902 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -26.2122 2.00000
4 -26.2122 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288524
Edisp (eV): -5.39834
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80810.39606 81256.45065-87848.60816 -407.43551 303.98750 390.07737
Hartree 85583.99720 85909.93836-80034.25086 -242.60656 139.73487 232.16451
E(xc) -1470.83100 -1470.22519 -1473.51348 -0.76089 0.88388 1.13120
Local ************************163520.20633 624.36280 -404.86364 -592.07308
n-local -842.85454 -834.13738 -858.41827 -2.22684 -1.09323 0.80812
augment 207.60521 208.09973 219.64216 1.60148 -2.55943 -1.78041
Kinetic 6078.69891 6072.37549 6264.67619 26.05446 -35.32500 -30.14980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86715 -6.78734 -6.03615 0.13417 -0.04466 -0.04116
-------------------------------------------------------------------------------------
Total 3.97890 0.95369 -3.56359 -0.87689 0.72029 0.13675
in kB 3.43459 0.82323 -3.07610 -0.75693 0.62176 0.11805
external pressure = 0.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.208E+02 -.632E+02 0.124E+02 -.230E+02 0.710E+02 -.119E+02 0.221E+01 -.784E+01 -.467E+00 0.106E-04 -.346E-04 -.274E-03
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0.270E+02 0.249E+02 0.776E+02 -.290E+02 -.287E+02 -.810E+02 0.202E+01 0.374E+01 0.341E+01 0.427E-04 0.403E-04 0.144E-03
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0.270E+02 0.249E+02 0.776E+02 -.290E+02 -.287E+02 -.810E+02 0.202E+01 0.374E+01 0.341E+01 0.432E-04 0.409E-04 0.143E-03
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0.352E+02 -.723E+02 -.189E+03 -.392E+02 0.800E+02 0.189E+03 0.387E+01 -.753E+01 0.416E+00 0.500E-03 -.104E-03 -.630E-03
0.389E+02 0.107E+02 -.420E+01 -.456E+02 -.122E+02 0.100E+00 0.666E+01 0.153E+01 0.407E+01 0.489E-04 -.177E-03 -.622E-03
0.352E+02 -.723E+02 -.189E+03 -.392E+02 0.800E+02 0.189E+03 0.387E+01 -.753E+01 0.416E+00 0.500E-03 -.105E-03 -.630E-03
0.389E+02 0.107E+02 -.420E+01 -.456E+02 -.122E+02 0.100E+00 0.666E+01 0.153E+01 0.407E+01 0.488E-04 -.178E-03 -.622E-03
0.335E+02 0.412E+02 -.248E+03 -.367E+02 -.456E+02 0.254E+03 0.334E+01 0.445E+01 -.616E+01 -.416E-03 0.260E-03 0.414E-03
-.338E+02 0.192E+02 -.470E+01 0.402E+02 -.217E+02 0.534E+00 -.633E+01 0.244E+01 0.412E+01 -.110E-03 0.405E-04 -.376E-03
0.335E+02 0.412E+02 -.248E+03 -.367E+02 -.456E+02 0.254E+03 0.334E+01 0.445E+01 -.616E+01 -.416E-03 0.260E-03 0.414E-03
-.338E+02 0.192E+02 -.470E+01 0.402E+02 -.217E+02 0.534E+00 -.633E+01 0.244E+01 0.412E+01 -.110E-03 0.408E-04 -.376E-03
-----------------------------------------------------------------------------------------------
-.587E+00 0.982E+01 0.175E+03 -.334E-12 0.789E-12 -.149E-11 0.606E+00 -.986E+01 -.175E+03 -.250E-01 0.429E-01 -.136E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12061 9.69985 15.16632 -0.016468 -0.002737 -0.010109
3.51537 4.74955 15.16632 -0.016468 -0.002737 -0.010109
6.82696 9.15886 21.22243 0.014676 0.004895 -0.014911
3.22172 4.20857 21.22243 0.014676 0.004895 -0.014911
3.18460 8.19563 19.00245 -0.080628 0.107794 0.035039
4.03149 1.44147 12.77593 -0.027718 -0.149451 0.049101
6.78983 3.24533 19.00245 -0.080628 0.107794 0.035039
0.42626 6.39177 12.77593 -0.027718 -0.149451 0.049101
0.81917 2.44203 18.81986 -0.014852 -0.009816 -0.008746
6.55187 7.25753 12.27142 0.092114 -0.111872 0.006170
4.42441 7.39232 18.81986 -0.014852 -0.009816 -0.008746
2.94663 2.30723 12.27142 0.092114 -0.111872 0.006170
3.20515 8.69690 20.49830 -0.002065 -0.040933 -0.071609
4.21268 0.18959 12.05476 0.004115 0.139299 0.168605
6.81039 3.74660 20.49830 -0.002065 -0.040933 -0.071609
0.60744 5.13989 12.05476 0.004115 0.139299 0.168605
3.13806 9.38862 18.18334 0.016810 -0.100419 0.048854
3.67399 1.05476 14.25316 -0.000847 0.045849 -0.126505
6.74330 4.43833 18.18334 0.016810 -0.100419 0.048854
0.06876 6.00505 14.25316 -0.000847 0.045849 -0.126505
2.00495 7.31227 18.85033 0.082533 0.036665 -0.009023
5.30963 2.24630 12.85007 -0.096844 -0.040597 -0.032192
5.61018 2.36198 18.85033 0.082533 0.036665 -0.009023
1.70440 7.19660 12.85007 -0.096844 -0.040597 -0.032192
1.21308 0.61492 16.60278 -0.052704 0.063288 0.011505
5.59496 8.66858 14.15121 0.016661 -0.004638 -0.067794
4.81831 5.56521 16.60278 -0.052704 0.063288 0.011505
1.98973 3.71829 14.15121 0.016661 -0.004638 -0.067794
1.90689 4.97600 16.60336 -0.008982 0.005255 -0.017615
4.95323 4.69838 13.80178 0.017755 -0.009355 0.007512
5.51212 0.02570 16.60336 -0.008982 0.005255 -0.017615
1.34800 9.64867 13.80178 0.017755 -0.009355 0.007512
0.66691 7.79413 15.92158 0.006661 0.079216 0.087455
6.81788 1.87263 14.81148 0.067437 0.007862 0.056961
4.27215 2.84383 15.92158 0.006661 0.079216 0.087455
3.21264 6.82293 14.81148 0.067437 0.007862 0.056961
1.17154 0.59185 20.68252 0.016055 0.009489 -0.024280
1.11832 7.84824 21.95788 0.015310 0.015370 -0.011082
4.77678 5.54215 20.68252 0.016055 0.009489 -0.024280
4.72355 2.89794 21.95788 0.015310 0.015370 -0.011082
1.63813 5.50772 20.65616 -0.006351 -0.037950 0.043358
1.72713 2.94783 21.97929 0.011220 -0.009251 0.007773
5.24336 0.55743 20.65616 -0.006351 -0.037950 0.043358
5.33237 7.89813 21.97929 0.011220 -0.009251 0.007773
3.12995 5.25467 23.09873 0.007180 -0.286273 0.168028
3.23295 3.40953 19.38105 -0.056522 0.009822 0.011627
6.73519 0.30438 23.09873 0.007180 -0.286273 0.168028
6.83819 8.35982 19.38105 -0.056522 0.009822 0.011627
0.99999 1.39644 17.14285 0.018792 -0.035812 -0.036085
5.98578 8.08128 13.38124 -0.009293 -0.000604 0.038923
4.60523 6.34674 17.14285 0.018792 -0.035812 -0.036085
2.38055 3.13098 13.38124 -0.009293 -0.000604 0.038923
1.93001 0.13904 17.06595 0.017394 -0.020284 0.025357
4.97324 9.24956 13.64460 0.027201 0.010025 -0.132602
5.53525 5.08934 17.06595 0.017394 -0.020284 0.025357
1.36800 4.29927 13.64460 0.027201 0.010025 -0.132602
1.19207 4.56078 16.07885 -0.007048 0.026861 -0.031978
5.81251 5.18695 13.93283 -0.012503 -0.006241 0.021721
4.79730 9.51108 16.07885 -0.007048 0.026861 -0.031978
2.20728 0.23665 13.93283 -0.012503 -0.006241 0.021721
1.62747 5.91608 16.64815 -0.004720 -0.006199 0.010277
5.12092 3.89689 13.23335 -0.004599 -0.002108 0.018568
5.23270 0.96578 16.64815 -0.004720 -0.006199 0.010277
1.51568 8.84718 13.23335 -0.004599 -0.002108 0.018568
1.60812 7.83875 15.63345 -0.001982 0.019721 0.011063
6.22863 1.98587 13.95482 -0.005195 0.021106 -0.031054
5.21336 2.88846 15.63345 -0.001982 0.019721 0.011063
2.62339 6.93616 13.95482 -0.005195 0.021106 -0.031054
0.31376 7.07478 15.24408 -0.030063 -0.036830 -0.024387
0.45643 2.31976 14.59123 -0.005417 0.017253 -0.020586
3.91899 2.12449 15.24408 -0.030063 -0.036830 -0.024387
4.06166 7.27006 14.59123 -0.005417 0.017253 -0.020586
1.01966 1.18800 19.88088 0.004449 -0.017159 0.039223
1.05389 6.93572 21.56767 0.000006 0.000152 -0.006234
4.62490 6.13829 19.88088 0.004449 -0.017159 0.039223
4.65912 1.98543 21.56767 0.000006 0.000152 -0.006234
1.98225 0.05028 20.47601 -0.019267 0.007731 0.033934
1.95686 8.16923 21.51388 -0.012902 -0.005794 0.013870
5.58748 5.00058 20.47601 -0.019267 0.007731 0.033934
5.56210 3.21894 21.51388 -0.012902 -0.005794 0.013870
0.82791 4.95807 20.46802 0.003186 0.010255 -0.006058
0.87938 3.23555 21.54220 -0.023902 -0.002018 -0.017672
4.43315 0.00778 20.46802 0.003186 0.010255 -0.006058
4.48462 8.18584 21.54220 -0.023902 -0.002018 -0.017672
1.80195 6.08353 19.83772 0.000136 0.027688 -0.038193
1.75350 1.99557 21.70540 -0.007792 0.008126 0.018828
5.40718 1.13323 19.83772 0.000136 0.027688 -0.038193
5.35874 6.94586 21.70540 -0.007792 0.008126 0.018828
2.66830 6.10907 23.06616 -0.113170 0.180157 0.007448
2.41180 3.21239 18.87190 0.026151 0.010324 0.007553
6.27353 1.15878 23.06616 -0.113170 0.180157 0.007448
6.01704 8.16269 18.87190 0.026151 0.010324 0.007553
6.32144 9.70043 23.82709 0.116932 0.090881 -0.196079
0.41049 8.05190 18.86599 0.039061 -0.018742 -0.013959
2.71620 4.75013 23.82709 0.116932 0.090881 -0.196079
4.01573 3.10161 18.86599 0.039061 -0.018742 -0.013959
-----------------------------------------------------------------------------------
total drift: -0.005634 0.003540 0.001398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9163115120 eV
energy without entropy= -504.9163115120 energy(sigma->0) = -504.91631151
d Force = 0.1375981E-02[-0.969E-02, 0.124E-01] d Energy = 0.1468271E-02-0.923E-04
d Force = 0.5342736E+01[ 0.529E+01, 0.539E+01] d Ewald = 0.5342792E+01-0.556E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001468 1 .order -0.001376 -0.012445 0.009693
(g-gl).g = 0.145E-01 g.g = 0.144E-01 gl.gl = 0.584E-01
g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho =-0.911E-04
gamma = 0.24810
trial = 0.86646
opt step = 0.49240 (harmonic = 0.48708) maximal distance =0.00308347
next E = -504.918396 (d E = -0.00355)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2477269E-02 (-0.4175738E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2799595 magnetization
free energy = -0.499520445694E+03 energy without entropy= -0.499520445694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7663404E-03 (-0.1113551E-02)
number of electron 319.9999993 magnetization
augmentation part 24.2757280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.1916
free energy = -0.499521212034E+03 energy without entropy= -0.499521212034E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1597609E-03 (-0.5895515E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2783185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
0.9917 1.9306
free energy = -0.499521052273E+03 energy without entropy= -0.499521052273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7005408E-05 (-0.2064244E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2789092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
2.2151 0.9452 0.9452
free energy = -0.499521045268E+03 energy without entropy= -0.499521045268E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2859284E-05 (-0.2193064E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2789092 magnetization
free energy = -0.499521042408E+03 energy without entropy= -0.499521042408E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6484 2 -41.6484 3 -44.6421 4 -44.6421 5-100.0662
6 -96.2831 7-100.0662 8 -96.2831 9 -79.8351 10 -75.8911
11 -79.8351 12 -75.8911 13 -80.1655 14 -75.6551 15 -80.1655
16 -75.6551 17 -79.4095 18 -76.2853 19 -79.4095 20 -76.2853
21 -79.7476 22 -76.1807 23 -79.7476 24 -76.1807 25 -78.4923
26 -77.1508 27 -78.4923 28 -77.1508 29 -78.5458 30 -76.7579
31 -78.5458 32 -76.7579 33 -77.4846 34 -77.3623 35 -77.4846
36 -77.3623 37 -80.7672 38 -80.6669 39 -80.7672 40 -80.6669
41 -80.7005 42 -80.6087 43 -80.7005 44 -80.6087 45 -81.5204
46 -79.8747 47 -81.5204 48 -79.8747 49 -42.4700 50 -39.5229
51 -42.4700 52 -39.5229 53 -42.2310 54 -40.5721 55 -42.2310
56 -40.5721 57 -42.2477 58 -40.0655 59 -42.2477 60 -40.0655
61 -42.1916 62 -39.9798 63 -42.1916 64 -39.9798 65 -41.3918
66 -39.7407 67 -41.3918 68 -39.7407 69 -39.9056 70 -41.1024
71 -39.9056 72 -41.1024 73 -43.7009 74 -44.1399 75 -43.7009
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81 -44.0818 82 -44.0587 83 -44.0818 84 -44.0587 85 -43.5187
86 -44.1026 87 -43.5187 88 -44.1026 89 -45.3078 90 -43.2668
91 -45.3078 92 -43.2668 93 -45.3242 94 -43.2205 95 -45.3242
96 -43.2205
E-fermi : -1.9324 XC(G=0): -4.2214 alpha+bet : -3.1374
Fermi energy: -1.9324117118
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288520
Edisp (eV): -5.39737
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80806.21920 81254.66645-87840.35293 -406.32581 305.25716 388.26939
Hartree 85581.64106 85908.10169-80028.16455 -242.23152 140.59587 231.67690
E(xc) -1470.94133 -1470.33666 -1473.61754 -0.76100 0.88530 1.12527
Local ************************163506.11101 623.11354 -406.99472 -590.20942
n-local -843.03179 -834.13559 -858.43985 -2.26310 -1.05715 0.85796
augment 207.66492 208.16340 219.68515 1.59971 -2.55861 -1.76628
Kinetic 6079.52628 6072.98254 6264.87487 26.07989 -35.36722 -29.97467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86894 -6.78851 -6.03759 0.13511 -0.04507 -0.04147
-------------------------------------------------------------------------------------
Total 4.28251 1.33139 -3.20279 -0.65318 0.71557 -0.06233
in kB 3.69668 1.14926 -2.76466 -0.56382 0.61768 -0.05380
external pressure = 0.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.389E+02 -.216E+02 0.161E+03 -.439E+02 0.262E+02 -.165E+03 0.497E+01 -.456E+01 0.397E+01 -.147E-03 0.290E-03 0.272E-03
0.582E+02 0.395E+02 0.759E+02 -.641E+02 -.431E+02 -.804E+02 0.595E+01 0.366E+01 0.445E+01 -.659E-04 0.908E-05 -.144E-04
-.368E+02 -.224E+02 0.111E+03 0.431E+02 0.262E+02 -.110E+03 -.634E+01 -.374E+01 -.102E+01 0.407E-03 0.228E-03 0.665E-04
0.582E+02 0.395E+02 0.759E+02 -.641E+02 -.431E+02 -.804E+02 0.595E+01 0.366E+01 0.445E+01 -.660E-04 0.928E-05 -.146E-04
-.368E+02 -.224E+02 0.111E+03 0.431E+02 0.262E+02 -.110E+03 -.634E+01 -.374E+01 -.102E+01 0.407E-03 0.228E-03 0.667E-04
0.208E+02 -.632E+02 0.125E+02 -.231E+02 0.710E+02 -.120E+02 0.221E+01 -.784E+01 -.460E+00 -.266E-04 -.448E-04 0.827E-04
-.134E+02 0.289E+02 0.193E+03 0.146E+02 -.349E+02 -.197E+03 -.115E+01 0.602E+01 0.438E+01 -.769E-04 -.766E-04 0.230E-03
0.208E+02 -.632E+02 0.125E+02 -.231E+02 0.710E+02 -.120E+02 0.221E+01 -.784E+01 -.460E+00 -.266E-04 -.447E-04 0.826E-04
-.134E+02 0.289E+02 0.193E+03 0.146E+02 -.349E+02 -.197E+03 -.115E+01 0.602E+01 0.438E+01 -.769E-04 -.765E-04 0.230E-03
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-.710E+02 -.125E+02 0.665E+02 0.787E+02 0.129E+02 -.688E+02 -.764E+01 -.376E+00 0.231E+01 0.284E-03 0.454E-04 0.918E-04
-.847E+00 -.441E+01 0.156E+03 -.220E+01 0.497E+01 -.161E+03 0.307E+01 -.535E+00 0.447E+01 -.238E-03 -.113E-03 0.263E-03
0.269E+02 0.248E+02 0.774E+02 -.290E+02 -.286E+02 -.808E+02 0.201E+01 0.371E+01 0.339E+01 -.126E-03 -.205E-03 -.306E-03
-.609E+02 -.333E+02 0.112E+03 0.679E+02 0.371E+02 -.114E+03 -.695E+01 -.365E+01 0.173E+01 0.134E-03 0.106E-03 0.300E-03
0.269E+02 0.248E+02 0.774E+02 -.290E+02 -.286E+02 -.808E+02 0.201E+01 0.371E+01 0.339E+01 -.126E-03 -.205E-03 -.306E-03
-.609E+02 -.333E+02 0.112E+03 0.679E+02 0.371E+02 -.114E+03 -.695E+01 -.365E+01 0.173E+01 0.134E-03 0.107E-03 0.299E-03
0.223E+01 -.196E+02 -.447E+02 -.334E+01 0.238E+02 0.391E+02 0.111E+01 -.419E+01 0.558E+01 0.383E-04 -.186E-04 0.579E-03
0.199E+02 0.605E+02 -.143E+03 -.204E+02 -.675E+02 0.140E+03 0.561E+00 0.702E+01 0.289E+01 -.560E-04 -.216E-03 0.458E-03
0.223E+01 -.196E+02 -.447E+02 -.334E+01 0.238E+02 0.391E+02 0.111E+01 -.419E+01 0.558E+01 0.384E-04 -.187E-04 0.580E-03
0.199E+02 0.605E+02 -.143E+03 -.204E+02 -.675E+02 0.140E+03 0.561E+00 0.702E+01 0.289E+01 -.560E-04 -.215E-03 0.458E-03
-.486E+02 0.152E+02 -.107E+03 0.547E+02 -.193E+02 0.106E+03 -.614E+01 0.409E+01 0.147E+01 0.147E-03 -.282E-04 0.421E-03
-.476E+02 -.204E+02 -.149E+03 0.538E+02 0.228E+02 0.146E+03 -.618E+01 -.243E+01 0.315E+01 0.120E-03 0.129E-04 0.454E-03
-.486E+02 0.152E+02 -.107E+03 0.547E+02 -.193E+02 0.106E+03 -.614E+01 0.409E+01 0.147E+01 0.147E-03 -.282E-04 0.421E-03
-.476E+02 -.204E+02 -.149E+03 0.538E+02 0.228E+02 0.146E+03 -.618E+01 -.243E+01 0.315E+01 0.120E-03 0.128E-04 0.455E-03
0.480E+02 0.155E+02 -.106E+03 -.541E+02 -.196E+02 0.105E+03 0.609E+01 0.411E+01 0.132E+01 0.321E-05 -.425E-04 0.550E-03
0.506E+02 -.171E+02 -.149E+03 -.570E+02 0.193E+02 0.145E+03 0.642E+01 -.225E+01 0.321E+01 0.131E-04 0.502E-04 0.480E-03
0.480E+02 0.155E+02 -.106E+03 -.541E+02 -.196E+02 0.105E+03 0.609E+01 0.411E+01 0.132E+01 0.314E-05 -.427E-04 0.550E-03
0.506E+02 -.171E+02 -.149E+03 -.570E+02 0.193E+02 0.145E+03 0.642E+01 -.225E+01 0.321E+01 0.133E-04 0.502E-04 0.480E-03
-.287E+01 -.150E+02 -.416E+02 0.402E+01 0.189E+02 0.361E+02 -.116E+01 -.386E+01 0.551E+01 0.622E-06 -.108E-03 0.565E-03
-.148E+02 0.669E+02 -.156E+03 0.150E+02 -.744E+02 0.154E+03 -.245E+00 0.751E+01 0.204E+01 0.130E-03 0.110E-03 0.564E-03
-.287E+01 -.150E+02 -.416E+02 0.402E+01 0.189E+02 0.361E+02 -.116E+01 -.386E+01 0.551E+01 0.716E-06 -.108E-03 0.565E-03
-.148E+02 0.669E+02 -.156E+03 0.150E+02 -.744E+02 0.154E+03 -.245E+00 0.751E+01 0.204E+01 0.130E-03 0.111E-03 0.564E-03
0.350E+02 -.721E+02 -.189E+03 -.388E+02 0.796E+02 0.189E+03 0.382E+01 -.746E+01 0.420E+00 -.249E-03 -.675E-04 0.400E-03
0.390E+02 0.108E+02 -.416E+01 -.456E+02 -.123E+02 0.474E-01 0.667E+01 0.153E+01 0.408E+01 -.422E-04 0.146E-03 0.369E-03
0.350E+02 -.721E+02 -.189E+03 -.388E+02 0.796E+02 0.189E+03 0.382E+01 -.746E+01 0.420E+00 -.249E-03 -.674E-04 0.400E-03
0.390E+02 0.108E+02 -.416E+01 -.456E+02 -.123E+02 0.474E-01 0.667E+01 0.153E+01 0.408E+01 -.420E-04 0.146E-03 0.369E-03
0.337E+02 0.412E+02 -.248E+03 -.370E+02 -.456E+02 0.255E+03 0.338E+01 0.447E+01 -.622E+01 0.288E-03 -.204E-03 -.276E-03
-.338E+02 0.192E+02 -.470E+01 0.401E+02 -.217E+02 0.556E+00 -.632E+01 0.244E+01 0.411E+01 0.501E-04 0.368E-04 0.243E-03
0.337E+02 0.412E+02 -.248E+03 -.370E+02 -.456E+02 0.255E+03 0.338E+01 0.447E+01 -.622E+01 0.288E-03 -.204E-03 -.276E-03
-.338E+02 0.192E+02 -.470E+01 0.401E+02 -.217E+02 0.556E+00 -.632E+01 0.244E+01 0.411E+01 0.500E-04 0.367E-04 0.243E-03
-----------------------------------------------------------------------------------------------
-.798E+00 0.927E+01 0.174E+03 0.107E-12 0.831E-12 0.676E-12 0.780E+00 -.925E+01 -.174E+03 0.115E-01 -.171E-01 0.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12042 9.70014 15.16680 -0.006812 -0.006721 -0.014450
3.51518 4.74985 15.16680 -0.006812 -0.006721 -0.014450
6.82600 9.15891 21.22332 0.026163 0.001769 -0.023828
3.22076 4.20862 21.22332 0.026163 0.001769 -0.023828
3.18410 8.19687 19.00312 -0.027346 0.039982 0.019511
4.03122 1.44126 12.77587 -0.013759 -0.080133 0.044618
6.78933 3.24657 19.00312 -0.027346 0.039982 0.019511
0.42598 6.39155 12.77587 -0.013759 -0.080133 0.044618
0.81789 2.44208 18.81995 0.007127 -0.003170 -0.007154
6.55309 7.25764 12.27244 0.036322 -0.071855 -0.015411
4.42313 7.39238 18.81995 0.007127 -0.003170 -0.007154
2.94785 2.30734 12.27244 0.036322 -0.071855 -0.015411
3.20541 8.69644 20.49776 -0.006244 -0.017426 -0.038544
4.21175 0.19243 12.05392 0.019495 0.030272 0.113537
6.81065 3.74615 20.49776 -0.006244 -0.017426 -0.038544
0.60652 5.14273 12.05392 0.019495 0.030272 0.113537
3.13786 9.38809 18.18316 0.012530 -0.047148 0.028868
3.67473 1.05466 14.25082 -0.012411 0.030355 -0.044440
6.74310 4.43779 18.18316 0.012530 -0.047148 0.028868
0.06949 6.00495 14.25082 -0.012411 0.030355 -0.044440
2.00652 7.31265 18.85014 0.017435 0.013424 -0.003836
5.30864 2.24588 12.84940 -0.044073 -0.019964 -0.009356
5.61176 2.36235 18.85014 0.017435 0.013424 -0.003836
1.70341 7.19618 12.84940 -0.044073 -0.019964 -0.009356
1.21306 0.61526 16.60283 -0.025802 0.024359 0.005542
5.59535 8.66762 14.15205 -0.001628 0.018697 -0.061729
4.81829 5.56555 16.60283 -0.025802 0.024359 0.005542
1.99011 3.71733 14.15205 -0.001628 0.018697 -0.061729
1.90710 4.97592 16.60381 -0.011752 0.004873 -0.019932
4.95331 4.69862 13.80127 0.014816 -0.002302 0.016954
5.51233 0.02563 16.60381 -0.011752 0.004873 -0.019932
1.34807 9.64891 13.80127 0.014816 -0.002302 0.016954
0.66740 7.79460 15.92153 -0.017104 0.041116 0.060057
6.81831 1.87214 14.81223 0.018503 0.005634 0.023812
4.27264 2.84430 15.92153 -0.017104 0.041116 0.060057
3.21308 6.82243 14.81223 0.018503 0.005634 0.023812
1.17171 0.59175 20.68220 0.010032 0.005583 -0.012864
1.11872 7.84827 21.95776 -0.000419 -0.000275 -0.006572
4.77694 5.54204 20.68220 0.010032 0.005583 -0.012864
4.72396 2.89797 21.95776 -0.000419 -0.000275 -0.006572
1.63803 5.50737 20.65658 -0.002316 -0.016952 0.019949
1.72755 2.94747 21.97900 -0.006761 0.017615 0.010645
5.24327 0.55707 20.65658 -0.002316 -0.016952 0.019949
5.33279 7.89777 21.97900 -0.006761 0.017615 0.010645
3.13014 5.25246 23.09960 -0.012476 -0.086417 0.072221
3.23259 3.40969 19.38116 -0.019313 0.002500 0.004812
6.73537 0.30217 23.09960 -0.012476 -0.086417 0.072221
6.83782 8.35998 19.38116 -0.019313 0.002500 0.004812
0.99987 1.39607 17.14276 0.012321 -0.010261 -0.016862
5.98540 8.08212 13.38118 0.000974 -0.014803 0.026327
4.60510 6.34636 17.14276 0.012321 -0.010261 -0.016862
2.38017 3.13182 13.38118 0.000974 -0.014803 0.026327
1.93050 0.13887 17.06583 -0.002240 -0.006324 0.014783
4.97255 9.24941 13.64754 0.033513 0.004245 -0.126868
5.53574 5.08917 17.06583 -0.002240 -0.006324 0.014783
1.36732 4.29911 13.64754 0.033513 0.004245 -0.126868
1.19234 4.56035 16.07952 -0.006732 0.025154 -0.029712
5.81264 5.18693 13.93238 -0.014882 -0.006210 0.020621
4.79757 9.51064 16.07952 -0.006732 0.025154 -0.029712
2.20741 0.23663 13.93238 -0.014882 -0.006210 0.020621
1.62757 5.91599 16.64782 -0.004244 -0.003678 0.011973
5.12108 3.89726 13.23314 -0.005259 -0.011615 0.012499
5.23281 0.96569 16.64782 -0.004244 -0.003678 0.011973
1.51585 8.84755 13.23314 -0.005259 -0.011615 0.012499
1.60835 7.83813 15.63303 0.007704 0.023263 0.009686
6.22794 1.98554 13.95431 0.010196 0.018916 -0.008827
5.21358 2.88784 15.63303 0.007704 0.023263 0.009686
2.62270 6.93583 13.95431 0.010196 0.018916 -0.008827
0.31377 7.07396 15.24332 -0.018662 -0.009691 -0.003426
0.45619 2.31928 14.59176 0.013964 0.025698 -0.025311
3.91901 2.12366 15.24332 -0.018662 -0.009691 -0.003426
4.06143 7.26958 14.59176 0.013964 0.025698 -0.025311
1.02003 1.18759 19.88075 -0.003853 -0.003967 0.027923
1.05366 6.93533 21.56784 0.004667 0.013979 -0.003680
4.62526 6.13789 19.88075 -0.003853 -0.003967 0.027923
4.65889 1.98503 21.56784 0.004667 0.013979 -0.003680
1.98211 0.05061 20.47520 -0.012868 0.000921 0.036659
1.95675 8.16936 21.51389 -0.003639 -0.004544 0.007160
5.58735 5.00091 20.47520 -0.012868 0.000921 0.036659
5.56199 3.21907 21.51389 -0.003639 -0.004544 0.007160
0.82789 4.95787 20.46818 0.002140 0.009661 -0.006475
0.87938 3.23606 21.54244 -0.008970 -0.012772 -0.012278
4.43312 0.00757 20.46818 0.002140 0.009661 -0.006475
4.48462 8.18635 21.54244 -0.008970 -0.012772 -0.012278
1.80203 6.08354 19.83740 -0.001280 0.016369 -0.017854
1.75379 1.99574 21.70522 -0.009280 -0.011704 0.010910
5.40726 1.13325 19.83740 -0.001280 0.016369 -0.017854
5.35903 6.94604 21.70522 -0.009280 -0.011704 0.010910
2.66801 6.10987 23.06597 -0.043209 0.058262 0.008584
2.41193 3.21230 18.87196 0.009261 0.006818 0.000922
6.27325 1.15957 23.06597 -0.043209 0.058262 0.008584
6.01717 8.16260 18.87196 0.009261 0.006818 0.000922
6.32129 9.70193 23.82682 0.066722 0.018598 -0.101490
0.41051 8.05192 18.86552 0.019450 -0.010130 0.002328
2.71606 4.75163 23.82682 0.066722 0.018598 -0.101490
4.01574 3.10162 18.86552 0.019450 -0.010130 0.002328
-----------------------------------------------------------------------------------
total drift: -0.007130 0.005100 0.001388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9184094059 eV
energy without entropy= -504.9184094059 energy(sigma->0) = -504.91840941
d Force = 0.2102547E-02[ 0.204E-04, 0.418E-02] d Energy = 0.2097894E-02 0.465E-05
d Force =-0.2294251E+01[-0.230E+01,-0.228E+01] d Ewald =-0.2294255E+01 0.401E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2790437E-02 (-0.9531712E-01)
number of electron 319.9999994 magnetization
augmentation part 24.2770097 magnetization
free energy = -0.499523835704E+03 energy without entropy= -0.499523835704E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1941804E-02 (-0.2243732E-02)
number of electron 319.9999994 magnetization
augmentation part 24.2780430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
1.0317
free energy = -0.499525777509E+03 energy without entropy= -0.499525777509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1301353E-03 (-0.6110611E-04)
number of electron 319.9999994 magnetization
augmentation part 24.2772129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
1.1056 1.7618
free energy = -0.499525647374E+03 energy without entropy= -0.499525647374E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2992086E-04 (-0.2967521E-04)
number of electron 319.9999994 magnetization
augmentation part 24.2771442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
2.1992 1.0342 1.0342
free energy = -0.499525617453E+03 energy without entropy= -0.499525617453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1501292E-05 (-0.5536425E-05)
number of electron 319.9999994 magnetization
augmentation part 24.2771442 magnetization
free energy = -0.499525615951E+03 energy without entropy= -0.499525615951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6499 2 -41.6499 3 -44.6407 4 -44.6407 5-100.0697
6 -96.2916 7-100.0697 8 -96.2916 9 -79.8340 10 -75.8880
11 -79.8340 12 -75.8880 13 -80.1636 14 -75.6760 15 -80.1636
16 -75.6760 17 -79.4153 18 -76.2908 19 -79.4153 20 -76.2908
21 -79.7530 22 -76.1789 23 -79.7530 24 -76.1789 25 -78.4925
26 -77.1500 27 -78.4925 28 -77.1500 29 -78.5441 30 -76.7629
31 -78.5441 32 -76.7629 33 -77.4849 34 -77.3631 35 -77.4849
36 -77.3631 37 -80.7716 38 -80.6702 39 -80.7716 40 -80.6702
41 -80.6960 42 -80.6010 43 -80.6960 44 -80.6010 45 -81.5127
46 -79.8749 47 -81.5127 48 -79.8749 49 -42.4758 50 -39.5287
51 -42.4758 52 -39.5287 53 -42.2284 54 -40.5661 55 -42.2284
56 -40.5661 57 -42.2475 58 -40.0781 59 -42.2475 60 -40.0781
61 -42.1936 62 -39.9773 63 -42.1936 64 -39.9773 65 -41.3790
66 -39.7507 67 -41.3790 68 -39.7507 69 -39.9063 70 -41.0895
71 -39.9063 72 -41.0895 73 -43.7084 74 -44.1506 75 -43.7084
76 -44.1506 77 -44.1483 78 -44.0242 79 -44.1483 80 -44.0242
81 -44.0813 82 -44.0563 83 -44.0813 84 -44.0563 85 -43.5131
86 -44.0817 87 -43.5131 88 -44.0817 89 -45.2981 90 -43.2684
91 -45.2981 92 -43.2684 93 -45.3509 94 -43.2186 95 -45.3509
96 -43.2186
E-fermi : -1.9287 XC(G=0): -4.2092 alpha+bet : -3.1374
Fermi energy: -1.9287043643
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5115 2.00000
2 -28.4930 2.00000
3 -26.2244 2.00000
4 -26.2111 2.00000
5 -25.6992 2.00000
6 -25.6020 2.00000
7 -25.5163 2.00000
8 -25.4335 2.00000
9 -25.4186 2.00000
10 -25.1806 2.00000
11 -25.0721 2.00000
12 -25.0210 2.00000
13 -24.7125 2.00000
14 -24.6899 2.00000
15 -24.6080 2.00000
16 -24.6013 2.00000
17 -24.3747 2.00000
18 -24.3535 2.00000
19 -24.3309 2.00000
20 -24.3113 2.00000
21 -24.1082 2.00000
22 -24.0151 2.00000
23 -23.3220 2.00000
24 -23.2989 2.00000
25 -23.2067 2.00000
26 -23.2064 2.00000
27 -22.1684 2.00000
28 -22.1667 2.00000
29 -21.8893 2.00000
30 -21.8876 2.00000
31 -21.7531 2.00000
32 -21.6565 2.00000
33 -21.4575 2.00000
34 -21.3452 2.00000
35 -20.6651 2.00000
36 -20.5576 2.00000
37 -20.5131 2.00000
38 -20.4729 2.00000
39 -20.3126 2.00000
40 -20.2646 2.00000
41 -14.8108 2.00000
42 -14.4409 2.00000
43 -14.0484 2.00000
44 -14.0175 2.00000
45 -13.8324 2.00000
46 -13.7231 2.00000
47 -13.4735 2.00000
48 -13.1512 2.00000
49 -12.9146 2.00000
50 -12.8276 2.00000
51 -12.8135 2.00000
52 -12.7871 2.00000
53 -12.5916 2.00000
54 -12.5624 2.00000
55 -11.9790 2.00000
56 -11.8209 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288522
Edisp (eV): -5.39819
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80810.99981 81263.36095-87848.70385 -406.94372 302.71727 389.94310
Hartree 85587.61962 85914.98420-80036.29964 -242.93955 139.43053 232.40680
E(xc) -1470.92630 -1470.30856 -1473.59724 -0.75919 0.87970 1.13533
Local ************************163522.80862 624.55942 -403.52921 -592.24983
n-local -843.06037 -834.09662 -858.43835 -2.26781 -1.07409 0.81082
augment 207.64368 208.13671 219.67548 1.59535 -2.54972 -1.78803
Kinetic 6079.52099 6072.62842 6264.92864 26.00919 -35.22847 -30.27388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86755 -6.78996 -6.03697 0.13444 -0.04415 -0.04082
-------------------------------------------------------------------------------------
Total 3.86337 1.31376 -2.92465 -0.61187 0.60185 -0.05652
in kB 3.33487 1.13404 -2.52457 -0.52817 0.51952 -0.04879
external pressure = 0.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.506E+02 -.170E+02 -.148E+03 -.571E+02 0.192E+02 0.145E+03 0.643E+01 -.224E+01 0.322E+01 -.145E-04 0.787E-04 -.766E-03
0.480E+02 0.155E+02 -.106E+03 -.541E+02 -.196E+02 0.105E+03 0.610E+01 0.411E+01 0.133E+01 -.199E-03 -.502E-04 -.709E-03
0.506E+02 -.170E+02 -.148E+03 -.571E+02 0.192E+02 0.145E+03 0.643E+01 -.224E+01 0.322E+01 -.144E-04 0.789E-04 -.766E-03
-.288E+01 -.150E+02 -.417E+02 0.402E+01 0.188E+02 0.362E+02 -.116E+01 -.386E+01 0.550E+01 -.634E-04 0.943E-04 -.565E-03
-.148E+02 0.667E+02 -.156E+03 0.151E+02 -.741E+02 0.154E+03 -.244E+00 0.747E+01 0.203E+01 -.513E-04 -.944E-04 -.919E-03
-.288E+01 -.150E+02 -.417E+02 0.402E+01 0.188E+02 0.362E+02 -.116E+01 -.386E+01 0.550E+01 -.633E-04 0.943E-04 -.566E-03
-.148E+02 0.667E+02 -.156E+03 0.151E+02 -.741E+02 0.154E+03 -.244E+00 0.747E+01 0.203E+01 -.511E-04 -.941E-04 -.920E-03
0.350E+02 -.721E+02 -.189E+03 -.388E+02 0.795E+02 0.189E+03 0.381E+01 -.745E+01 0.426E+00 -.142E-03 0.325E-03 -.806E-03
0.390E+02 0.107E+02 -.414E+01 -.456E+02 -.122E+02 0.200E-01 0.667E+01 0.153E+01 0.409E+01 0.782E-04 -.276E-04 -.252E-03
0.350E+02 -.721E+02 -.189E+03 -.388E+02 0.795E+02 0.189E+03 0.381E+01 -.745E+01 0.426E+00 -.142E-03 0.325E-03 -.806E-03
0.390E+02 0.107E+02 -.414E+01 -.456E+02 -.122E+02 0.200E-01 0.667E+01 0.153E+01 0.409E+01 0.783E-04 -.276E-04 -.252E-03
0.337E+02 0.416E+02 -.249E+03 -.371E+02 -.462E+02 0.255E+03 0.340E+01 0.454E+01 -.627E+01 -.623E-04 -.145E-03 -.176E-03
-.337E+02 0.192E+02 -.480E+01 0.400E+02 -.217E+02 0.671E+00 -.632E+01 0.244E+01 0.411E+01 -.204E-04 -.127E-05 -.192E-03
0.337E+02 0.416E+02 -.249E+03 -.371E+02 -.462E+02 0.255E+03 0.340E+01 0.454E+01 -.627E+01 -.623E-04 -.145E-03 -.176E-03
-.337E+02 0.192E+02 -.480E+01 0.400E+02 -.217E+02 0.671E+00 -.632E+01 0.244E+01 0.411E+01 -.203E-04 -.137E-05 -.192E-03
-----------------------------------------------------------------------------------------------
-.914E+00 0.101E+02 0.175E+03 -.149E-12 0.171E-12 -.208E-11 0.925E+00 -.102E+02 -.175E+03 -.182E-01 0.611E-02 -.158E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12047 9.69957 15.16577 -0.018679 0.003458 -0.004937
3.51524 4.74927 15.16577 -0.018679 0.003458 -0.004937
6.82800 9.15890 21.22148 0.000290 0.006592 -0.003595
3.22276 4.20860 21.22148 0.000290 0.006592 -0.003595
3.18398 8.19638 19.00280 -0.001387 -0.011175 0.048409
4.03119 1.43927 12.77722 -0.030073 0.029136 0.052787
6.78921 3.24609 19.00280 -0.001387 -0.011175 0.048409
0.42595 6.38956 12.77722 -0.030073 0.029136 0.052787
0.81977 2.44192 18.81962 -0.064650 0.015717 0.003732
6.55252 7.25545 12.27067 0.083600 -0.119578 0.011277
4.42500 7.39222 18.81962 -0.064650 0.015717 0.003732
2.94729 2.30516 12.27067 0.083600 -0.119578 0.011277
3.20490 8.69654 20.49737 -0.006767 -0.030954 -0.036145
4.21351 0.18958 12.05824 0.021405 0.000505 0.095232
6.81013 3.74625 20.49737 -0.006767 -0.030954 -0.036145
0.60828 5.13988 12.05824 0.021405 0.000505 0.095232
3.13848 9.38745 18.18421 0.004199 -0.014560 -0.011418
3.67342 1.05565 14.25262 -0.010915 0.032650 -0.053526
6.74371 4.43715 18.18421 0.004199 -0.014560 -0.011418
0.06818 6.00595 14.25262 -0.010915 0.032650 -0.053526
2.00496 7.31254 18.85028 0.064799 0.026245 -0.007467
5.30868 2.24587 12.85001 -0.085039 -0.045390 -0.016579
5.61019 2.36224 18.85028 0.064799 0.026245 -0.007467
1.70345 7.19616 12.85001 -0.085039 -0.045390 -0.016579
1.21235 0.61551 16.60292 -0.003282 -0.007190 0.001885
5.59480 8.66941 14.14920 0.013956 0.001876 -0.047267
4.81758 5.56580 16.60292 -0.003282 -0.007190 0.001885
1.98956 3.71911 14.14920 0.013956 0.001876 -0.047267
1.90649 4.97616 16.60265 -0.001581 -0.001221 -0.014990
4.95363 4.69824 13.80242 -0.004247 -0.029118 -0.000489
5.51172 0.02587 16.60265 -0.001581 -0.001221 -0.014990
1.34840 9.64853 13.80242 -0.004247 -0.029118 -0.000489
0.66628 7.79515 15.92330 0.036461 0.044608 0.036929
6.81827 1.87294 14.81192 0.083594 0.025926 0.034375
4.27151 2.84485 15.92330 0.036461 0.044608 0.036929
3.21303 6.82324 14.81192 0.083594 0.025926 0.034375
1.17178 0.59204 20.68225 -0.001994 -0.001319 0.019136
1.11818 7.84822 21.95773 0.018439 0.031480 -0.003028
4.77701 5.54234 20.68225 -0.001994 -0.001319 0.019136
4.72342 2.89792 21.95773 0.018439 0.031480 -0.003028
1.63809 5.50735 20.65660 0.007694 -0.006467 0.011177
1.72681 2.94844 21.97968 0.010917 -0.052151 -0.007325
5.24333 0.55705 20.65660 0.007694 -0.006467 0.011177
5.33205 7.89874 21.97968 0.010917 -0.052151 -0.007325
3.12954 5.25290 23.10051 0.048621 -0.014127 -0.043590
3.23251 3.40955 19.38116 -0.002617 0.003969 0.004450
6.73478 0.30260 23.10051 0.048621 -0.014127 -0.043590
6.83775 8.35984 19.38116 -0.002617 0.003969 0.004450
1.00038 1.39627 17.14240 0.003587 0.013483 -0.003328
5.98593 8.08060 13.38200 -0.001469 -0.011222 0.017860
4.60562 6.34656 17.14240 0.003587 0.013483 -0.003328
2.38069 3.13030 13.38200 -0.001469 -0.011222 0.017860
1.92980 0.13891 17.06640 -0.013699 0.000262 0.004143
4.97440 9.24973 13.64011 0.027376 0.008717 -0.135908
5.53503 5.08921 17.06640 -0.013699 0.000262 0.004143
1.36917 4.29944 13.64011 0.027376 0.008717 -0.135908
1.19180 4.56163 16.07781 -0.014041 0.022756 -0.036498
5.81205 5.18677 13.93355 0.006375 0.003063 0.022286
4.79703 9.51193 16.07781 -0.014041 0.022756 -0.036498
2.20682 0.23648 13.93355 0.006375 0.003063 0.022286
1.62732 5.91600 16.64860 -0.006164 0.003999 0.010120
5.12071 3.89645 13.23377 -0.003978 0.000747 0.021365
5.23255 0.96571 16.64860 -0.006164 0.003999 0.010120
1.51548 8.84674 13.23377 -0.003978 0.000747 0.021365
1.60827 7.83960 15.63385 -0.044586 0.018098 0.026242
6.22913 1.98651 13.95472 -0.009723 0.017158 -0.026175
5.21351 2.88931 15.63385 -0.044586 0.018098 0.026242
2.62389 6.93680 13.95472 -0.009723 0.017158 -0.026175
0.31322 7.07476 15.24422 -0.018276 -0.009676 0.000680
0.45690 2.32064 14.59036 -0.025917 0.004317 -0.009623
3.91846 2.12446 15.24422 -0.018276 -0.009676 0.000680
4.06213 7.27093 14.59036 -0.025917 0.004317 -0.009623
1.01944 1.18801 19.88171 0.005455 0.004406 0.005059
1.05409 6.93624 21.56751 -0.004340 -0.020968 -0.013195
4.62468 6.13831 19.88171 0.005455 0.004406 0.005059
4.65933 1.98594 21.56751 -0.004340 -0.020968 -0.013195
1.98192 0.05021 20.47730 -0.000150 0.001673 0.021332
1.95679 8.16907 21.51408 -0.008980 -0.003262 0.013211
5.58716 5.00050 20.47730 -0.000150 0.001673 0.021332
5.56203 3.21877 21.51408 -0.008980 -0.003262 0.013211
0.82798 4.95841 20.46779 -0.002104 0.003188 -0.004840
0.87913 3.23503 21.54178 -0.020338 0.003575 -0.015823
4.43322 0.00812 20.46779 -0.002104 0.003188 -0.004840
4.48436 8.18532 21.54178 -0.020338 0.003575 -0.015823
1.80188 6.08399 19.83731 -0.002684 0.010693 -0.009734
1.75315 1.99519 21.70576 -0.005889 0.045879 0.030325
5.40712 1.13369 19.83731 -0.002684 0.010693 -0.009734
5.35838 6.94548 21.70576 -0.005889 0.045879 0.030325
2.66716 6.11048 23.06646 -0.040624 0.035202 0.019257
2.41203 3.21262 18.87190 0.001892 0.003820 -0.005148
6.27239 1.16018 23.06646 -0.040624 0.035202 0.019257
6.01726 8.16291 18.87190 0.001892 0.003820 -0.005148
6.32337 9.70050 23.82429 0.003441 -0.035762 -0.002361
0.41104 8.05161 18.86620 0.012089 -0.009055 0.001719
2.71814 4.75020 23.82429 0.003441 -0.035762 -0.002361
4.01628 3.10132 18.86620 0.012089 -0.009055 0.001719
-----------------------------------------------------------------------------------
total drift: -0.007532 -0.010885 0.002785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9238010277 eV
energy without entropy= -504.9238010277 energy(sigma->0) = -504.92380103
d Force = 0.5406767E-02[ 0.388E-02, 0.693E-02] d Energy = 0.5391622E-02 0.151E-04
d Force =-0.5124055E+01[-0.511E+01,-0.513E+01] d Ewald =-0.5124049E+01-0.560E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005392 1 .order -0.005407 -0.006934 -0.003879
(g-gl).g = 0.120E-01 g.g = 0.118E-01 gl.gl = 0.144E-01
g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho =-0.544E-04
gamma = 0.83162
trial = 0.58771
opt step = 1.33411 (harmonic = 1.33411) maximal distance =0.00979389
next E = -504.926280 (d E = -0.00787)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1568315E-02 (-0.1535620E+00)
number of electron 319.9999997 magnetization
augmentation part 24.2754098 magnetization
free energy = -0.499524049138E+03 energy without entropy= -0.499524049138E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3176242E-02 (-0.3638224E-02)
number of electron 319.9999997 magnetization
augmentation part 24.2768687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
1.0423
free energy = -0.499527225380E+03 energy without entropy= -0.499527225380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2174559E-03 (-0.9670418E-04)
number of electron 319.9999997 magnetization
augmentation part 24.2756999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
1.0963 1.7527
free energy = -0.499527007924E+03 energy without entropy= -0.499527007924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4703843E-04 (-0.4601047E-04)
number of electron 319.9999997 magnetization
augmentation part 24.2756064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
2.2139 1.0386 1.0386
free energy = -0.499526960886E+03 energy without entropy= -0.499526960886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1334076E-05 (-0.8805181E-05)
number of electron 319.9999997 magnetization
augmentation part 24.2756064 magnetization
free energy = -0.499526959552E+03 energy without entropy= -0.499526959552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6528 2 -41.6528 3 -44.6374 4 -44.6374 5-100.0728
6 -96.3020 7-100.0728 8 -96.3020 9 -79.8319 10 -75.8853
11 -79.8319 12 -75.8853 13 -80.1609 14 -75.7037 15 -80.1609
16 -75.7037 17 -79.4225 18 -76.2992 19 -79.4225 20 -76.2992
21 -79.7590 22 -76.1782 23 -79.7590 24 -76.1782 25 -78.4934
26 -77.1499 27 -78.4934 28 -77.1499 29 -78.5426 30 -76.7711
31 -78.5426 32 -76.7711 33 -77.4870 34 -77.3653 35 -77.4870
36 -77.3653 37 -80.7765 38 -80.6731 39 -80.7765 40 -80.6731
41 -80.6894 42 -80.5898 43 -80.6894 44 -80.5898 45 -81.5001
46 -79.8752 47 -81.5001 48 -79.8752 49 -42.4838 50 -39.5377
51 -42.4838 52 -39.5377 53 -42.2258 54 -40.5596 55 -42.2258
56 -40.5596 57 -42.2476 58 -40.0960 59 -42.2476 60 -40.0960
61 -42.1963 62 -39.9762 63 -42.1963 64 -39.9762 65 -41.3636
66 -39.7656 67 -41.3636 68 -39.7656 69 -39.9081 70 -41.0745
71 -39.9081 72 -41.0745 73 -43.7175 74 -44.1629 75 -43.7175
76 -44.1629 77 -44.1550 78 -44.0228 79 -44.1550 80 -44.0228
81 -44.0797 82 -44.0519 83 -44.0797 84 -44.0519 85 -43.5054
86 -44.0533 87 -43.5054 88 -44.0533 89 -45.2836 90 -43.2705
91 -45.2836 92 -43.2705 93 -45.3815 94 -43.2165 95 -45.3815
96 -43.2165
E-fermi : -1.9265 XC(G=0): -4.2078 alpha+bet : -3.1374
Fermi energy: -1.9264922827
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5065 2.00000
2 -28.4880 2.00000
3 -26.2231 2.00000
4 -26.2099 2.00000
5 -25.6987 2.00000
6 -25.6031 2.00000
7 -25.5169 2.00000
8 -25.4339 2.00000
9 -25.4127 2.00000
10 -25.1770 2.00000
11 -25.0693 2.00000
12 -25.0173 2.00000
13 -24.7124 2.00000
14 -24.6896 2.00000
15 -24.6099 2.00000
16 -24.6045 2.00000
17 -24.3678 2.00000
18 -24.3482 2.00000
19 -24.3336 2.00000
20 -24.3146 2.00000
21 -24.1058 2.00000
22 -24.0103 2.00000
23 -23.3230 2.00000
24 -23.2997 2.00000
25 -23.2087 2.00000
26 -23.2083 2.00000
27 -22.1646 2.00000
28 -22.1629 2.00000
29 -21.8902 2.00000
30 -21.8881 2.00000
31 -21.7554 2.00000
32 -21.6573 2.00000
33 -21.4651 2.00000
34 -21.3537 2.00000
35 -20.6766 2.00000
36 -20.5729 2.00000
37 -20.5026 2.00000
38 -20.4607 2.00000
39 -20.3224 2.00000
40 -20.2713 2.00000
41 -14.8128 2.00000
42 -14.4430 2.00000
43 -14.0631 2.00000
44 -14.0334 2.00000
45 -13.8344 2.00000
46 -13.7241 2.00000
47 -13.4758 2.00000
48 -13.1461 2.00000
49 -12.9139 2.00000
50 -12.8312 2.00000
51 -12.8100 2.00000
52 -12.7898 2.00000
53 -12.5880 2.00000
54 -12.5566 2.00000
55 -11.9750 2.00000
56 -11.8180 2.00000
57 -11.8023 2.00000
58 -11.6518 2.00000
59 -11.6174 2.00000
60 -11.2321 2.00000
61 -11.1875 2.00000
62 -11.1826 2.00000
63 -11.1069 2.00000
64 -10.9644 2.00000
65 -10.8805 2.00000
66 -10.8706 2.00000
67 -10.7268 2.00000
68 -10.6476 2.00000
69 -10.5371 2.00000
70 -10.4743 2.00000
71 -10.3480 2.00000
72 -10.2774 2.00000
73 -10.2038 2.00000
74 -10.1177 2.00000
75 -10.1143 2.00000
76 -10.0147 2.00000
77 -9.9989 2.00000
78 -9.7518 2.00000
79 -9.7441 2.00000
80 -9.7238 2.00000
81 -9.6359 2.00000
82 -9.6184 2.00000
83 -9.5406 2.00000
84 -9.4139 2.00000
85 -9.2094 2.00000
86 -8.8589 2.00000
87 -8.8441 2.00000
88 -8.6236 2.00000
89 -8.5030 2.00000
90 -8.4763 2.00000
91 -8.4334 2.00000
92 -8.3645 2.00000
93 -8.3395 2.00000
94 -8.3152 2.00000
95 -8.2417 2.00000
96 -8.2388 2.00000
97 -8.1323 2.00000
98 -8.1146 2.00000
99 -8.0326 2.00000
100 -7.9733 2.00000
101 -7.9426 2.00000
102 -7.9080 2.00000
103 -7.8906 2.00000
104 -7.8671 2.00000
105 -7.8277 2.00000
106 -7.8136 2.00000
107 -7.7325 2.00000
108 -7.7274 2.00000
109 -7.6918 2.00000
110 -7.5363 2.00000
111 -7.5332 2.00000
112 -7.5283 2.00000
113 -7.4806 2.00000
114 -7.3824 2.00000
115 -7.3414 2.00000
116 -7.1551 2.00000
117 -7.0286 2.00000
118 -6.9038 2.00000
119 -6.8703 2.00000
120 -6.8279 2.00000
121 -6.6959 2.00000
122 -6.6632 2.00000
123 -6.6604 2.00000
124 -6.5888 2.00000
125 -6.4076 2.00000
126 -6.3791 2.00000
127 -6.2514 2.00000
128 -6.2372 2.00000
129 -6.2175 2.00000
130 -6.1782 2.00000
131 -6.0433 2.00000
132 -5.9858 2.00000
133 -5.4658 2.00000
134 -5.3981 2.00000
135 -5.3102 2.00000
136 -5.2353 2.00000
137 -5.1678 2.00000
138 -5.0752 2.00000
139 -4.9661 2.00000
140 -4.7727 2.00000
141 -4.6357 2.00000
142 -4.6125 2.00000
143 -4.5118 2.00000
144 -4.3950 2.00000
145 -4.3783 2.00000
146 -4.3698 2.00000
147 -4.0953 2.00000
148 -4.0824 2.00000
149 -4.0551 2.00000
150 -4.0276 2.00000
151 -3.9357 2.00000
152 -3.9124 2.00000
153 -3.6641 2.00000
154 -3.5758 2.00000
155 -2.6355 2.00000
156 -2.5991 2.00000
157 -2.4978 2.00000
158 -2.3863 2.00000
159 -2.2233 2.00000
160 -2.2211 2.00000
161 -1.3353 0.00000
162 -0.0522 0.00000
163 0.1452 0.00000
164 0.5795 0.00000
165 1.1361 0.00000
166 1.3700 0.00000
167 1.8203 0.00000
168 1.8976 0.00000
169 2.0105 0.00000
170 2.0659 0.00000
171 2.1627 0.00000
172 2.4166 0.00000
173 2.4983 0.00000
174 2.5104 0.00000
175 2.6703 0.00000
176 2.8307 0.00000
177 2.9011 0.00000
178 2.9650 0.00000
179 2.9957 0.00000
180 3.0631 0.00000
181 3.0935 0.00000
182 3.2478 0.00000
183 3.3296 0.00000
184 3.3831 0.00000
185 3.4414 0.00000
186 3.5170 0.00000
187 3.6844 0.00000
188 3.7690 0.00000
189 3.7974 0.00000
190 3.8591 0.00000
191 3.9388 0.00000
192 4.0223 0.00000
193 4.1215 0.00000
194 4.1415 0.00000
195 4.2497 0.00000
196 4.2535 0.00000
197 4.2831 0.00000
198 4.4935 0.00000
199 4.4957 0.00000
200 4.6363 0.00000
201 4.8119 0.00000
202 5.0841 0.00000
203 5.1260 0.00000
204 5.1416 0.00000
205 5.1833 0.00000
206 5.2054 0.00000
207 5.2413 0.00000
208 5.3083 0.00000
209 5.4155 0.00000
210 5.4331 0.00000
211 5.4507 0.00000
212 5.5112 0.00000
213 5.5459 0.00000
214 5.5818 0.00000
215 5.6296 0.00000
216 5.6722 0.00000
217 5.7022 0.00000
218 5.7707 0.00000
219 5.8022 0.00000
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soft charge-density along one line, spin component 1
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0.004 -0.000 0.001 -0.006 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.007
0.012 -0.001 -0.000 0.000 -0.004 0.000 -0.000 0.000 0.008 0.015 0.004 0.005 0.011
-0.008 0.000 -0.001 0.000 0.007 0.000 -0.000 -0.001 0.003 0.004 0.014 -0.005 0.009
-0.020 0.001 -0.005 0.016 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.005 0.043 -0.012
0.014 -0.001 -0.011 -0.007 0.005 0.001 0.001 -0.001 0.007 0.011 0.009 -0.012 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288534
Edisp (eV): -5.39923
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80817.04063 81274.38414-87859.28865 -407.73368 299.48459 392.08907
Hartree 85595.22732 85923.73023-80046.65969 -243.84443 137.94765 233.33959
E(xc) -1470.90857 -1470.27478 -1473.57319 -0.75686 0.87265 1.14756
Local ************************163544.03011 626.40972 -399.12104 -594.86453
n-local -843.11396 -834.06558 -858.45636 -2.27505 -1.09481 0.75049
augment 207.62258 208.10840 219.66895 1.58992 -2.53883 -1.81554
Kinetic 6079.50506 6072.16608 6264.98954 25.92191 -35.05862 -30.65189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86548 -6.79160 -6.03583 0.13360 -0.04319 -0.03989
-------------------------------------------------------------------------------------
Total 3.32485 1.28858 -2.58647 -0.55487 0.44842 -0.04513
in kB 2.87002 1.11230 -2.23264 -0.47896 0.38708 -0.03895
external pressure = 0.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.498E+01 -.617E+00 0.150E+03 -.403E+01 0.763E+00 -.151E+03 -.101E+01 -.135E+00 0.114E+01 0.858E-04 -.151E-03 -.212E-02
0.498E+01 -.617E+00 0.150E+03 -.403E+01 0.763E+00 -.151E+03 -.101E+01 -.135E+00 0.114E+01 0.858E-04 -.151E-03 -.212E-02
-.303E+01 0.974E+00 -.286E+03 0.283E+01 -.163E+01 0.285E+03 0.189E+00 0.676E+00 0.114E+01 0.291E-03 -.201E-03 -.289E-02
-.303E+01 0.974E+00 -.286E+03 0.283E+01 -.163E+01 0.285E+03 0.189E+00 0.676E+00 0.114E+01 0.291E-03 -.201E-03 -.289E-02
-.483E+01 -.457E+00 -.296E+03 0.390E+01 0.228E+01 0.290E+03 0.958E+00 -.190E+01 0.589E+01 -.140E-03 0.271E-02 -.324E-02
-.118E+01 0.537E+01 0.997E+03 -.342E-03 -.763E+01 -.100E+04 0.112E+01 0.242E+01 0.472E+01 0.157E-02 -.133E-02 -.513E-02
-.483E+01 -.457E+00 -.296E+03 0.390E+01 0.228E+01 0.290E+03 0.958E+00 -.190E+01 0.589E+01 -.140E-03 0.271E-02 -.324E-02
-.118E+01 0.537E+01 0.997E+03 -.342E-03 -.763E+01 -.100E+04 0.112E+01 0.242E+01 0.472E+01 0.157E-02 -.133E-02 -.513E-02
-.186E+03 0.115E+03 -.200E+03 0.221E+03 -.137E+03 0.191E+03 -.358E+02 0.221E+02 0.893E+01 0.654E-02 -.163E-02 -.429E-02
0.203E+03 -.128E+03 0.120E+04 -.236E+03 0.152E+03 -.122E+04 0.332E+02 -.241E+02 0.243E+02 -.606E-02 0.894E-03 -.933E-02
-.186E+03 0.115E+03 -.200E+03 0.221E+03 -.137E+03 0.191E+03 -.358E+02 0.221E+02 0.893E+01 0.654E-02 -.163E-02 -.429E-02
0.203E+03 -.128E+03 0.120E+04 -.236E+03 0.152E+03 -.122E+04 0.332E+02 -.241E+02 0.243E+02 -.606E-02 0.895E-03 -.933E-02
-.246E+01 -.813E+02 -.881E+03 0.304E+01 0.912E+02 0.911E+03 -.586E+00 -.994E+01 -.305E+02 -.142E-02 0.138E-02 -.614E-02
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-.246E+01 -.813E+02 -.881E+03 0.304E+01 0.912E+02 0.911E+03 -.586E+00 -.994E+01 -.305E+02 -.142E-02 0.138E-02 -.614E-02
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-.888E+01 -.212E+03 0.987E+01 0.103E+02 0.254E+03 -.388E+02 -.146E+01 -.423E+02 0.288E+02 0.128E-02 -.898E-03 0.310E-03
0.754E+02 0.938E+02 0.457E+03 -.833E+02 -.107E+03 -.426E+03 0.791E+01 0.130E+02 -.308E+02 -.154E-02 -.397E-03 -.382E-02
-.888E+01 -.212E+03 0.987E+01 0.103E+02 0.254E+03 -.388E+02 -.146E+01 -.423E+02 0.288E+02 0.128E-02 -.897E-03 0.310E-03
0.754E+02 0.938E+02 0.457E+03 -.833E+02 -.107E+03 -.426E+03 0.791E+01 0.130E+02 -.308E+02 -.154E-02 -.399E-03 -.382E-02
0.175E+03 0.139E+03 -.208E+03 -.210E+03 -.165E+03 0.197E+03 0.349E+02 0.256E+02 0.106E+02 -.563E-02 -.109E-02 -.308E-02
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0.175E+03 0.139E+03 -.208E+03 -.210E+03 -.165E+03 0.197E+03 0.349E+02 0.256E+02 0.106E+02 -.563E-02 -.109E-02 -.308E-02
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0.267E+02 0.187E+02 0.621E+03 -.211E+02 -.260E+02 -.590E+03 -.559E+01 0.733E+01 -.309E+02 -.329E-02 0.587E-02 -.134E-01
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0.267E+02 0.187E+02 0.621E+03 -.211E+02 -.260E+02 -.590E+03 -.559E+01 0.733E+01 -.309E+02 -.329E-02 0.587E-02 -.134E-01
-.282E+02 0.492E+02 0.104E+03 0.602E+02 -.678E+02 -.835E+02 -.320E+02 0.186E+02 -.209E+02 -.196E-02 -.787E-04 -.600E-02
0.519E+02 -.521E+02 0.787E+03 -.789E+02 0.629E+02 -.781E+03 0.269E+02 -.108E+02 -.599E+01 0.108E-02 -.270E-03 -.344E-02
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0.519E+02 -.521E+02 0.787E+03 -.789E+02 0.629E+02 -.781E+03 0.269E+02 -.108E+02 -.599E+01 0.108E-02 -.269E-03 -.344E-02
0.499E+02 -.312E+02 0.181E+03 -.718E+02 0.427E+02 -.153E+03 0.219E+02 -.115E+02 -.277E+02 -.452E-02 0.410E-03 -.181E-02
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0.499E+02 -.312E+02 0.181E+03 -.718E+02 0.427E+02 -.153E+03 0.219E+02 -.115E+02 -.277E+02 -.451E-02 0.410E-03 -.181E-02
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0.415E+02 -.318E+01 -.110E+04 -.611E+02 0.191E+02 0.113E+04 0.196E+02 -.159E+02 -.300E+02 -.300E-03 -.333E-03 -.866E-02
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0.415E+02 -.318E+01 -.110E+04 -.611E+02 0.191E+02 0.113E+04 0.196E+02 -.159E+02 -.300E+02 -.300E-03 -.334E-03 -.866E-02
0.534E+00 -.170E+01 -.765E+03 0.168E+02 0.464E+01 0.792E+03 -.173E+02 -.292E+01 -.268E+02 -.883E-03 0.551E-03 -.787E-02
-.363E+02 0.110E+02 -.109E+04 0.574E+02 0.685E+01 0.112E+04 -.211E+02 -.180E+02 -.268E+02 -.359E-02 0.495E-02 -.740E-02
0.534E+00 -.170E+01 -.765E+03 0.168E+02 0.464E+01 0.792E+03 -.173E+02 -.292E+01 -.268E+02 -.883E-03 0.551E-03 -.787E-02
-.363E+02 0.110E+02 -.109E+04 0.574E+02 0.685E+01 0.112E+04 -.211E+02 -.180E+02 -.268E+02 -.359E-02 0.495E-02 -.740E-02
-.477E+02 -.748E+01 -.112E+04 0.829E+02 -.248E+01 0.110E+04 -.351E+02 0.100E+02 0.210E+02 0.175E-03 -.131E-02 -.602E-02
0.302E+01 -.633E+01 -.405E+03 -.160E+01 0.201E+02 0.431E+03 -.140E+01 -.138E+02 -.258E+02 0.317E-03 -.144E-03 -.419E-02
-.477E+02 -.748E+01 -.112E+04 0.829E+02 -.248E+01 0.110E+04 -.351E+02 0.100E+02 0.210E+02 0.175E-03 -.130E-02 -.602E-02
0.302E+01 -.633E+01 -.405E+03 -.160E+01 0.201E+02 0.431E+03 -.140E+01 -.138E+02 -.258E+02 0.317E-03 -.144E-03 -.419E-02
0.103E+02 -.583E+02 -.195E+02 -.122E+02 0.652E+02 0.241E+02 0.194E+01 -.682E+01 -.452E+01 0.633E-04 -.140E-03 -.731E-03
-.725E+00 0.158E+02 0.172E+03 0.281E+01 -.191E+02 -.177E+03 -.210E+01 0.327E+01 0.419E+01 -.192E-03 0.273E-03 -.152E-02
0.103E+02 -.583E+02 -.195E+02 -.122E+02 0.652E+02 0.241E+02 0.194E+01 -.682E+01 -.452E+01 0.634E-04 -.140E-03 -.732E-03
-.725E+00 0.158E+02 0.172E+03 0.281E+01 -.191E+02 -.177E+03 -.210E+01 0.327E+01 0.419E+01 -.192E-03 0.273E-03 -.152E-02
-.478E+02 0.259E+02 -.924E+01 0.538E+02 -.300E+02 0.130E+02 -.603E+01 0.410E+01 -.370E+01 -.305E-04 0.838E-04 -.550E-03
0.382E+02 -.212E+02 0.162E+03 -.431E+02 0.258E+02 -.166E+03 0.493E+01 -.453E+01 0.405E+01 0.165E-03 -.340E-04 -.108E-02
-.478E+02 0.259E+02 -.924E+01 0.538E+02 -.300E+02 0.130E+02 -.603E+01 0.410E+01 -.370E+01 -.304E-04 0.839E-04 -.550E-03
0.382E+02 -.212E+02 0.162E+03 -.431E+02 0.258E+02 -.166E+03 0.493E+01 -.453E+01 0.405E+01 0.165E-03 -.341E-04 -.108E-02
0.582E+02 0.394E+02 0.761E+02 -.642E+02 -.431E+02 -.806E+02 0.596E+01 0.364E+01 0.447E+01 0.783E-04 -.101E-03 -.804E-03
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0.582E+02 0.394E+02 0.761E+02 -.642E+02 -.431E+02 -.806E+02 0.596E+01 0.364E+01 0.447E+01 0.783E-04 -.101E-03 -.804E-03
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0.208E+02 -.632E+02 0.121E+02 -.230E+02 0.711E+02 -.116E+02 0.221E+01 -.786E+01 -.498E+00 -.149E-03 0.708E-04 -.655E-03
-.132E+02 0.288E+02 0.193E+03 0.144E+02 -.347E+02 -.197E+03 -.113E+01 0.599E+01 0.437E+01 0.209E-03 -.169E-03 -.109E-02
0.208E+02 -.632E+02 0.121E+02 -.230E+02 0.711E+02 -.116E+02 0.221E+01 -.786E+01 -.498E+00 -.149E-03 0.708E-04 -.655E-03
-.132E+02 0.288E+02 0.193E+03 0.144E+02 -.347E+02 -.197E+03 -.113E+01 0.599E+01 0.437E+01 0.209E-03 -.168E-03 -.109E-02
-.707E+02 -.126E+02 0.664E+02 0.781E+02 0.129E+02 -.687E+02 -.755E+01 -.387E+00 0.229E+01 -.532E-03 0.296E-04 -.787E-03
-.650E+00 -.456E+01 0.157E+03 -.248E+01 0.513E+01 -.161E+03 0.310E+01 -.549E+00 0.454E+01 -.145E-03 0.658E-04 -.161E-02
-.707E+02 -.126E+02 0.664E+02 0.781E+02 0.129E+02 -.687E+02 -.755E+01 -.387E+00 0.229E+01 -.532E-03 0.297E-04 -.787E-03
-.650E+00 -.456E+01 0.157E+03 -.248E+01 0.513E+01 -.161E+03 0.310E+01 -.549E+00 0.454E+01 -.145E-03 0.656E-04 -.161E-02
0.268E+02 0.246E+02 0.775E+02 -.288E+02 -.283E+02 -.808E+02 0.200E+01 0.370E+01 0.339E+01 0.497E-04 0.555E-03 -.373E-03
-.606E+02 -.331E+02 0.112E+03 0.674E+02 0.368E+02 -.114E+03 -.688E+01 -.362E+01 0.173E+01 0.163E-03 0.360E-04 -.125E-02
0.268E+02 0.246E+02 0.775E+02 -.288E+02 -.283E+02 -.808E+02 0.200E+01 0.370E+01 0.339E+01 0.497E-04 0.555E-03 -.374E-03
-.606E+02 -.331E+02 0.112E+03 0.674E+02 0.368E+02 -.114E+03 -.688E+01 -.362E+01 0.173E+01 0.163E-03 0.359E-04 -.125E-02
0.245E+01 -.197E+02 -.448E+02 -.356E+01 0.240E+02 0.391E+02 0.113E+01 -.421E+01 0.559E+01 -.169E-04 -.132E-03 -.924E-03
0.197E+02 0.607E+02 -.143E+03 -.203E+02 -.678E+02 0.140E+03 0.547E+00 0.707E+01 0.292E+01 0.145E-04 0.343E-03 -.139E-02
0.245E+01 -.197E+02 -.448E+02 -.356E+01 0.240E+02 0.391E+02 0.113E+01 -.421E+01 0.559E+01 -.168E-04 -.132E-03 -.924E-03
0.197E+02 0.607E+02 -.143E+03 -.203E+02 -.678E+02 0.140E+03 0.547E+00 0.707E+01 0.292E+01 0.145E-04 0.343E-03 -.139E-02
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-.486E+02 0.153E+02 -.108E+03 0.548E+02 -.194E+02 0.106E+03 -.615E+01 0.411E+01 0.143E+01 0.297E-04 -.216E-03 -.108E-02
-.476E+02 -.203E+02 -.149E+03 0.538E+02 0.227E+02 0.146E+03 -.616E+01 -.242E+01 0.314E+01 -.517E-04 0.112E-03 -.145E-02
0.481E+02 0.155E+02 -.106E+03 -.542E+02 -.197E+02 0.105E+03 0.611E+01 0.411E+01 0.134E+01 -.255E-03 -.701E-04 -.121E-02
0.507E+02 -.168E+02 -.148E+03 -.571E+02 0.191E+02 0.145E+03 0.644E+01 -.222E+01 0.324E+01 -.429E-04 0.115E-03 -.136E-02
0.481E+02 0.155E+02 -.106E+03 -.542E+02 -.197E+02 0.105E+03 0.611E+01 0.411E+01 0.134E+01 -.255E-03 -.702E-04 -.121E-02
0.507E+02 -.168E+02 -.148E+03 -.571E+02 0.191E+02 0.145E+03 0.644E+01 -.222E+01 0.324E+01 -.428E-04 0.115E-03 -.136E-02
-.289E+01 -.149E+02 -.418E+02 0.402E+01 0.188E+02 0.363E+02 -.115E+01 -.385E+01 0.549E+01 -.743E-04 0.105E-03 -.972E-03
-.148E+02 0.665E+02 -.156E+03 0.151E+02 -.738E+02 0.154E+03 -.242E+00 0.741E+01 0.201E+01 -.727E-04 -.114E-03 -.155E-02
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-.148E+02 0.665E+02 -.156E+03 0.151E+02 -.738E+02 0.154E+03 -.242E+00 0.741E+01 0.201E+01 -.727E-04 -.113E-03 -.155E-02
0.350E+02 -.720E+02 -.189E+03 -.388E+02 0.795E+02 0.189E+03 0.381E+01 -.744E+01 0.433E+00 -.176E-03 0.407E-03 -.138E-02
0.390E+02 0.106E+02 -.412E+01 -.456E+02 -.122E+02 -.147E-01 0.668E+01 0.153E+01 0.409E+01 0.102E-03 -.280E-04 -.557E-03
0.350E+02 -.720E+02 -.189E+03 -.388E+02 0.795E+02 0.189E+03 0.381E+01 -.744E+01 0.433E+00 -.176E-03 0.407E-03 -.138E-02
0.390E+02 0.106E+02 -.412E+01 -.456E+02 -.122E+02 -.147E-01 0.668E+01 0.153E+01 0.409E+01 0.102E-03 -.280E-04 -.557E-03
0.337E+02 0.421E+02 -.249E+03 -.372E+02 -.469E+02 0.255E+03 0.342E+01 0.463E+01 -.633E+01 -.487E-04 -.196E-03 -.500E-03
-.337E+02 0.191E+02 -.494E+01 0.400E+02 -.216E+02 0.818E+00 -.631E+01 0.243E+01 0.409E+01 -.298E-04 0.529E-05 -.481E-03
0.337E+02 0.421E+02 -.249E+03 -.372E+02 -.469E+02 0.255E+03 0.342E+01 0.463E+01 -.633E+01 -.487E-04 -.196E-03 -.500E-03
-.337E+02 0.191E+02 -.494E+01 0.400E+02 -.216E+02 0.818E+00 -.631E+01 0.243E+01 0.409E+01 -.297E-04 0.522E-05 -.481E-03
-----------------------------------------------------------------------------------------------
-.109E+01 0.113E+02 0.175E+03 0.561E-12 -.330E-12 -.414E-11 0.110E+01 -.113E+02 -.175E+03 -.222E-01 0.113E-01 -.286E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12053 9.69883 15.16447 -0.033993 0.016076 0.007890
3.51530 4.74854 15.16447 -0.033993 0.016076 0.007890
6.83054 9.15888 21.21915 -0.032685 0.012631 0.023338
3.22530 4.20859 21.21915 -0.032685 0.012631 0.023338
3.18382 8.19577 19.00239 0.030941 -0.075177 0.087165
4.03115 1.43674 12.77894 -0.051528 0.166986 0.064343
6.78905 3.24547 19.00239 0.030941 -0.075177 0.087165
0.42592 6.38703 12.77894 -0.051528 0.166986 0.064343
0.82216 2.44172 18.81921 -0.155598 0.039535 0.017371
6.55180 7.25268 12.26841 0.141579 -0.178543 0.044142
4.42739 7.39202 18.81921 -0.155598 0.039535 0.017371
2.94656 2.30239 12.26841 0.141579 -0.178543 0.044142
3.20424 8.69667 20.49688 -0.007525 -0.048210 -0.032969
4.21575 0.18596 12.06372 0.023388 -0.035687 0.072076
6.80948 3.74637 20.49688 -0.007525 -0.048210 -0.032969
0.61051 5.13626 12.06372 0.023388 -0.035687 0.072076
3.13925 9.38664 18.18555 -0.006448 0.028756 -0.064202
3.67175 1.05692 14.25491 -0.007637 0.035807 -0.068671
6.74449 4.43634 18.18555 -0.006448 0.028756 -0.064202
0.06652 6.00721 14.25491 -0.007637 0.035807 -0.068671
2.00297 7.31239 18.85045 0.124401 0.042268 -0.012219
5.30873 2.24584 12.85077 -0.134473 -0.076396 -0.026671
5.60821 2.36210 18.85045 0.124401 0.042268 -0.012219
1.70350 7.19614 12.85077 -0.134473 -0.076396 -0.026671
1.21145 0.61582 16.60302 0.024970 -0.047239 -0.002671
5.59410 8.67167 14.14558 0.033364 -0.019984 -0.028646
4.81669 5.56612 16.60302 0.024970 -0.047239 -0.002671
1.98887 3.72138 14.14558 0.033364 -0.019984 -0.028646
1.90571 4.97646 16.60119 0.011462 -0.009270 -0.008688
4.95405 4.69775 13.80387 -0.028190 -0.063256 -0.023113
5.51095 0.02617 16.60119 0.011462 -0.009270 -0.008688
1.34881 9.64805 13.80387 -0.028190 -0.063256 -0.023113
0.66485 7.79585 15.92555 0.104344 0.048310 0.006180
6.81821 1.87397 14.81153 0.165377 0.051105 0.047837
4.27008 2.84555 15.92555 0.104344 0.048310 0.006180
3.21297 6.82426 14.81153 0.165377 0.051105 0.047837
1.17187 0.59242 20.68231 -0.017073 -0.010430 0.058961
1.11750 7.84816 21.95770 0.042761 0.071637 0.000698
4.77710 5.54271 20.68231 -0.017073 -0.010430 0.058961
4.72274 2.89786 21.95770 0.042761 0.071637 0.000698
1.63816 5.50732 20.65663 0.020647 0.007137 -0.000489
1.72587 2.94968 21.98054 0.032461 -0.139271 -0.030173
5.24340 0.55702 20.65663 0.020647 0.007137 -0.000489
5.33110 7.89998 21.98054 0.032461 -0.139271 -0.030173
3.12879 5.25345 23.10166 0.127603 0.081233 -0.193271
3.23242 3.40937 19.38115 0.018820 0.005372 0.003126
6.73402 0.30315 23.10166 0.127603 0.081233 -0.193271
6.83765 8.35967 19.38115 0.018820 0.005372 0.003126
1.00103 1.39652 17.14194 -0.007417 0.043493 0.013959
5.98659 8.07867 13.38305 -0.004959 -0.006430 0.007831
4.60627 6.34682 17.14194 -0.007417 0.043493 0.013959
2.38136 3.12837 13.38305 -0.004959 -0.006430 0.007831
1.92891 0.13897 17.06714 -0.028163 0.008378 -0.009126
4.97675 9.25014 13.63067 0.020244 0.013670 -0.146828
5.53414 5.08926 17.06714 -0.028163 0.008378 -0.009126
1.37151 4.29985 13.63067 0.020244 0.013670 -0.146828
1.19111 4.56326 16.07563 -0.023271 0.019712 -0.044932
5.81130 5.18658 13.93503 0.033412 0.014734 0.024643
4.79634 9.51356 16.07563 -0.023271 0.019712 -0.044932
2.20606 0.23628 13.93503 0.033412 0.014734 0.024643
1.62699 5.91603 16.64959 -0.008605 0.013359 0.007966
5.12025 3.89541 13.23458 -0.002340 0.016199 0.032902
5.23222 0.96573 16.64959 -0.008605 0.013359 0.007966
1.51501 8.84571 13.23458 -0.002340 0.016199 0.032902
1.60817 7.84147 15.63488 -0.111120 0.011240 0.047702
6.23064 1.98774 13.95525 -0.035051 0.014851 -0.048226
5.21341 2.89117 15.63488 -0.111120 0.011240 0.047702
2.62541 6.93803 13.95525 -0.035051 0.014851 -0.048226
0.31253 7.07578 15.24535 -0.017569 -0.009245 0.006655
0.45779 2.32235 14.58858 -0.075958 -0.022529 0.010318
3.91776 2.12548 15.24535 -0.017569 -0.009245 0.006655
4.06303 7.27265 14.58858 -0.075958 -0.022529 0.010318
1.01870 1.18854 19.88292 0.017341 0.014700 -0.023514
1.05465 6.93739 21.56710 -0.015684 -0.065384 -0.025018
4.62393 6.13884 19.88292 0.017341 0.014700 -0.023514
4.65988 1.98710 21.56710 -0.015684 -0.065384 -0.025018
1.98168 0.04969 20.47998 0.015838 0.002623 0.002191
1.95684 8.16869 21.51431 -0.016013 -0.001927 0.021316
5.58692 4.99999 20.47998 0.015838 0.002623 0.002191
5.56208 3.21840 21.51431 -0.016013 -0.001927 0.021316
0.82810 4.95911 20.46729 -0.007519 -0.005184 -0.002616
0.87881 3.23372 21.54095 -0.034142 0.023830 -0.019789
4.43334 0.00881 20.46729 -0.007519 -0.005184 -0.002616
4.48404 8.18401 21.54095 -0.034142 0.023830 -0.019789
1.80170 6.08455 19.83721 -0.004601 0.003037 0.000948
1.75233 1.99448 21.70645 -0.001618 0.117925 0.055053
5.40694 1.13426 19.83721 -0.004601 0.003037 0.000948
5.35756 6.94478 21.70645 -0.001618 0.117925 0.055053
2.66607 6.11125 23.06708 -0.037274 0.005342 0.033174
2.41215 3.21301 18.87182 -0.007298 -0.000070 -0.012624
6.27131 1.16095 23.06708 -0.037274 0.005342 0.033174
6.01738 8.16331 18.87182 -0.007298 -0.000070 -0.012624
6.32602 9.69868 23.82107 -0.077710 -0.107930 0.125434
0.41172 8.05122 18.86707 0.002508 -0.007784 0.001237
2.72078 4.74839 23.82107 -0.077710 -0.107930 0.125434
4.01696 3.10093 18.86707 0.002508 -0.007784 0.001237
-----------------------------------------------------------------------------------
total drift: -0.008353 -0.014491 -0.000087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9261919903 eV
energy without entropy= -504.9261919903 energy(sigma->0) = -504.92619199
d Force = 0.2434317E-02[-0.583E-04, 0.493E-02] d Energy = 0.2390963E-02 0.434E-04
d Force =-0.6479225E+01[-0.646E+01,-0.650E+01] d Ewald =-0.6479210E+01-0.150E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1670396E-02 (-0.9136064E-02)
number of electron 319.9999998 magnetization
augmentation part 24.2757904 magnetization
free energy = -0.499528631282E+03 energy without entropy= -0.499528631282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1983784E-03 (-0.2116645E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2755478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
0.9258
free energy = -0.499528829660E+03 energy without entropy= -0.499528829660E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7083356E-05 (-0.4626659E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2755478 magnetization
free energy = -0.499528822577E+03 energy without entropy= -0.499528822577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6536 2 -41.6536 3 -44.6365 4 -44.6365 5-100.0724
6 -96.3036 7-100.0724 8 -96.3036 9 -79.8330 10 -75.8876
11 -79.8330 12 -75.8876 13 -80.1614 14 -75.7044 15 -80.1614
16 -75.7044 17 -79.4196 18 -76.3017 19 -79.4196 20 -76.3017
21 -79.7601 22 -76.1800 23 -79.7601 24 -76.1800 25 -78.4935
26 -77.1502 27 -78.4935 28 -77.1502 29 -78.5425 30 -76.7732
31 -78.5425 32 -76.7732 33 -77.4890 34 -77.3654 35 -77.4890
36 -77.3654 37 -80.7764 38 -80.6734 39 -80.7764 40 -80.6734
41 -80.6890 42 -80.5884 43 -80.6890 44 -80.5884 45 -81.4969
46 -79.8758 47 -81.4969 48 -79.8758 49 -42.4836 50 -39.5421
51 -42.4836 52 -39.5421 53 -42.2260 54 -40.5571 55 -42.2260
56 -40.5571 57 -42.2475 58 -40.0979 59 -42.2475 60 -40.0979
61 -42.1964 62 -39.9788 63 -42.1964 64 -39.9788 65 -41.3655
66 -39.7663 67 -41.3655 68 -39.7663 69 -39.9074 70 -41.0777
71 -39.9074 72 -41.0777 73 -43.7177 74 -44.1620 75 -43.7177
76 -44.1620 77 -44.1550 78 -44.0242 79 -44.1550 80 -44.0242
81 -44.0794 82 -44.0496 83 -44.0794 84 -44.0496 85 -43.5044
86 -44.0534 87 -43.5044 88 -44.0534 89 -45.2799 90 -43.2708
91 -45.2799 92 -43.2708 93 -45.3761 94 -43.2164 95 -45.3761
96 -43.2164
E-fermi : -1.9250 XC(G=0): -4.2090 alpha+bet : -3.1374
Fermi energy: -1.9249601071
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5068 2.00000
2 -28.4883 2.00000
3 -26.2187 2.00000
4 -26.2053 2.00000
5 -25.6982 2.00000
6 -25.6031 2.00000
7 -25.5166 2.00000
8 -25.4337 2.00000
9 -25.4122 2.00000
10 -25.1765 2.00000
11 -25.0688 2.00000
12 -25.0169 2.00000
13 -24.7160 2.00000
14 -24.6931 2.00000
15 -24.6098 2.00000
16 -24.6043 2.00000
17 -24.3692 2.00000
18 -24.3484 2.00000
19 -24.3326 2.00000
20 -24.3145 2.00000
21 -24.1063 2.00000
22 -24.0113 2.00000
23 -23.3230 2.00000
24 -23.2996 2.00000
25 -23.2088 2.00000
26 -23.2083 2.00000
27 -22.1655 2.00000
28 -22.1637 2.00000
29 -21.8915 2.00000
30 -21.8894 2.00000
31 -21.7566 2.00000
32 -21.6581 2.00000
33 -21.4674 2.00000
34 -21.3558 2.00000
35 -20.6789 2.00000
36 -20.5734 2.00000
37 -20.5061 2.00000
38 -20.4646 2.00000
39 -20.3251 2.00000
40 -20.2746 2.00000
41 -14.8127 2.00000
42 -14.4429 2.00000
43 -14.0606 2.00000
44 -14.0306 2.00000
45 -13.8344 2.00000
46 -13.7240 2.00000
47 -13.4759 2.00000
48 -13.1453 2.00000
49 -12.9135 2.00000
50 -12.8313 2.00000
51 -12.8101 2.00000
52 -12.7908 2.00000
53 -12.5877 2.00000
54 -12.5558 2.00000
55 -11.9748 2.00000
56 -11.8175 2.00000
57 -11.8022 2.00000
58 -11.6507 2.00000
59 -11.6169 2.00000
60 -11.2318 2.00000
61 -11.1850 2.00000
62 -11.1811 2.00000
63 -11.1070 2.00000
64 -10.9642 2.00000
65 -10.8812 2.00000
66 -10.8712 2.00000
67 -10.7269 2.00000
68 -10.6474 2.00000
69 -10.5366 2.00000
70 -10.4731 2.00000
71 -10.3479 2.00000
72 -10.2768 2.00000
73 -10.2020 2.00000
74 -10.1184 2.00000
75 -10.1150 2.00000
76 -10.0130 2.00000
77 -9.9977 2.00000
78 -9.7519 2.00000
79 -9.7464 2.00000
80 -9.7241 2.00000
81 -9.6369 2.00000
82 -9.6199 2.00000
83 -9.5411 2.00000
84 -9.4132 2.00000
85 -9.2104 2.00000
86 -8.8599 2.00000
87 -8.8442 2.00000
88 -8.6239 2.00000
89 -8.5035 2.00000
90 -8.4763 2.00000
91 -8.4333 2.00000
92 -8.3659 2.00000
93 -8.3386 2.00000
94 -8.3144 2.00000
95 -8.2412 2.00000
96 -8.2386 2.00000
97 -8.1319 2.00000
98 -8.1169 2.00000
99 -8.0311 2.00000
100 -7.9732 2.00000
101 -7.9428 2.00000
102 -7.9078 2.00000
103 -7.8905 2.00000
104 -7.8669 2.00000
105 -7.8278 2.00000
106 -7.8137 2.00000
107 -7.7328 2.00000
108 -7.7270 2.00000
109 -7.6916 2.00000
110 -7.5364 2.00000
111 -7.5323 2.00000
112 -7.5291 2.00000
113 -7.4799 2.00000
114 -7.3846 2.00000
115 -7.3421 2.00000
116 -7.1581 2.00000
117 -7.0305 2.00000
118 -6.9050 2.00000
119 -6.8718 2.00000
120 -6.8285 2.00000
121 -6.6966 2.00000
122 -6.6647 2.00000
123 -6.6613 2.00000
124 -6.5898 2.00000
125 -6.4087 2.00000
126 -6.3796 2.00000
127 -6.2517 2.00000
128 -6.2369 2.00000
129 -6.2175 2.00000
130 -6.1772 2.00000
131 -6.0434 2.00000
132 -5.9860 2.00000
133 -5.4658 2.00000
134 -5.3980 2.00000
135 -5.3106 2.00000
136 -5.2354 2.00000
137 -5.1691 2.00000
138 -5.0766 2.00000
139 -4.9673 2.00000
140 -4.7736 2.00000
141 -4.6371 2.00000
142 -4.6140 2.00000
143 -4.5130 2.00000
144 -4.3969 2.00000
145 -4.3800 2.00000
146 -4.3720 2.00000
147 -4.0970 2.00000
148 -4.0842 2.00000
149 -4.0575 2.00000
150 -4.0298 2.00000
151 -3.9378 2.00000
152 -3.9145 2.00000
153 -3.6660 2.00000
154 -3.5777 2.00000
155 -2.6373 2.00000
156 -2.6009 2.00000
157 -2.4993 2.00000
158 -2.3880 2.00000
159 -2.2250 2.00000
160 -2.2229 2.00000
161 -1.3347 0.00000
162 -0.0515 0.00000
163 0.1449 0.00000
164 0.5800 0.00000
165 1.1365 0.00000
166 1.3701 0.00000
167 1.8206 0.00000
168 1.8994 0.00000
169 2.0103 0.00000
170 2.0667 0.00000
171 2.1636 0.00000
172 2.4239 0.00000
173 2.4988 0.00000
174 2.5102 0.00000
175 2.6703 0.00000
176 2.8333 0.00000
177 2.9028 0.00000
178 2.9673 0.00000
179 2.9961 0.00000
180 3.0645 0.00000
181 3.0933 0.00000
182 3.2527 0.00000
183 3.3294 0.00000
184 3.3860 0.00000
185 3.4430 0.00000
186 3.5180 0.00000
187 3.6848 0.00000
188 3.7684 0.00000
189 3.7972 0.00000
190 3.8647 0.00000
191 3.9396 0.00000
192 4.0221 0.00000
193 4.1174 0.00000
194 4.1439 0.00000
195 4.2500 0.00000
196 4.2529 0.00000
197 4.2915 0.00000
198 4.4903 0.00000
199 4.4998 0.00000
200 4.6370 0.00000
201 4.8105 0.00000
202 5.0866 0.00000
203 5.1309 0.00000
204 5.1405 0.00000
205 5.1829 0.00000
206 5.2117 0.00000
207 5.2415 0.00000
208 5.3092 0.00000
209 5.4157 0.00000
210 5.4334 0.00000
211 5.4503 0.00000
212 5.5111 0.00000
213 5.5447 0.00000
214 5.5817 0.00000
215 5.6291 0.00000
216 5.6711 0.00000
217 5.7015 0.00000
218 5.7709 0.00000
219 5.8016 0.00000
220 5.8434 0.00000
221 5.8521 0.00000
222 5.9386 0.00000
223 6.0212 0.00000
224 6.0235 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5001 2.00000
2 -28.4908 2.00000
3 -26.2147 2.00000
4 -26.2080 2.00000
5 -25.6810 2.00000
6 -25.6363 2.00000
7 -25.4915 2.00000
8 -25.4522 2.00000
9 -25.3636 2.00000
10 -25.2471 2.00000
11 -25.0604 2.00000
12 -25.0351 2.00000
13 -24.7095 2.00000
14 -24.6980 2.00000
15 -24.6553 2.00000
16 -24.6461 2.00000
17 -24.4411 2.00000
18 -24.4241 2.00000
19 -24.1959 2.00000
20 -24.1699 2.00000
21 -24.0879 2.00000
22 -24.0183 2.00000
23 -23.3192 2.00000
24 -23.3076 2.00000
25 -23.2076 2.00000
26 -23.2076 2.00000
27 -22.1599 2.00000
28 -22.1596 2.00000
29 -21.9378 2.00000
30 -21.9318 2.00000
31 -21.7028 2.00000
32 -21.6541 2.00000
33 -21.4233 2.00000
34 -21.3708 2.00000
35 -20.6479 2.00000
36 -20.5923 2.00000
37 -20.5058 2.00000
38 -20.4873 2.00000
39 -20.3119 2.00000
40 -20.2867 2.00000
41 -14.7868 2.00000
42 -14.6200 2.00000
43 -14.0540 2.00000
44 -14.0376 2.00000
45 -13.8394 2.00000
46 -13.7721 2.00000
47 -13.3392 2.00000
48 -13.2338 2.00000
49 -13.0669 2.00000
50 -13.0578 2.00000
51 -12.7684 2.00000
52 -12.7444 2.00000
53 -12.5308 2.00000
54 -12.4772 2.00000
55 -11.9163 2.00000
56 -11.9032 2.00000
57 -11.5836 2.00000
58 -11.5080 2.00000
59 -11.5041 2.00000
60 -11.2645 2.00000
61 -11.1962 2.00000
62 -11.1751 2.00000
63 -11.0426 2.00000
64 -10.9552 2.00000
65 -10.9160 2.00000
66 -10.8929 2.00000
67 -10.7499 2.00000
68 -10.6278 2.00000
69 -10.4829 2.00000
70 -10.4413 2.00000
71 -10.2670 2.00000
72 -10.2245 2.00000
73 -10.1207 2.00000
74 -10.0972 2.00000
75 -10.0848 2.00000
76 -10.0679 2.00000
77 -10.0426 2.00000
78 -9.9573 2.00000
79 -9.7115 2.00000
80 -9.6944 2.00000
81 -9.6323 2.00000
82 -9.5839 2.00000
83 -9.4946 2.00000
84 -9.4263 2.00000
85 -9.1684 2.00000
86 -8.9677 2.00000
87 -8.7987 2.00000
88 -8.6666 2.00000
89 -8.5682 2.00000
90 -8.5301 2.00000
91 -8.3472 2.00000
92 -8.3384 2.00000
93 -8.3052 2.00000
94 -8.2789 2.00000
95 -8.2383 2.00000
96 -8.2228 2.00000
97 -8.1713 2.00000
98 -8.0782 2.00000
99 -8.0364 2.00000
100 -8.0055 2.00000
101 -7.9925 2.00000
102 -7.9733 2.00000
103 -7.9593 2.00000
104 -7.9362 2.00000
105 -7.8373 2.00000
106 -7.7773 2.00000
107 -7.7379 2.00000
108 -7.6707 2.00000
109 -7.6292 2.00000
110 -7.6231 2.00000
111 -7.5315 2.00000
112 -7.5308 2.00000
113 -7.5058 2.00000
114 -7.4900 2.00000
115 -7.3136 2.00000
116 -7.2276 2.00000
117 -6.9675 2.00000
118 -6.9604 2.00000
119 -6.8457 2.00000
120 -6.7820 2.00000
121 -6.7131 2.00000
122 -6.6973 2.00000
123 -6.5787 2.00000
124 -6.5390 2.00000
125 -6.3958 2.00000
126 -6.3883 2.00000
127 -6.3173 2.00000
128 -6.2752 2.00000
129 -6.1992 2.00000
130 -6.1761 2.00000
131 -6.0997 2.00000
132 -6.0821 2.00000
133 -5.4874 2.00000
134 -5.4440 2.00000
135 -5.3070 2.00000
136 -5.2488 2.00000
137 -5.1050 2.00000
138 -5.0660 2.00000
139 -4.9114 2.00000
140 -4.8344 2.00000
141 -4.6286 2.00000
142 -4.6170 2.00000
143 -4.4851 2.00000
144 -4.4327 2.00000
145 -4.4105 2.00000
146 -4.4013 2.00000
147 -4.1343 2.00000
148 -4.1265 2.00000
149 -4.0210 2.00000
150 -3.9798 2.00000
151 -3.9389 2.00000
152 -3.9356 2.00000
153 -3.6366 2.00000
154 -3.5909 2.00000
155 -2.6177 2.00000
156 -2.6014 2.00000
157 -2.4700 2.00000
158 -2.4143 2.00000
159 -2.2294 2.00000
160 -2.2289 2.00000
161 -0.9640 0.00000
162 -0.2176 0.00000
163 0.4822 0.00000
164 0.6997 0.00000
165 0.8676 0.00000
166 1.4126 0.00000
167 1.5389 0.00000
168 1.7741 0.00000
169 1.9488 0.00000
170 2.0862 0.00000
171 2.2437 0.00000
172 2.4163 0.00000
173 2.5167 0.00000
174 2.5767 0.00000
175 2.6257 0.00000
176 2.7517 0.00000
177 2.8965 0.00000
178 2.9957 0.00000
179 3.0436 0.00000
180 3.1543 0.00000
181 3.1593 0.00000
182 3.2255 0.00000
183 3.3941 0.00000
184 3.4025 0.00000
185 3.4931 0.00000
186 3.5359 0.00000
187 3.5793 0.00000
188 3.5808 0.00000
189 3.8114 0.00000
190 3.9833 0.00000
191 4.0210 0.00000
192 4.0640 0.00000
193 4.2893 0.00000
194 4.2952 0.00000
195 4.3725 0.00000
196 4.4319 0.00000
197 4.4397 0.00000
198 4.5073 0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288536
Edisp (eV): -5.39937
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80820.66449 81277.99262-87863.14151 -408.03619 298.73249 392.53062
Hartree 85598.67317 85927.42983-80050.35271 -244.04411 137.54415 233.48922
E(xc) -1470.91442 -1470.27817 -1473.57815 -0.75654 0.87059 1.15054
Local ************************163551.54383 626.91857 -397.98605 -595.38964
n-local -843.09089 -834.08217 -858.46354 -2.28618 -1.11163 0.75682
augment 207.62585 208.10866 219.67239 1.58916 -2.53857 -1.81960
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86527 -6.79184 -6.03558 0.13341 -0.04310 -0.03969
-------------------------------------------------------------------------------------
Total 3.36161 1.28653 -2.57576 -0.55788 0.44858 -0.05724
in kB 2.90175 1.11054 -2.22340 -0.48156 0.38722 -0.04941
external pressure = 0.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.119E+01 0.116E+02 0.175E+03 -.284E-13 0.171E-12 -.199E-12 0.119E+01 -.116E+02 -.175E+03 -.454E-02 0.279E-01 -.292E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12047 9.69870 15.16418 -0.036419 0.018981 0.010708
3.51524 4.74841 15.16418 -0.036419 0.018981 0.010708
6.83105 9.15891 21.21866 -0.039043 0.013408 0.028825
3.22582 4.20861 21.21866 -0.039043 0.013408 0.028825
3.18385 8.19546 19.00249 0.030893 -0.060336 0.079647
4.03103 1.43652 12.77948 -0.042993 0.153373 0.058421
6.78908 3.24516 19.00249 0.030893 -0.060336 0.079647
0.42580 6.38681 12.77948 -0.042993 0.153373 0.058421
0.82236 2.44176 18.81916 -0.158608 0.035419 0.019541
6.55194 7.25165 12.26799 0.131706 -0.171416 0.040753
4.42760 7.39206 18.81916 -0.158608 0.035419 0.019541
2.94671 2.30135 12.26799 0.131706 -0.171416 0.040753
3.20408 8.69659 20.49669 -0.005732 -0.050098 -0.026230
4.21631 0.18505 12.06514 0.021342 -0.028745 0.075726
6.80931 3.74629 20.49669 -0.005732 -0.050098 -0.026230
0.61108 5.13534 12.06514 0.021342 -0.028745 0.075726
3.13942 9.38651 18.18571 -0.007526 0.025336 -0.064433
3.67135 1.05729 14.25529 -0.008039 0.038587 -0.065447
6.74465 4.43622 18.18571 -0.007526 0.025336 -0.064433
0.06612 6.00758 14.25529 -0.008039 0.038587 -0.065447
2.00278 7.31245 18.85046 0.126103 0.037811 -0.012376
5.30845 2.24567 12.85089 -0.129079 -0.072461 -0.025103
5.60802 2.36216 18.85046 0.126103 0.037811 -0.012376
1.70321 7.19596 12.85089 -0.129079 -0.072461 -0.025103
1.21130 0.61579 16.60304 0.023389 -0.044407 -0.001389
5.59401 8.67215 14.14467 0.033040 -0.020799 -0.026586
4.81653 5.56609 16.60304 0.023389 -0.044407 -0.001389
1.98878 3.72186 14.14467 0.033040 -0.020799 -0.026586
1.90556 4.97651 16.60083 0.011337 -0.010352 -0.009198
4.95408 4.69750 13.80416 -0.027702 -0.061409 -0.022666
5.51079 0.02622 16.60083 0.011337 -0.010352 -0.009198
1.34885 9.64780 13.80416 -0.027702 -0.061409 -0.022666
0.66475 7.79612 15.92608 0.099421 0.043623 0.000921
6.81856 1.87432 14.81155 0.157647 0.048104 0.045431
4.26998 2.84582 15.92608 0.099421 0.043623 0.000921
3.21332 6.82461 14.81155 0.157647 0.048104 0.045431
1.17185 0.59248 20.68245 -0.018242 -0.010854 0.059876
1.11744 7.84830 21.95770 0.041988 0.066930 -0.000425
4.77709 5.54278 20.68245 -0.018242 -0.010854 0.059876
4.72268 2.89801 21.95770 0.041988 0.066930 -0.000425
1.63823 5.50733 20.65663 0.020419 0.008706 -0.002939
1.72572 2.94966 21.98068 0.028799 -0.131193 -0.031831
5.24346 0.55703 20.65663 0.020419 0.008706 -0.002939
5.33096 7.89996 21.98068 0.028799 -0.131193 -0.031831
3.12889 5.25375 23.10150 0.125431 0.080119 -0.191126
3.23244 3.40934 19.38115 0.019931 0.004451 0.001027
6.73413 0.30346 23.10150 0.125431 0.080119 -0.191126
6.83767 8.35964 19.38115 0.019931 0.004451 0.001027
1.00117 1.39668 17.14187 -0.007850 0.042074 0.012189
5.98673 8.07821 13.38330 -0.006013 -0.005140 0.006172
4.60640 6.34697 17.14187 -0.007850 0.042074 0.012189
2.38150 3.12791 13.38330 -0.006013 -0.005140 0.006172
1.92864 0.13900 17.06729 -0.025865 0.006048 -0.008244
4.97733 9.25027 13.62816 0.022026 0.011494 -0.146689
5.53387 5.08929 17.06729 -0.025865 0.006048 -0.008244
1.37210 4.29998 13.62816 0.022026 0.011494 -0.146689
1.19090 4.56368 16.07503 -0.023277 0.019729 -0.044828
5.81119 5.18656 13.93543 0.033008 0.013120 0.023672
4.79613 9.51398 16.07503 -0.023277 0.019729 -0.044828
2.20596 0.23627 13.93543 0.033008 0.013120 0.023672
1.62689 5.91606 16.64984 -0.008281 0.012994 0.007633
5.12013 3.89521 13.23484 -0.000578 0.015155 0.031560
5.23213 0.96577 16.64984 -0.008281 0.012994 0.007633
1.51490 8.84550 13.23484 -0.000578 0.015155 0.031560
1.60791 7.84192 15.63522 -0.108195 0.010856 0.047365
6.23091 1.98806 13.95526 -0.035348 0.013309 -0.045263
5.21314 2.89163 15.63522 -0.108195 0.010856 0.047365
2.62568 6.93835 13.95526 -0.035348 0.013309 -0.045263
0.31233 7.07599 15.24563 -0.015604 -0.006391 0.010632
0.45783 2.32270 14.58819 -0.068864 -0.019529 0.010255
3.91756 2.12570 15.24563 -0.015604 -0.006391 0.010632
4.06307 7.27299 14.58819 -0.068864 -0.019529 0.010255
1.01856 1.18870 19.88315 0.020475 0.012853 -0.024415
1.05474 6.93752 21.56695 -0.016887 -0.064560 -0.023092
4.62380 6.13900 19.88315 0.020475 0.012853 -0.024415
4.65998 1.98722 21.56695 -0.016887 -0.064560 -0.023092
1.98166 0.04958 20.48060 0.016466 0.004137 -0.001303
1.95682 8.16860 21.51441 -0.013219 -0.000033 0.020897
5.58690 4.99987 20.48060 0.016466 0.004137 -0.001303
5.56205 3.21830 21.51441 -0.013219 -0.000033 0.020897
0.82812 4.95926 20.46717 -0.006992 -0.005869 -0.001932
0.87866 3.23347 21.54071 -0.030221 0.024799 -0.017139
4.43335 0.00896 20.46717 -0.006992 -0.005869 -0.001932
4.48389 8.18376 21.54071 -0.030221 0.024799 -0.017139
1.80165 6.08469 19.83718 -0.004785 0.001303 0.002752
1.75213 1.99458 21.70673 0.000030 0.111921 0.054584
5.40688 1.13440 19.83718 -0.004785 0.001303 0.002752
5.35737 6.94487 21.70673 0.000030 0.111921 0.054584
2.66574 6.11144 23.06730 -0.036073 -0.000456 0.034697
2.41216 3.21310 18.87178 -0.006254 -0.000370 -0.012635
6.27097 1.16114 23.06730 -0.036073 -0.000456 0.034697
6.01739 8.16340 18.87178 -0.006254 -0.000370 -0.012635
6.32646 9.69803 23.82060 -0.076412 -0.102613 0.121129
0.41189 8.05111 18.86727 0.000653 -0.007608 0.000874
2.72123 4.74773 23.82060 -0.076412 -0.102613 0.121129
4.01712 3.10082 18.86727 0.000653 -0.007608 0.000874
-----------------------------------------------------------------------------------
total drift: -0.004357 0.003227 -0.001750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9281887576 eV
energy without entropy= -504.9281887576 energy(sigma->0) = -504.92818876
d Force = 0.1986079E-02[ 0.194E-02, 0.203E-02] d Energy = 0.1996767E-02-0.107E-04
d Force =-0.3379493E+01[-0.338E+01,-0.338E+01] d Ewald =-0.3379492E+01-0.797E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001997 1 .order -0.001986 -0.002033 -0.001939
(g-gl).g = 0.448E-01 g.g = 0.449E-01 gl.gl = 0.118E-01
g(Force) = 0.449E-01 g(Stress)= 0.000E+00 ortho =-0.781E-04
gamma = 3.78547
trial = 0.04560
opt step = 0.18239 (harmonic = 0.98935) maximal distance =0.00570263
next E = -504.948247 (d E = -0.02206)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3481766E-02 (-0.8196627E-01)
number of electron 319.9999999 magnetization
augmentation part 24.2764133 magnetization
free energy = -0.499532311427E+03 energy without entropy= -0.499532311427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1703213E-02 (-0.1869994E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2757011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
0.9198
free energy = -0.499534014639E+03 energy without entropy= -0.499534014639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8153771E-04 (-0.4402021E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2761971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
1.0035 1.7512
free energy = -0.499533933102E+03 energy without entropy= -0.499533933102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2341037E-04 (-0.3236970E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2765033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.0877 0.9294 0.9294
free energy = -0.499533909691E+03 energy without entropy= -0.499533909691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1330591E-05 (-0.5426540E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2765033 magnetization
free energy = -0.499533908361E+03 energy without entropy= -0.499533908361E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6546 2 -41.6546 3 -44.6345 4 -44.6345 5-100.0716
6 -96.3072 7-100.0716 8 -96.3072 9 -79.8355 10 -75.8953
11 -79.8355 12 -75.8953 13 -80.1623 14 -75.7049 15 -80.1623
16 -75.7049 17 -79.4103 18 -76.3062 19 -79.4103 20 -76.3062
21 -79.7638 22 -76.1843 23 -79.7638 24 -76.1843 25 -78.4910
26 -77.1492 27 -78.4910 28 -77.1492 29 -78.5408 30 -76.7783
31 -78.5408 32 -76.7783 33 -77.4890 34 -77.3650 35 -77.4890
36 -77.3650 37 -80.7767 38 -80.6758 39 -80.7767 40 -80.6758
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46 -79.8774 47 -81.4892 48 -79.8774 49 -42.4803 50 -39.5545
51 -42.4803 52 -39.5545 53 -42.2249 54 -40.5380 55 -42.2249
56 -40.5380 57 -42.2432 58 -40.1027 59 -42.2432 60 -40.1027
61 -42.1952 62 -39.9855 63 -42.1952 64 -39.9855 65 -41.3707
66 -39.7670 67 -41.3707 68 -39.7670 69 -39.9047 70 -41.0814
71 -39.9047 72 -41.0814 73 -43.7190 74 -44.1618 75 -43.7190
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81 -44.0795 82 -44.0425 83 -44.0795 84 -44.0425 85 -43.5021
86 -44.0548 87 -43.5021 88 -44.0548 89 -45.2699 90 -43.2722
91 -45.2699 92 -43.2722 93 -45.3647 94 -43.2165 95 -45.3647
96 -43.2165
E-fermi : -1.9222 XC(G=0): -4.2054 alpha+bet : -3.1374
Fermi energy: -1.9221714214
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288532
Edisp (eV): -5.39977
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80831.52191 81288.79299-87874.67888 -408.94169 296.47086 393.86115
Hartree 85608.68296 85938.15192-80061.06551 -244.64845 136.36721 233.94086
E(xc) -1470.93140 -1470.28976 -1473.59287 -0.75581 0.86441 1.15891
Local ************************163573.69722 628.45046 -394.61966 -596.98836
n-local -843.03050 -834.13551 -858.47194 -2.31511 -1.16101 0.77214
augment 207.63568 208.10799 219.68470 1.58721 -2.53709 -1.83111
Kinetic 6079.55700 6072.21097 6265.19375 25.92534 -34.91016 -30.97782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86453 -6.79252 -6.03472 0.13283 -0.04293 -0.03905
-------------------------------------------------------------------------------------
Total 3.47226 1.27240 -2.52959 -0.56521 0.43163 -0.10327
in kB 2.99727 1.09834 -2.18355 -0.48789 0.37258 -0.08915
external pressure = 0.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.207E+02 -.632E+02 0.119E+02 -.230E+02 0.711E+02 -.114E+02 0.221E+01 -.786E+01 -.518E+00 -.231E-03 0.351E-03 -.230E-03
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0.267E+02 0.245E+02 0.774E+02 -.287E+02 -.282E+02 -.807E+02 0.199E+01 0.368E+01 0.337E+01 0.867E-04 0.162E-03 -.570E-03
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0.267E+02 0.245E+02 0.774E+02 -.287E+02 -.282E+02 -.807E+02 0.199E+01 0.368E+01 0.337E+01 0.867E-04 0.162E-03 -.570E-03
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0.249E+01 -.198E+02 -.448E+02 -.358E+01 0.240E+02 0.392E+02 0.114E+01 -.422E+01 0.559E+01 -.169E-03 -.381E-04 0.592E-04
0.197E+02 0.607E+02 -.143E+03 -.202E+02 -.678E+02 0.140E+03 0.541E+00 0.706E+01 0.293E+01 0.395E-04 0.299E-03 -.593E-03
0.249E+01 -.198E+02 -.448E+02 -.358E+01 0.240E+02 0.392E+02 0.114E+01 -.422E+01 0.559E+01 -.169E-03 -.380E-04 0.592E-04
0.197E+02 0.607E+02 -.143E+03 -.202E+02 -.678E+02 0.140E+03 0.541E+00 0.706E+01 0.293E+01 0.395E-04 0.299E-03 -.593E-03
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0.481E+02 0.155E+02 -.106E+03 -.543E+02 -.197E+02 0.105E+03 0.611E+01 0.411E+01 0.134E+01 -.737E-04 -.147E-04 -.344E-03
0.506E+02 -.168E+02 -.148E+03 -.570E+02 0.190E+02 0.145E+03 0.643E+01 -.221E+01 0.325E+01 -.155E-03 -.802E-04 -.768E-03
0.481E+02 0.155E+02 -.106E+03 -.543E+02 -.197E+02 0.105E+03 0.611E+01 0.411E+01 0.134E+01 -.737E-04 -.147E-04 -.344E-03
0.506E+02 -.168E+02 -.148E+03 -.570E+02 0.190E+02 0.145E+03 0.643E+01 -.221E+01 0.325E+01 -.155E-03 -.803E-04 -.768E-03
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-.148E+02 0.665E+02 -.156E+03 0.151E+02 -.739E+02 0.154E+03 -.240E+00 0.743E+01 0.201E+01 0.412E-04 -.206E-03 -.776E-03
0.351E+02 -.719E+02 -.189E+03 -.389E+02 0.793E+02 0.189E+03 0.382E+01 -.743E+01 0.420E+00 0.492E-04 0.172E-03 -.994E-03
0.390E+02 0.106E+02 -.410E+01 -.456E+02 -.121E+02 -.335E-01 0.668E+01 0.152E+01 0.409E+01 0.661E-04 0.231E-04 0.132E-03
0.351E+02 -.719E+02 -.189E+03 -.389E+02 0.793E+02 0.189E+03 0.382E+01 -.743E+01 0.420E+00 0.492E-04 0.172E-03 -.994E-03
0.390E+02 0.106E+02 -.410E+01 -.456E+02 -.121E+02 -.335E-01 0.668E+01 0.152E+01 0.409E+01 0.661E-04 0.231E-04 0.132E-03
0.335E+02 0.424E+02 -.249E+03 -.370E+02 -.471E+02 0.255E+03 0.340E+01 0.466E+01 -.630E+01 -.712E-04 -.194E-04 -.358E-03
-.336E+02 0.191E+02 -.506E+01 0.399E+02 -.216E+02 0.942E+00 -.631E+01 0.243E+01 0.408E+01 0.492E-05 -.484E-04 0.213E-03
0.335E+02 0.424E+02 -.249E+03 -.370E+02 -.471E+02 0.255E+03 0.340E+01 0.466E+01 -.630E+01 -.712E-04 -.194E-04 -.358E-03
-.336E+02 0.191E+02 -.506E+01 0.399E+02 -.216E+02 0.942E+00 -.631E+01 0.243E+01 0.408E+01 0.494E-05 -.484E-04 0.213E-03
-----------------------------------------------------------------------------------------------
-.148E+01 0.125E+02 0.175E+03 0.163E-12 -.522E-12 -.361E-12 0.147E+01 -.125E+02 -.175E+03 0.226E-02 -.147E-01 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12029 9.69830 15.16333 -0.044096 0.028526 0.018867
3.51506 4.74800 15.16333 -0.044096 0.028526 0.018867
6.83260 9.15898 21.21720 -0.057862 0.016494 0.044137
3.22736 4.20869 21.21720 -0.057862 0.016494 0.044137
3.18394 8.19454 19.00278 0.030936 -0.010312 0.052602
4.03067 1.43586 12.78110 -0.015200 0.106107 0.041602
6.78918 3.24424 19.00278 0.030936 -0.010312 0.052602
0.42543 6.38616 12.78110 -0.015200 0.106107 0.041602
0.82299 2.44188 18.81899 -0.167473 0.022173 0.027032
6.55238 7.24855 12.26671 0.105025 -0.154077 0.033498
4.42823 7.39218 18.81899 -0.167473 0.022173 0.027032
2.94714 2.29825 12.26671 0.105025 -0.154077 0.033498
3.20357 8.69636 20.49613 -0.000694 -0.055852 -0.004987
4.21802 0.18230 12.06942 0.017043 -0.014996 0.085637
6.80881 3.74606 20.49613 -0.000694 -0.055852 -0.004987
0.61279 5.13259 12.06942 0.017043 -0.014996 0.085637
3.13991 9.38614 18.18621 -0.010748 0.011873 -0.062992
3.67015 1.05840 14.25642 -0.014115 0.045399 -0.044841
6.74515 4.43584 18.18621 -0.010748 0.011873 -0.062992
0.06491 6.00870 14.25642 -0.014115 0.045399 -0.044841
2.00223 7.31263 18.85050 0.130592 0.023002 -0.013028
5.30759 2.24515 12.85124 -0.118587 -0.063137 -0.018773
5.60746 2.36234 18.85050 0.130592 0.023002 -0.013028
1.70236 7.19544 12.85124 -0.118587 -0.063137 -0.018773
1.21084 0.61570 16.60310 0.019648 -0.035973 0.001345
5.59375 8.67359 14.14197 0.036458 -0.024091 -0.028653
4.81608 5.56599 16.60310 0.019648 -0.035973 0.001345
1.98851 3.72330 14.14197 0.036458 -0.024091 -0.028653
1.90510 4.97666 16.59975 0.010417 -0.010497 -0.011821
4.95419 4.69675 13.80501 -0.026938 -0.055255 -0.022234
5.51033 0.02636 16.59975 0.010417 -0.010497 -0.011821
1.34895 9.64704 13.80501 -0.026938 -0.055255 -0.022234
0.66444 7.79692 15.92768 0.081033 0.031161 -0.011177
6.81961 1.87537 14.81159 0.131435 0.037894 0.035149
4.26968 2.84663 15.92768 0.081033 0.031161 -0.011177
3.21438 6.82566 14.81159 0.131435 0.037894 0.035149
1.17180 0.59267 20.68288 -0.022559 -0.011286 0.065154
1.11725 7.84873 21.95768 0.038212 0.053228 -0.002446
4.77704 5.54297 20.68288 -0.022559 -0.011286 0.065154
4.72249 2.89844 21.95768 0.038212 0.053228 -0.002446
1.63841 5.50736 20.65665 0.018665 0.013835 -0.011517
1.72528 2.94960 21.98108 0.020366 -0.109115 -0.038678
5.24365 0.55706 20.65665 0.018665 0.013835 -0.011517
5.33052 7.89990 21.98108 0.020366 -0.109115 -0.038678
3.12921 5.25467 23.10102 0.116991 0.074239 -0.181995
3.23250 3.40925 19.38117 0.023180 0.002733 -0.004077
6.73444 0.30438 23.10102 0.116991 0.074239 -0.181995
6.83773 8.35955 19.38117 0.023180 0.002733 -0.004077
1.00157 1.39714 17.14164 -0.008915 0.038986 0.006762
5.98716 8.07683 13.38408 -0.011217 0.002408 0.004719
4.60681 6.34743 17.14164 -0.008915 0.038986 0.006762
2.38193 3.12653 13.38408 -0.011217 0.002408 0.004719
1.92784 0.13909 17.06774 -0.018921 -0.000582 -0.005617
4.97909 9.25065 13.62065 0.027864 0.005752 -0.148167
5.53307 5.08938 17.06774 -0.018921 -0.000582 -0.005617
1.37386 4.30035 13.62065 0.027864 0.005752 -0.148167
1.19027 4.56494 16.07323 -0.023090 0.020920 -0.044591
5.81089 5.18653 13.93662 0.032824 0.008996 0.021212
4.79550 9.51524 16.07323 -0.023090 0.020920 -0.044591
2.20566 0.23623 13.93662 0.032824 0.008996 0.021212
1.62660 5.91616 16.65058 -0.006994 0.011684 0.006306
5.11979 3.89460 13.23562 0.005176 0.012752 0.027828
5.23184 0.96587 16.65058 -0.006994 0.011684 0.006306
1.51456 8.84490 13.23562 0.005176 0.012752 0.027828
1.60711 7.84329 15.63625 -0.095749 0.010910 0.045214
6.23173 1.98901 13.95531 -0.034948 0.009270 -0.035022
5.21234 2.89299 15.63625 -0.095749 0.010910 0.045214
2.62650 6.93930 13.95531 -0.034948 0.009270 -0.035022
0.31173 7.07664 15.24646 -0.010297 0.000673 0.020617
0.45795 2.32374 14.58703 -0.047182 -0.009275 0.009870
3.91697 2.12635 15.24646 -0.010297 0.000673 0.020617
4.06319 7.27404 14.58703 -0.047182 -0.009275 0.009870
1.01816 1.18917 19.88384 0.030243 0.008474 -0.028036
1.05503 6.93788 21.56650 -0.020195 -0.061639 -0.017915
4.62340 6.13946 19.88384 0.030243 0.008474 -0.028036
4.66026 1.98759 21.56650 -0.020195 -0.061639 -0.017915
1.98160 0.04924 20.48247 0.018915 0.009141 -0.012177
1.95675 8.16833 21.51471 -0.003800 0.006731 0.018839
5.58683 4.99953 20.48247 0.018915 0.009141 -0.012177
5.56198 3.21803 21.51471 -0.003800 0.006731 0.018839
0.82815 4.95971 20.46680 -0.004845 -0.006893 -0.000347
0.87821 3.23271 21.54000 -0.018960 0.028246 -0.009579
4.43339 0.00941 20.46680 -0.004845 -0.006893 -0.000347
4.48344 8.18301 21.54000 -0.018960 0.028246 -0.009579
1.80149 6.08510 19.83711 -0.005269 -0.003199 0.007931
1.75155 1.99487 21.70758 0.004879 0.094456 0.053040
5.40672 1.13481 19.83711 -0.005269 -0.003199 0.007931
5.35679 6.94516 21.70758 0.004879 0.094456 0.053040
2.66474 6.11201 23.06794 -0.032021 -0.016945 0.038873
2.41219 3.21338 18.87164 -0.003342 -0.000814 -0.013310
6.26997 1.16171 23.06794 -0.032021 -0.016945 0.038873
6.01743 8.16367 18.87164 -0.003342 -0.000814 -0.013310
6.32778 9.69605 23.81920 -0.071605 -0.085525 0.106659
0.41238 8.05079 18.86787 -0.004276 -0.006596 -0.000912
2.72255 4.74576 23.81920 -0.071605 -0.085525 0.106659
4.01761 3.10050 18.86787 -0.004276 -0.006596 -0.000912
-----------------------------------------------------------------------------------
total drift: -0.007300 -0.008084 0.005274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9336785145 eV
energy without entropy= -504.9336785145 energy(sigma->0) = -504.93367851
d Force = 0.5482288E-02[ 0.515E-02, 0.582E-02] d Energy = 0.5489757E-02-0.747E-05
d Force =-0.1012041E+02[-0.101E+02,-0.101E+02] d Ewald =-0.1012040E+02-0.757E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1436331E-02 (-0.3291397E+00)
number of electron 319.9999999 magnetization
augmentation part 24.2773635 magnetization
free energy = -0.499535346023E+03 energy without entropy= -0.499535346023E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.7025112E-02 (-0.7628758E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2763641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
0.9129
free energy = -0.499542371135E+03 energy without entropy= -0.499542371135E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3515381E-03 (-0.1744622E-03)
number of electron 319.9999999 magnetization
augmentation part 24.2770692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
0.9938 1.7528
free energy = -0.499542019597E+03 energy without entropy= -0.499542019597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1018269E-03 (-0.1352319E-03)
number of electron 319.9999999 magnetization
augmentation part 24.2776031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
2.0304 0.9283 0.9283
free energy = -0.499541917770E+03 energy without entropy= -0.499541917770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1365108E-04 (-0.2238969E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2774045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.4009 1.0371 1.0371 0.8689
free energy = -0.499541904119E+03 energy without entropy= -0.499541904119E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4931368E-05 (-0.6410262E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2774045 magnetization
free energy = -0.499541909050E+03 energy without entropy= -0.499541909050E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6549 2 -41.6549 3 -44.6314 4 -44.6314 5-100.0702
6 -96.3139 7-100.0702 8 -96.3139 9 -79.8413 10 -75.9044
11 -79.8413 12 -75.9044 13 -80.1640 14 -75.7081 15 -80.1640
16 -75.7081 17 -79.3915 18 -76.3170 19 -79.3915 20 -76.3170
21 -79.7715 22 -76.1890 23 -79.7715 24 -76.1890 25 -78.4862
26 -77.1418 27 -78.4862 28 -77.1418 29 -78.5355 30 -76.7865
31 -78.5355 32 -76.7865 33 -77.4913 34 -77.3610 35 -77.4913
36 -77.3610 37 -80.7783 38 -80.6817 39 -80.7783 40 -80.6817
41 -80.6866 42 -80.5764 43 -80.6866 44 -80.5764 45 -81.4759
46 -79.8808 47 -81.4759 48 -79.8808 49 -42.4731 50 -39.5760
51 -42.4731 52 -39.5760 53 -42.2223 54 -40.4994 55 -42.2223
56 -40.4994 57 -42.2345 58 -40.1101 59 -42.2345 60 -40.1101
61 -42.1918 62 -39.9969 63 -42.1918 64 -39.9969 65 -41.3796
66 -39.7661 67 -41.3796 68 -39.7661 69 -39.8974 70 -41.0890
71 -39.8974 72 -41.0890 73 -43.7214 74 -44.1616 75 -43.7214
76 -44.1616 77 -44.1585 78 -44.0419 79 -44.1585 80 -44.0419
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288522
Edisp (eV): -5.40059
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80853.17377 81310.28064-87897.65856 -410.74384 291.92418 396.54842
Hartree 85628.71428 85959.63096-80082.53161 -245.85138 133.98877 234.84682
E(xc) -1470.96377 -1470.31058 -1473.62027 -0.75457 0.85168 1.17610
Local ************************163617.93853 631.49843 -387.83365 -600.20546
n-local -842.88819 -834.22611 -858.47592 -2.37260 -1.26197 0.80635
augment 207.65186 208.10225 219.70387 1.58269 -2.53494 -1.85332
Kinetic 6079.63150 6072.26313 6265.47679 25.92513 -34.69633 -31.45561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86257 -6.79359 -6.03240 0.13170 -0.04297 -0.03753
-------------------------------------------------------------------------------------
Total 3.69817 1.22323 -2.46092 -0.58445 0.39477 -0.17423
in kB 3.19227 1.05589 -2.12427 -0.50450 0.34077 -0.15040
external pressure = 0.71 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.607E+02 -.332E+02 0.112E+03 0.676E+02 0.369E+02 -.114E+03 -.691E+01 -.365E+01 0.177E+01 -.147E-03 -.898E-04 -.117E-02
0.267E+02 0.243E+02 0.772E+02 -.286E+02 -.279E+02 -.805E+02 0.198E+01 0.365E+01 0.335E+01 -.331E-03 -.425E-03 -.128E-02
-.607E+02 -.332E+02 0.112E+03 0.676E+02 0.369E+02 -.114E+03 -.691E+01 -.365E+01 0.177E+01 -.147E-03 -.899E-04 -.117E-02
0.254E+01 -.198E+02 -.449E+02 -.362E+01 0.240E+02 0.393E+02 0.114E+01 -.422E+01 0.558E+01 -.188E-03 0.510E-04 0.370E-04
0.196E+02 0.606E+02 -.143E+03 -.202E+02 -.678E+02 0.140E+03 0.532E+00 0.705E+01 0.293E+01 0.529E-04 0.796E-04 -.745E-03
0.254E+01 -.198E+02 -.449E+02 -.362E+01 0.240E+02 0.393E+02 0.114E+01 -.422E+01 0.558E+01 -.188E-03 0.510E-04 0.370E-04
0.196E+02 0.606E+02 -.143E+03 -.202E+02 -.678E+02 0.140E+03 0.532E+00 0.705E+01 0.293E+01 0.529E-04 0.796E-04 -.745E-03
-.487E+02 0.154E+02 -.108E+03 0.549E+02 -.195E+02 0.107E+03 -.615E+01 0.412E+01 0.139E+01 0.816E-04 -.314E-03 -.468E-04
-.478E+02 -.202E+02 -.149E+03 0.540E+02 0.226E+02 0.146E+03 -.620E+01 -.241E+01 0.314E+01 -.108E-03 0.667E-04 -.674E-03
-.487E+02 0.154E+02 -.108E+03 0.549E+02 -.195E+02 0.107E+03 -.615E+01 0.412E+01 0.139E+01 0.816E-04 -.314E-03 -.468E-04
-.478E+02 -.202E+02 -.149E+03 0.540E+02 0.226E+02 0.146E+03 -.620E+01 -.241E+01 0.314E+01 -.108E-03 0.667E-04 -.674E-03
0.482E+02 0.155E+02 -.106E+03 -.544E+02 -.197E+02 0.105E+03 0.612E+01 0.411E+01 0.135E+01 0.359E-04 0.468E-04 -.282E-03
0.505E+02 -.167E+02 -.148E+03 -.569E+02 0.189E+02 0.145E+03 0.641E+01 -.219E+01 0.326E+01 -.594E-04 -.144E-03 -.645E-03
0.482E+02 0.155E+02 -.106E+03 -.544E+02 -.197E+02 0.105E+03 0.612E+01 0.411E+01 0.135E+01 0.359E-04 0.468E-04 -.282E-03
0.505E+02 -.167E+02 -.148E+03 -.569E+02 0.189E+02 0.145E+03 0.641E+01 -.219E+01 0.326E+01 -.594E-04 -.144E-03 -.645E-03
-.278E+01 -.148E+02 -.419E+02 0.390E+01 0.187E+02 0.364E+02 -.114E+01 -.384E+01 0.547E+01 0.324E-04 0.105E-04 0.102E-03
-.148E+02 0.666E+02 -.156E+03 0.151E+02 -.740E+02 0.154E+03 -.237E+00 0.746E+01 0.202E+01 -.319E-04 0.349E-04 -.644E-03
-.278E+01 -.148E+02 -.419E+02 0.390E+01 0.187E+02 0.364E+02 -.114E+01 -.384E+01 0.547E+01 0.324E-04 0.105E-04 0.102E-03
-.148E+02 0.666E+02 -.156E+03 0.151E+02 -.740E+02 0.154E+03 -.237E+00 0.746E+01 0.202E+01 -.319E-04 0.349E-04 -.644E-03
0.353E+02 -.717E+02 -.189E+03 -.391E+02 0.791E+02 0.189E+03 0.383E+01 -.740E+01 0.401E+00 0.484E-04 0.304E-03 -.117E-02
0.389E+02 0.105E+02 -.408E+01 -.456E+02 -.120E+02 -.615E-01 0.668E+01 0.152E+01 0.409E+01 0.757E-04 0.563E-04 0.230E-03
0.353E+02 -.717E+02 -.189E+03 -.391E+02 0.791E+02 0.189E+03 0.383E+01 -.740E+01 0.401E+00 0.484E-04 0.304E-03 -.117E-02
0.389E+02 0.105E+02 -.408E+01 -.456E+02 -.120E+02 -.615E-01 0.668E+01 0.152E+01 0.409E+01 0.757E-04 0.563E-04 0.230E-03
0.332E+02 0.428E+02 -.248E+03 -.367E+02 -.475E+02 0.255E+03 0.337E+01 0.469E+01 -.626E+01 -.922E-04 -.869E-04 -.410E-03
-.336E+02 0.191E+02 -.523E+01 0.398E+02 -.216E+02 0.113E+01 -.631E+01 0.243E+01 0.407E+01 0.259E-04 -.333E-04 0.355E-03
0.332E+02 0.428E+02 -.248E+03 -.367E+02 -.475E+02 0.255E+03 0.337E+01 0.469E+01 -.626E+01 -.923E-04 -.869E-04 -.410E-03
-.336E+02 0.191E+02 -.523E+01 0.398E+02 -.216E+02 0.113E+01 -.631E+01 0.243E+01 0.407E+01 0.259E-04 -.333E-04 0.355E-03
-----------------------------------------------------------------------------------------------
-.206E+01 0.144E+02 0.176E+03 -.419E-12 0.373E-12 -.527E-11 0.205E+01 -.144E+02 -.176E+03 -.178E-02 0.232E-02 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11993 9.69750 15.16163 -0.059710 0.046996 0.034756
3.51470 4.74720 15.16163 -0.059710 0.046996 0.034756
6.83569 9.15913 21.21427 -0.095420 0.022383 0.074067
3.23046 4.20883 21.21427 -0.095420 0.022383 0.074067
3.18413 8.19269 19.00337 0.030922 0.087249 -0.001399
4.02994 1.43456 12.78434 0.040341 0.014093 0.006397
6.78937 3.24239 19.00337 0.030922 0.087249 -0.001399
0.42470 6.38485 12.78434 0.040341 0.014093 0.006397
0.82425 2.44213 18.81864 -0.186610 -0.003866 0.042749
6.55325 7.24234 12.26417 0.049849 -0.116037 0.016762
4.42948 7.39242 18.81864 -0.186610 -0.003866 0.042749
2.94801 2.29205 12.26417 0.049849 -0.116037 0.016762
3.20257 8.69590 20.49500 0.009465 -0.067583 0.038568
4.22143 0.17681 12.07797 0.006422 0.019154 0.103303
6.80780 3.74560 20.49500 0.009465 -0.067583 0.038568
0.61620 5.12710 12.07797 0.006422 0.019154 0.103303
3.14090 9.38539 18.18722 -0.017549 -0.012832 -0.061581
3.66774 1.06063 14.25869 -0.023060 0.058941 -0.009718
6.74614 4.43510 18.18722 -0.017549 -0.012832 -0.061581
0.06250 6.01093 14.25869 -0.023060 0.058941 -0.009718
2.00111 7.31299 18.85058 0.141162 -0.005892 -0.013368
5.30589 2.24410 12.85195 -0.094271 -0.043530 -0.007410
5.60635 2.36270 18.85058 0.141162 -0.005892 -0.013368
1.70065 7.19440 12.85195 -0.094271 -0.043530 -0.007410
1.20992 0.61552 16.60321 0.012160 -0.019353 0.007593
5.59322 8.67648 14.13657 0.041720 -0.031788 -0.026572
4.81516 5.56581 16.60321 0.012160 -0.019353 0.007593
1.98799 3.72618 14.13657 0.041720 -0.031788 -0.026572
1.90417 4.97695 16.59760 0.009068 -0.012383 -0.015441
4.95439 4.69524 13.80673 -0.025077 -0.042683 -0.021254
5.50941 0.02666 16.59760 0.009068 -0.012383 -0.015441
1.34916 9.64554 13.80673 -0.025077 -0.042683 -0.021254
0.66384 7.79853 15.93087 0.046674 0.005080 -0.037784
6.82171 1.87746 14.81169 0.080511 0.017544 0.016672
4.26907 2.84823 15.93087 0.046674 0.005080 -0.037784
3.21648 6.82776 14.81169 0.080511 0.017544 0.016672
1.17170 0.59306 20.68375 -0.030331 -0.012878 0.074617
1.11687 7.84959 21.95765 0.031394 0.025212 -0.006337
4.77693 5.54335 20.68375 -0.030331 -0.012878 0.074617
4.72211 2.89930 21.95765 0.031394 0.025212 -0.006337
1.63879 5.50741 20.65668 0.015606 0.023961 -0.027422
1.72440 2.94948 21.98188 0.003544 -0.065438 -0.051556
5.24402 0.55712 20.65668 0.015606 0.023961 -0.027422
5.32964 7.89977 21.98188 0.003544 -0.065438 -0.051556
3.12984 5.25651 23.10007 0.099426 0.063701 -0.163239
3.23261 3.40908 19.38120 0.029742 -0.001208 -0.014150
6.73508 0.30621 23.10007 0.099426 0.063701 -0.163239
6.83785 8.35938 19.38120 0.029742 -0.001208 -0.014150
1.00238 1.39806 17.14119 -0.011130 0.032047 -0.004219
5.98802 8.07407 13.38563 -0.020954 0.016061 0.000869
4.60762 6.34836 17.14119 -0.011130 0.032047 -0.004219
2.38278 3.12377 13.38563 -0.020954 0.016061 0.000869
1.92623 0.13927 17.06864 -0.005271 -0.013926 -0.000359
4.98261 9.25140 13.60562 0.038858 -0.005812 -0.149645
5.53146 5.08957 17.06864 -0.005271 -0.013926 -0.000359
1.37738 4.30110 13.60562 0.038858 -0.005812 -0.149645
1.18901 4.56747 16.06962 -0.022892 0.022512 -0.044280
5.81029 5.18645 13.93901 0.031511 0.000104 0.016159
4.79424 9.51776 16.06962 -0.022892 0.022512 -0.044280
2.20505 0.23615 13.93901 0.031511 0.000104 0.016159
1.62603 5.91637 16.65206 -0.004615 0.009074 0.003843
5.11912 3.89338 13.23717 0.016390 0.007430 0.020285
5.23127 0.96608 16.65206 -0.004615 0.009074 0.003843
1.51388 8.84368 13.23717 0.016390 0.007430 0.020285
1.60551 7.84602 15.63831 -0.073369 0.010370 0.041787
6.23337 1.99091 13.95540 -0.034916 0.000917 -0.015552
5.21074 2.89573 15.63831 -0.073369 0.010370 0.041787
2.62813 6.94121 13.95540 -0.034916 0.000917 -0.015552
0.31053 7.07794 15.24813 0.000609 0.015783 0.041958
0.45819 2.32583 14.58470 -0.003358 0.011189 0.008971
3.91577 2.12764 15.24813 0.000609 0.015783 0.041958
4.06342 7.27612 14.58470 -0.003358 0.011189 0.008971
1.01736 1.19010 19.88521 0.049523 -0.000691 -0.034859
1.05559 6.93862 21.56560 -0.026978 -0.056223 -0.007410
4.62259 6.14040 19.88521 0.049523 -0.000691 -0.034859
4.66083 1.98833 21.56560 -0.026978 -0.056223 -0.007410
1.98147 0.04856 20.48620 0.023321 0.019062 -0.033573
1.95660 8.16778 21.51531 0.014837 0.019861 0.014925
5.58671 4.99885 20.48620 0.023321 0.019062 -0.033573
5.56184 3.21748 21.51531 0.014837 0.019861 0.014925
0.82822 4.96060 20.46607 -0.001124 -0.009636 0.002997
0.87731 3.23121 21.53858 0.002963 0.035029 0.005302
4.43346 0.01031 20.46607 -0.001124 -0.009636 0.002997
4.48254 8.18150 21.53858 0.002963 0.035029 0.005302
1.80117 6.08593 19.83698 -0.006139 -0.012315 0.018173
1.75039 1.99544 21.70926 0.014592 0.058884 0.049835
5.40641 1.13563 19.83698 -0.006139 -0.012315 0.018173
5.35563 6.94574 21.70926 0.014592 0.058884 0.049835
2.66274 6.11315 23.06924 -0.023748 -0.050839 0.047194
2.41226 3.21393 18.87136 0.002495 -0.001938 -0.014378
6.26798 1.16286 23.06924 -0.023748 -0.050839 0.047194
6.01749 8.16422 18.87136 0.002495 -0.001938 -0.014378
6.33043 9.69211 23.81639 -0.062149 -0.050980 0.077859
0.41335 8.05015 18.86909 -0.014439 -0.004808 -0.004131
2.72519 4.74182 23.81639 -0.062149 -0.050980 0.077859
4.01859 3.09985 18.86909 -0.014439 -0.004808 -0.004131
-----------------------------------------------------------------------------------
total drift: -0.004543 0.002053 -0.008569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9424959356 eV
energy without entropy= -504.9424959356 energy(sigma->0) = -504.94249594
d Force = 0.8769859E-02[ 0.725E-02, 0.103E-01] d Energy = 0.8817421E-02-0.476E-04
d Force =-0.2015990E+02[-0.201E+02,-0.202E+02] d Ewald =-0.2015982E+02-0.732E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1906620E-01 (-0.1316391E+01)
number of electron 319.9999998 magnetization
augmentation part 24.2788202 magnetization
free energy = -0.499522837923E+03 energy without entropy= -0.499522837923E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2813387E-01 (-0.3058218E-01)
number of electron 319.9999998 magnetization
augmentation part 24.2785338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
0.9203
free energy = -0.499550971790E+03 energy without entropy= -0.499550971790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1380062E-02 (-0.7204165E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2785434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
0.9834 1.7722
free energy = -0.499549591727E+03 energy without entropy= -0.499549591727E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4483479E-03 (-0.5409835E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2793105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
2.0243 0.9205 0.9205
free energy = -0.499549143379E+03 energy without entropy= -0.499549143379E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.5820883E-04 (-0.8991827E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2789904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.3635 1.0339 1.0339 0.8641
free energy = -0.499549085171E+03 energy without entropy= -0.499549085171E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1413659E-04 (-0.2684652E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2788559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.3879 1.1063 1.1063 0.9346 0.9346
free energy = -0.499549099307E+03 energy without entropy= -0.499549099307E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2356581E-05 (-0.1917564E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2788559 magnetization
free energy = -0.499549101664E+03 energy without entropy= -0.499549101664E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6542 2 -41.6542 3 -44.6251 4 -44.6251 5-100.0673
6 -96.3284 7-100.0673 8 -96.3284 9 -79.8518 10 -75.9276
11 -79.8518 12 -75.9276 13 -80.1679 14 -75.7117 15 -80.1679
16 -75.7117 17 -79.3536 18 -76.3376 19 -79.3536 20 -76.3376
21 -79.7861 22 -76.2009 23 -79.7861 24 -76.2009 25 -78.4755
26 -77.1244 27 -78.4755 28 -77.1244 29 -78.5250 30 -76.8029
31 -78.5250 32 -76.8029 33 -77.4925 34 -77.3537 35 -77.4925
36 -77.3537 37 -80.7809 38 -80.6931 39 -80.7809 40 -80.6931
41 -80.6835 42 -80.5614 43 -80.6835 44 -80.5614 45 -81.4491
46 -79.8871 47 -81.4491 48 -79.8871 49 -42.4580 50 -39.6146
51 -42.4580 52 -39.6146 53 -42.2165 54 -40.4149 55 -42.2165
56 -40.4149 57 -42.2165 58 -40.1245 59 -42.2165 60 -40.1245
61 -42.1836 62 -40.0192 63 -42.1836 64 -40.0192 65 -41.3963
66 -39.7639 67 -41.3963 68 -39.7639 69 -39.8825 70 -41.1041
71 -39.8825 72 -41.1041 73 -43.7260 74 -44.1608 75 -43.7260
76 -44.1608 77 -44.1629 78 -44.0659 79 -44.1629 80 -44.0659
81 -44.0799 82 -44.0031 83 -44.0799 84 -44.0031 85 -43.4891
86 -44.0683 87 -43.4891 88 -44.0683 89 -45.2185 90 -43.2793
91 -45.2185 92 -43.2793 93 -45.2971 94 -43.2165 95 -45.2971
96 -43.2165
E-fermi : -1.9198 XC(G=0): -4.2020 alpha+bet : -3.1374
Fermi energy: -1.9198126907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5112 2.00000
2 -28.4926 2.00000
3 -26.1459 2.00000
4 -26.1293 2.00000
5 -25.6961 2.00000
6 -25.6125 2.00000
7 -25.5164 2.00000
8 -25.4382 2.00000
9 -25.4078 2.00000
10 -25.1741 2.00000
11 -25.0645 2.00000
12 -25.0154 2.00000
13 -24.7754 2.00000
14 -24.7523 2.00000
15 -24.6081 2.00000
16 -24.5986 2.00000
17 -24.4039 2.00000
18 -24.3718 2.00000
19 -24.3077 2.00000
20 -24.2871 2.00000
21 -24.1097 2.00000
22 -24.0289 2.00000
23 -23.3036 2.00000
24 -23.2789 2.00000
25 -23.1925 2.00000
26 -23.1912 2.00000
27 -22.1636 2.00000
28 -22.1620 2.00000
29 -21.8974 2.00000
30 -21.8956 2.00000
31 -21.7431 2.00000
32 -21.6295 2.00000
33 -21.4991 2.00000
34 -21.3844 2.00000
35 -20.7194 2.00000
36 -20.5743 2.00000
37 -20.5545 2.00000
38 -20.5196 2.00000
39 -20.3655 2.00000
40 -20.3291 2.00000
41 -14.8128 2.00000
42 -14.4409 2.00000
43 -14.0291 2.00000
44 -13.9925 2.00000
45 -13.8397 2.00000
46 -13.7267 2.00000
47 -13.4810 2.00000
48 -13.1354 2.00000
49 -12.9153 2.00000
50 -12.8359 2.00000
51 -12.8169 2.00000
52 -12.8118 2.00000
53 -12.5818 2.00000
54 -12.5437 2.00000
55 -11.9729 2.00000
56 -11.8101 2.00000
57 -11.7942 2.00000
58 -11.6187 2.00000
59 -11.5957 2.00000
60 -11.2281 2.00000
61 -11.1549 2.00000
62 -11.1461 2.00000
63 -11.0975 2.00000
64 -10.9449 2.00000
65 -10.8801 2.00000
66 -10.8681 2.00000
67 -10.7211 2.00000
68 -10.6393 2.00000
69 -10.5294 2.00000
70 -10.4586 2.00000
71 -10.3490 2.00000
72 -10.2713 2.00000
73 -10.1715 2.00000
74 -10.1147 2.00000
75 -10.1106 2.00000
76 -9.9841 2.00000
77 -9.9757 2.00000
78 -9.7797 2.00000
79 -9.7517 2.00000
80 -9.7325 2.00000
81 -9.6744 2.00000
82 -9.6214 2.00000
83 -9.5239 2.00000
84 -9.3694 2.00000
85 -9.2088 2.00000
86 -8.8626 2.00000
87 -8.8405 2.00000
88 -8.6274 2.00000
89 -8.5138 2.00000
90 -8.4686 2.00000
91 -8.4288 2.00000
92 -8.3787 2.00000
93 -8.3254 2.00000
94 -8.3082 2.00000
95 -8.2343 2.00000
96 -8.2265 2.00000
97 -8.1509 2.00000
98 -8.1181 2.00000
99 -8.0078 2.00000
100 -7.9646 2.00000
101 -7.9482 2.00000
102 -7.9043 2.00000
103 -7.8968 2.00000
104 -7.8674 2.00000
105 -7.8234 2.00000
106 -7.8164 2.00000
107 -7.7381 2.00000
108 -7.7221 2.00000
109 -7.6881 2.00000
110 -7.5379 2.00000
111 -7.5291 2.00000
112 -7.5192 2.00000
113 -7.4702 2.00000
114 -7.4160 2.00000
115 -7.3371 2.00000
116 -7.2056 2.00000
117 -7.0459 2.00000
118 -6.9133 2.00000
119 -6.8870 2.00000
120 -6.8194 2.00000
121 -6.7095 2.00000
122 -6.6783 2.00000
123 -6.6726 2.00000
124 -6.5976 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288536
Edisp (eV): -5.40223
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80896.23221 81352.80227-87943.23979 -414.31565 282.74385 402.02517
Hartree 85668.71282 86002.41129-80125.38774 -248.30554 129.14573 236.73243
E(xc) -1471.02161 -1470.34565 -1473.66823 -0.75289 0.82573 1.21106
Local ************************163706.00202 637.63172 -374.05932 -606.84402
n-local -842.58793 -834.39801 -858.45529 -2.48047 -1.46571 0.87741
augment 207.68256 208.08789 219.73856 1.57322 -2.53149 -1.89661
Kinetic 6079.77145 6072.35144 6266.00717 25.92070 -34.27986 -32.40105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85685 -6.79473 -6.02562 0.12957 -0.04450 -0.03358
-------------------------------------------------------------------------------------
Total 4.13664 1.11164 -2.29026 -0.59934 0.33442 -0.32918
in kB 3.57076 0.95957 -1.97696 -0.51735 0.28867 -0.28415
external pressure = 0.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.327E+02 0.435E+02 -.248E+03 -.361E+02 -.482E+02 0.254E+03 0.330E+01 0.476E+01 -.617E+01 -.624E-05 -.105E-03 -.798E-03
-.334E+02 0.191E+02 -.558E+01 0.397E+02 -.215E+02 0.150E+01 -.631E+01 0.243E+01 0.404E+01 -.135E-04 -.454E-04 0.483E-03
0.327E+02 0.435E+02 -.248E+03 -.361E+02 -.482E+02 0.254E+03 0.330E+01 0.476E+01 -.617E+01 -.625E-05 -.105E-03 -.798E-03
-.334E+02 0.191E+02 -.558E+01 0.397E+02 -.215E+02 0.150E+01 -.631E+01 0.243E+01 0.404E+01 -.135E-04 -.453E-04 0.483E-03
-----------------------------------------------------------------------------------------------
-.328E+01 0.182E+02 0.176E+03 0.334E-12 -.828E-12 -.818E-11 0.327E+01 -.182E+02 -.176E+03 0.682E-02 -.223E-02 -.307E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11921 9.69589 15.15822 -0.092219 0.083090 0.065653
3.51398 4.74560 15.15822 -0.092219 0.083090 0.065653
6.84188 9.15942 21.20842 -0.170103 0.034877 0.133195
3.23664 4.20912 21.20842 -0.170103 0.034877 0.133195
3.18451 8.18900 19.00454 0.031279 0.281101 -0.110422
4.02848 1.43194 12.79082 0.152282 -0.168620 -0.061067
6.78975 3.23870 19.00454 0.031279 0.281101 -0.110422
0.42325 6.38224 12.79082 0.152282 -0.168620 -0.061067
0.82676 2.44261 18.81796 -0.223201 -0.055722 0.073353
6.55498 7.22993 12.25907 -0.056964 -0.050392 -0.018953
4.43200 7.39291 18.81796 -0.223201 -0.055722 0.073353
2.94975 2.27964 12.25907 -0.056964 -0.050392 -0.018953
3.20056 8.69497 20.49275 0.029600 -0.090737 0.125785
4.22825 0.16582 12.09508 -0.015286 0.087774 0.141512
6.80579 3.74468 20.49275 0.029600 -0.090737 0.125785
0.62302 5.11611 12.09508 -0.015286 0.087774 0.141512
3.14288 9.38389 18.18923 -0.030444 -0.063750 -0.057808
3.66292 1.06509 14.26322 -0.043690 0.085346 0.062921
6.74812 4.43360 18.18923 -0.030444 -0.063750 -0.057808
0.05769 6.01538 14.26322 -0.043690 0.085346 0.062921
1.99888 7.31371 18.85073 0.160589 -0.063455 -0.014893
5.30247 2.24202 12.85336 -0.050603 -0.007509 0.016143
5.60412 2.36342 18.85073 0.160589 -0.063455 -0.014893
1.69724 7.19231 12.85336 -0.050603 -0.007509 0.016143
1.20809 0.61515 16.60343 -0.003170 0.014466 0.020240
5.59217 8.68224 14.12576 0.054506 -0.046601 -0.032786
4.81333 5.56544 16.60343 -0.003170 0.014466 0.020240
1.98693 3.73194 14.12576 0.054506 -0.046601 -0.032786
1.90233 4.97754 16.59330 0.004583 -0.013674 -0.024549
4.95480 4.69223 13.81015 -0.020009 -0.018225 -0.018547
5.50756 0.02725 16.59330 0.004583 -0.013674 -0.024549
1.34957 9.64252 13.81015 -0.020009 -0.018225 -0.018547
0.66262 7.80174 15.93727 -0.022137 -0.045710 -0.087453
6.82591 1.88165 14.81187 -0.020841 -0.021422 -0.019053
4.26786 2.85145 15.93727 -0.022137 -0.045710 -0.087453
3.22068 6.83195 14.81187 -0.020841 -0.021422 -0.019053
1.17150 0.59382 20.68547 -0.044835 -0.015554 0.094275
1.11611 7.85132 21.95758 0.017315 -0.029671 -0.013888
4.77673 5.54412 20.68547 -0.044835 -0.015554 0.094275
4.72135 2.90102 21.95758 0.017315 -0.029671 -0.013888
1.63953 5.50752 20.65674 0.009508 0.044111 -0.059110
1.72265 2.94924 21.98349 -0.031736 0.022065 -0.076372
5.24477 0.55723 20.65674 0.009508 0.044111 -0.059110
5.32788 7.89953 21.98349 -0.031736 0.022065 -0.076372
3.13111 5.26018 23.09816 0.062880 0.040783 -0.122657
3.23285 3.40873 19.38126 0.042965 -0.009321 -0.035026
6.73635 0.30988 23.09816 0.062880 0.040783 -0.122657
6.83808 8.35903 19.38126 0.042965 -0.009321 -0.035026
1.00400 1.39991 17.14028 -0.015440 0.018059 -0.026687
5.98973 8.06854 13.38873 -0.043120 0.047472 -0.001590
4.60924 6.35021 17.14028 -0.015440 0.018059 -0.026687
2.38450 3.11825 13.38873 -0.043120 0.047472 -0.001590
1.92301 0.13964 17.07044 0.022021 -0.040383 0.009849
4.98965 9.25291 13.57556 0.061666 -0.029593 -0.148412
5.52824 5.08993 17.07044 0.022021 -0.040383 0.009849
1.38442 4.30261 13.57556 0.061666 -0.029593 -0.148412
1.18649 4.57251 16.06240 -0.021128 0.026463 -0.043081
5.80907 5.18629 13.94378 0.028621 -0.017748 0.005727
4.79172 9.52281 16.06240 -0.021128 0.026463 -0.043081
2.20384 0.23599 13.94378 0.028621 -0.017748 0.005727
1.62489 5.91679 16.65503 0.000684 0.001937 -0.001729
5.11776 3.89095 13.24028 0.038771 -0.002356 0.005149
5.23013 0.96649 16.65503 0.000684 0.001937 -0.001729
1.51252 8.84124 13.24028 0.038771 -0.002356 0.005149
1.60231 7.85149 15.64244 -0.027205 0.009584 0.034243
6.23664 1.99473 13.95559 -0.034175 -0.015743 0.024068
5.20754 2.90119 15.64244 -0.027205 0.009584 0.034243
2.63141 6.94502 13.95559 -0.034175 -0.015743 0.024068
0.30814 7.08052 15.25146 0.021967 0.045574 0.083877
0.45867 2.33000 14.58005 0.084248 0.052663 0.006149
3.91337 2.13023 15.25146 0.021967 0.045574 0.083877
4.06390 7.28029 14.58005 0.084248 0.052663 0.006149
1.01575 1.19197 19.88796 0.088163 -0.018411 -0.049242
1.05672 6.94010 21.56380 -0.040651 -0.045536 0.013191
4.62098 6.14227 19.88796 0.088163 -0.018411 -0.049242
4.66196 1.98980 21.56380 -0.040651 -0.045536 0.013191
1.98123 0.04720 20.49368 0.031883 0.039673 -0.076667
1.95632 8.16668 21.51652 0.052524 0.046223 0.006745
5.58646 4.99749 20.49368 0.031883 0.039673 -0.076667
5.56155 3.21639 21.51652 0.052524 0.046223 0.006745
0.82837 4.96240 20.46462 0.006514 -0.014830 0.009352
0.87551 3.22820 21.53574 0.047020 0.048867 0.035248
4.43360 0.01210 20.46462 0.006514 -0.014830 0.009352
4.48075 8.17850 21.53574 0.047020 0.048867 0.035248
1.80054 6.08758 19.83670 -0.007698 -0.030249 0.038148
1.74807 1.99660 21.71264 0.033975 -0.012739 0.043024
5.40578 1.13728 19.83670 -0.007698 -0.030249 0.038148
5.35331 6.94690 21.71264 0.033975 -0.012739 0.043024
2.65874 6.11543 23.07183 -0.006174 -0.119241 0.062914
2.41239 3.21503 18.87080 0.014168 -0.004049 -0.016930
6.26398 1.16514 23.07183 -0.006174 -0.119241 0.062914
6.01763 8.16533 18.87080 0.014168 -0.004049 -0.016930
6.33571 9.68423 23.81077 -0.042144 0.022123 0.017322
0.41531 8.04886 18.87152 -0.034757 -0.001013 -0.011164
2.73048 4.73393 23.81077 -0.042144 0.022123 0.017322
4.02054 3.09857 18.87152 -0.034757 -0.001013 -0.011164
-----------------------------------------------------------------------------------
total drift: -0.006241 0.002900 -0.002826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9513272791 eV
energy without entropy= -504.9513272791 energy(sigma->0) = -504.95132728
d Force = 0.8671936E-02[ 0.285E-02, 0.145E-01] d Energy = 0.8831344E-02-0.159E-03
d Force =-0.3999953E+02[-0.398E+02,-0.402E+02] d Ewald =-0.3999888E+02-0.645E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5505324E-02 (-0.1923344E+00)
number of electron 319.9999998 magnetization
augmentation part 24.2819497 magnetization
free energy = -0.499554604631E+03 energy without entropy= -0.499554604631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4185097E-02 (-0.4551155E-02)
number of electron 319.9999998 magnetization
augmentation part 24.2799666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
0.9813
free energy = -0.499558789728E+03 energy without entropy= -0.499558789728E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2435249E-03 (-0.1037011E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2812804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
1.0231 1.7443
free energy = -0.499558546203E+03 energy without entropy= -0.499558546203E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5616691E-04 (-0.6692628E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2818797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.1767 0.9489 0.9489
free energy = -0.499558490036E+03 energy without entropy= -0.499558490036E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.4153051E-05 (-0.1208739E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2816588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.4316 1.0442 1.0442 0.8478
free energy = -0.499558485883E+03 energy without entropy= -0.499558485883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4166614E-05 (-0.1735958E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2816588 magnetization
free energy = -0.499558490049E+03 energy without entropy= -0.499558490049E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6541 2 -41.6541 3 -44.6193 4 -44.6193 5-100.0614
6 -96.3322 7-100.0614 8 -96.3322 9 -79.8453 10 -75.9154
11 -79.8453 12 -75.9154 13 -80.1606 14 -75.7380 15 -80.1606
16 -75.7380 17 -79.3668 18 -76.3327 19 -79.3668 20 -76.3327
21 -79.7688 22 -76.2090 23 -79.7688 24 -76.2090 25 -78.4734
26 -77.1189 27 -78.4734 28 -77.1189 29 -78.5241 30 -76.8047
31 -78.5241 32 -76.8047 33 -77.4927 34 -77.3526 35 -77.4927
36 -77.3526 37 -80.7743 38 -80.6873 39 -80.7743 40 -80.6873
41 -80.6804 42 -80.5553 43 -80.6804 44 -80.5553 45 -81.4419
46 -79.8847 47 -81.4419 48 -79.8847 49 -42.4549 50 -39.6306
51 -42.4549 52 -39.6306 53 -42.2153 54 -40.3817 55 -42.2153
56 -40.3817 57 -42.2110 58 -40.1204 59 -42.2110 60 -40.1204
61 -42.1802 62 -40.0272 63 -42.1802 64 -40.0272 65 -41.4058
66 -39.7673 67 -41.4058 68 -39.7673 69 -39.8859 70 -41.0983
71 -39.8859 72 -41.0983 73 -43.7125 74 -44.1523 75 -43.7125
76 -44.1523 77 -44.1525 78 -44.0599 79 -44.1525 80 -44.0599
81 -44.0766 82 -44.0009 83 -44.0766 84 -44.0009 85 -43.4898
86 -44.0692 87 -43.4898 88 -44.0692 89 -45.2172 90 -43.2759
91 -45.2172 92 -43.2759 93 -45.2660 94 -43.2172 95 -45.2660
96 -43.2172
E-fermi : -1.9202 XC(G=0): -4.2095 alpha+bet : -3.1374
Fermi energy: -1.9201504996
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5148 2.00000
2 -28.4964 2.00000
3 -26.1330 2.00000
4 -26.1159 2.00000
5 -25.6909 2.00000
6 -25.6062 2.00000
7 -25.5103 2.00000
8 -25.4316 2.00000
9 -25.4036 2.00000
10 -25.1697 2.00000
11 -25.0606 2.00000
12 -25.0106 2.00000
13 -24.7902 2.00000
14 -24.7672 2.00000
15 -24.6086 2.00000
16 -24.6010 2.00000
17 -24.3917 2.00000
18 -24.3625 2.00000
19 -24.3154 2.00000
20 -24.2980 2.00000
21 -24.1114 2.00000
22 -24.0239 2.00000
23 -23.3012 2.00000
24 -23.2764 2.00000
25 -23.1901 2.00000
26 -23.1885 2.00000
27 -22.1679 2.00000
28 -22.1657 2.00000
29 -21.8977 2.00000
30 -21.8957 2.00000
31 -21.7396 2.00000
32 -21.6242 2.00000
33 -21.5010 2.00000
34 -21.3858 2.00000
35 -20.7337 2.00000
36 -20.5926 2.00000
37 -20.5636 2.00000
38 -20.5239 2.00000
39 -20.3716 2.00000
40 -20.3327 2.00000
41 -14.8049 2.00000
42 -14.4330 2.00000
43 -14.0150 2.00000
44 -13.9766 2.00000
45 -13.8317 2.00000
46 -13.7203 2.00000
47 -13.4747 2.00000
48 -13.1306 2.00000
49 -12.9080 2.00000
50 -12.8299 2.00000
51 -12.8147 2.00000
52 -12.8088 2.00000
53 -12.5786 2.00000
54 -12.5403 2.00000
55 -11.9677 2.00000
56 -11.8063 2.00000
57 -11.7908 2.00000
58 -11.6167 2.00000
59 -11.5918 2.00000
60 -11.2236 2.00000
61 -11.1495 2.00000
62 -11.1403 2.00000
63 -11.0944 2.00000
64 -10.9408 2.00000
65 -10.8791 2.00000
66 -10.8662 2.00000
67 -10.7173 2.00000
68 -10.6352 2.00000
69 -10.5248 2.00000
70 -10.4543 2.00000
71 -10.3465 2.00000
72 -10.2677 2.00000
73 -10.1658 2.00000
74 -10.1170 2.00000
75 -10.1123 2.00000
76 -9.9764 2.00000
77 -9.9695 2.00000
78 -9.7830 2.00000
79 -9.7478 2.00000
80 -9.7292 2.00000
81 -9.6766 2.00000
82 -9.6169 2.00000
83 -9.5185 2.00000
84 -9.3565 2.00000
85 -9.2082 2.00000
86 -8.8619 2.00000
87 -8.8361 2.00000
88 -8.6238 2.00000
89 -8.5112 2.00000
90 -8.4676 2.00000
91 -8.4248 2.00000
92 -8.3797 2.00000
93 -8.3243 2.00000
94 -8.3032 2.00000
95 -8.2289 2.00000
96 -8.2241 2.00000
97 -8.1612 2.00000
98 -8.1149 2.00000
99 -8.0023 2.00000
100 -7.9639 2.00000
101 -7.9449 2.00000
102 -7.9023 2.00000
103 -7.8919 2.00000
104 -7.8632 2.00000
105 -7.8214 2.00000
106 -7.8116 2.00000
107 -7.7348 2.00000
108 -7.7192 2.00000
109 -7.6856 2.00000
110 -7.5401 2.00000
111 -7.5265 2.00000
112 -7.5130 2.00000
113 -7.4653 2.00000
114 -7.4212 2.00000
115 -7.3297 2.00000
116 -7.2142 2.00000
117 -7.0518 2.00000
118 -6.9131 2.00000
119 -6.8909 2.00000
120 -6.8187 2.00000
121 -6.7080 2.00000
122 -6.6779 2.00000
123 -6.6717 2.00000
124 -6.5979 2.00000
125 -6.4173 2.00000
126 -6.3799 2.00000
127 -6.2529 2.00000
128 -6.2389 2.00000
129 -6.1920 2.00000
130 -6.1499 2.00000
131 -6.0352 2.00000
132 -5.9820 2.00000
133 -5.4537 2.00000
134 -5.3821 2.00000
135 -5.3004 2.00000
136 -5.2184 2.00000
137 -5.1756 2.00000
138 -5.0856 2.00000
139 -4.9755 2.00000
140 -4.7687 2.00000
141 -4.6495 2.00000
142 -4.6294 2.00000
143 -4.5126 2.00000
144 -4.4171 2.00000
145 -4.4126 2.00000
146 -4.3855 2.00000
147 -4.1232 2.00000
148 -4.1100 2.00000
149 -4.0963 2.00000
150 -4.0659 2.00000
151 -3.9726 2.00000
152 -3.9499 2.00000
153 -3.6937 2.00000
154 -3.6043 2.00000
155 -2.6617 2.00000
156 -2.6265 2.00000
157 -2.5260 2.00000
158 -2.4152 2.00000
159 -2.2542 2.00000
160 -2.2524 2.00000
161 -1.3214 0.00000
162 -0.0344 0.00000
163 0.1537 0.00000
164 0.5942 0.00000
165 1.1416 0.00000
166 1.3829 0.00000
167 1.8328 0.00000
168 1.9220 0.00000
169 2.0191 0.00000
170 2.0900 0.00000
171 2.1784 0.00000
172 2.4322 0.00000
173 2.5077 0.00000
174 2.5180 0.00000
175 2.6845 0.00000
176 2.8762 0.00000
177 2.9397 0.00000
178 3.0138 0.00000
179 3.0228 0.00000
180 3.0970 0.00000
181 3.1051 0.00000
182 3.2816 0.00000
183 3.3488 0.00000
184 3.4184 0.00000
185 3.4555 0.00000
186 3.5369 0.00000
187 3.6921 0.00000
188 3.7726 0.00000
189 3.8009 0.00000
190 3.8739 0.00000
191 3.9637 0.00000
192 4.0293 0.00000
193 4.1096 0.00000
194 4.1500 0.00000
195 4.2608 0.00000
196 4.2627 0.00000
197 4.3043 0.00000
198 4.4889 0.00000
199 4.5221 0.00000
200 4.6534 0.00000
201 4.8184 0.00000
202 5.1022 0.00000
203 5.1354 0.00000
204 5.1395 0.00000
205 5.1964 0.00000
206 5.2256 0.00000
207 5.2515 0.00000
208 5.3134 0.00000
209 5.4295 0.00000
210 5.4529 0.00000
211 5.4632 0.00000
212 5.5165 0.00000
213 5.5489 0.00000
214 5.5982 0.00000
215 5.6261 0.00000
216 5.6749 0.00000
217 5.7049 0.00000
218 5.7825 0.00000
219 5.8092 0.00000
220 5.8495 0.00000
221 5.8574 0.00000
222 5.9461 0.00000
223 6.0188 0.00000
224 6.0411 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5081 2.00000
2 -28.4989 2.00000
3 -26.1277 2.00000
4 -26.1191 2.00000
5 -25.6764 2.00000
6 -25.6366 2.00000
7 -25.4863 2.00000
8 -25.4489 2.00000
9 -25.3563 2.00000
10 -25.2406 2.00000
11 -25.0531 2.00000
12 -25.0290 2.00000
13 -24.7837 2.00000
14 -24.7722 2.00000
15 -24.6680 2.00000
16 -24.6552 2.00000
17 -24.4165 2.00000
18 -24.4010 2.00000
19 -24.2042 2.00000
20 -24.1838 2.00000
21 -24.0938 2.00000
22 -24.0307 2.00000
23 -23.2971 2.00000
24 -23.2847 2.00000
25 -23.1886 2.00000
26 -23.1880 2.00000
27 -22.1627 2.00000
28 -22.1622 2.00000
29 -21.9396 2.00000
30 -21.9342 2.00000
31 -21.6889 2.00000
32 -21.6305 2.00000
33 -21.4531 2.00000
34 -21.3994 2.00000
35 -20.6975 2.00000
36 -20.6243 2.00000
37 -20.5579 2.00000
38 -20.5400 2.00000
39 -20.3631 2.00000
40 -20.3437 2.00000
41 -14.7819 2.00000
42 -14.6156 2.00000
43 -14.0068 2.00000
44 -13.9854 2.00000
45 -13.8357 2.00000
46 -13.7690 2.00000
47 -13.3366 2.00000
48 -13.2404 2.00000
49 -13.0746 2.00000
50 -13.0543 2.00000
51 -12.7518 2.00000
52 -12.7305 2.00000
53 -12.5166 2.00000
54 -12.4603 2.00000
55 -11.9050 2.00000
56 -11.8894 2.00000
57 -11.5652 2.00000
58 -11.4889 2.00000
59 -11.4816 2.00000
60 -11.2596 2.00000
61 -11.1639 2.00000
62 -11.1382 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288542
Edisp (eV): -5.40243
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80911.19192 81374.22375-87961.24732 -415.67785 279.42173 403.79972
Hartree 85686.11634 86021.80441-80143.19737 -249.27506 127.15009 237.62254
E(xc) -1471.08359 -1470.39644 -1473.72264 -0.75080 0.81509 1.22214
Local ************************163741.75825 639.93527 -368.67644 -609.35314
n-local -842.66088 -834.31172 -858.49876 -2.49331 -1.57837 0.88428
augment 207.71941 208.10441 219.75660 1.56926 -2.52779 -1.91166
Kinetic 6080.43375 6072.35823 6266.25668 25.84491 -34.04847 -32.64416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85772 -6.79813 -6.02342 0.12911 -0.04547 -0.03208
-------------------------------------------------------------------------------------
Total 4.21536 1.53968 -2.17932 -0.71849 0.51036 -0.41236
in kB 3.63871 1.32906 -1.88120 -0.62020 0.44054 -0.35595
external pressure = 1.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.557E+01 -.950E+00 0.150E+03 -.458E+01 0.109E+01 -.151E+03 -.109E+01 -.568E-01 0.119E+01 -.707E-04 0.106E-03 -.201E-02
0.557E+01 -.950E+00 0.150E+03 -.458E+01 0.109E+01 -.151E+03 -.109E+01 -.568E-01 0.119E+01 -.707E-04 0.106E-03 -.201E-02
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-.188E+01 0.121E+01 -.286E+03 0.174E+01 -.182E+01 0.285E+03 -.210E-01 0.648E+00 0.131E+01 0.613E-04 0.333E-04 -.549E-03
-.514E+01 0.201E+01 -.296E+03 0.423E+01 0.197E+00 0.290E+03 0.894E+00 -.205E+01 0.579E+01 0.343E-03 -.995E-04 -.244E-02
-.114E+01 0.621E+01 0.996E+03 -.116E+00 -.811E+01 -.100E+04 0.131E+01 0.185E+01 0.450E+01 0.158E-02 -.611E-03 -.830E-02
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0.205E+03 -.127E+03 0.120E+04 -.239E+03 0.151E+03 -.123E+04 0.338E+02 -.241E+02 0.249E+02 0.816E-03 -.809E-02 -.983E-02
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0.175E+03 0.139E+03 -.208E+03 -.210E+03 -.164E+03 0.197E+03 0.350E+02 0.253E+02 0.107E+02 0.157E-02 -.568E-03 -.116E-02
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0.866E+00 -.666E+00 -.765E+03 0.167E+02 0.342E+01 0.792E+03 -.176E+02 -.273E+01 -.269E+02 0.147E-02 0.215E-02 -.327E-02
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0.387E+01 -.643E+01 -.405E+03 -.257E+01 0.201E+02 0.431E+03 -.129E+01 -.137E+02 -.255E+02 0.203E-02 -.426E-03 -.193E-02
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0.968E+01 -.586E+02 -.192E+02 -.115E+02 0.654E+02 0.237E+02 0.186E+01 -.683E+01 -.448E+01 -.445E-04 0.734E-04 -.488E-03
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0.345E+02 -.188E+02 0.165E+03 -.391E+02 0.231E+02 -.169E+03 0.460E+01 -.427E+01 0.421E+01 0.971E-04 0.655E-04 -.168E-02
0.582E+02 0.388E+02 0.769E+02 -.641E+02 -.423E+02 -.815E+02 0.597E+01 0.355E+01 0.452E+01 0.321E-04 0.151E-04 -.615E-03
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0.205E+02 -.631E+02 0.109E+02 -.227E+02 0.709E+02 -.102E+02 0.220E+01 -.784E+01 -.632E+00 -.104E-03 -.905E-04 -.624E-03
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-----------------------------------------------------------------------------------------------
-.350E+01 0.189E+02 0.176E+03 -.412E-12 -.426E-13 -.192E-11 0.350E+01 -.189E+02 -.176E+03 -.270E-02 -.183E-01 -.204E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11818 9.69604 15.15759 -0.092522 0.088171 0.067217
3.51295 4.74574 15.15759 -0.092522 0.088171 0.067217
6.84259 9.15981 21.20751 -0.178931 0.033913 0.137822
3.23736 4.20952 21.20751 -0.178931 0.033913 0.137822
3.18491 8.19009 19.00402 -0.011755 0.149191 -0.033606
4.02927 1.42960 12.79255 0.059104 -0.051160 -0.004654
6.79014 3.23980 19.00402 -0.011755 0.149191 -0.033606
0.42403 6.37990 12.79255 0.059104 -0.051160 -0.004654
0.82575 2.44231 18.81835 -0.185237 -0.057339 0.066763
6.55511 7.22519 12.25714 -0.035462 -0.073476 -0.016318
4.43098 7.39260 18.81835 -0.185237 -0.057339 0.066763
2.94987 2.27489 12.25714 -0.035462 -0.073476 -0.016318
3.20011 8.69388 20.49304 0.034757 -0.068310 0.118480
4.23050 0.16273 12.10224 0.005113 -0.008964 0.083250
6.80534 3.74359 20.49304 0.034757 -0.068310 0.118480
0.62526 5.11303 12.10224 0.005113 -0.008964 0.083250
3.14332 9.38283 18.18944 -0.031828 0.029967 -0.115023
3.66087 1.06736 14.26533 -0.038373 0.074335 0.060073
6.74855 4.43254 18.18944 -0.031828 0.029967 -0.115023
0.05564 6.01766 14.26533 -0.038373 0.074335 0.060073
1.99947 7.31342 18.85066 0.163666 -0.040497 -0.021230
5.30085 2.24123 12.85399 -0.008539 0.002301 0.017241
5.60470 2.36313 18.85066 0.163666 -0.040497 -0.021230
1.69562 7.19152 12.85399 -0.008539 0.002301 0.017241
1.20743 0.61514 16.60368 0.004303 0.008508 0.024988
5.59226 8.68385 14.12171 0.025908 -0.017050 -0.035375
4.81266 5.56544 16.60368 0.004303 0.008508 0.024988
1.98703 3.73356 14.12171 0.025908 -0.017050 -0.035375
1.90172 4.97763 16.59160 -0.006249 -0.009923 -0.027739
4.95477 4.69102 13.81119 -0.007961 -0.000624 -0.011142
5.50696 0.02734 16.59160 -0.006249 -0.009923 -0.027739
1.34954 9.64132 13.81119 -0.007961 -0.000624 -0.011142
0.66201 7.80248 15.93875 -0.045123 -0.032187 -0.067055
6.82720 1.88293 14.81177 -0.016359 -0.014421 -0.035123
4.26725 2.85218 15.93875 -0.045123 -0.032187 -0.067055
3.22197 6.83323 14.81177 -0.016359 -0.014421 -0.035123
1.17105 0.59396 20.68687 -0.024928 -0.010880 0.062055
1.11599 7.85167 21.95744 0.014603 -0.044012 -0.017044
4.77628 5.54425 20.68687 -0.024928 -0.010880 0.062055
4.72123 2.90137 21.95744 0.014603 -0.044012 -0.017044
1.63987 5.50794 20.65626 -0.007291 0.022032 -0.041663
1.72177 2.94934 21.98340 -0.009165 0.043855 -0.061910
5.24511 0.55764 20.65626 -0.007291 0.022032 -0.041663
5.32700 7.89963 21.98340 -0.009165 0.043855 -0.061910
3.13209 5.26180 23.09646 0.033563 -0.038904 -0.045206
3.23329 3.40853 19.38098 0.015376 -0.002561 -0.024854
6.73732 0.31151 23.09646 0.033563 -0.038904 -0.045206
6.83853 8.35883 19.38098 0.015376 -0.002561 -0.024854
1.00444 1.40071 17.13974 -0.017126 0.019204 -0.026412
5.98996 8.06702 13.38980 -0.030473 0.032716 -0.018604
4.60967 6.35101 17.13974 -0.017126 0.019204 -0.026412
2.38473 3.11672 13.38980 -0.030473 0.032716 -0.018604
1.92207 0.13943 17.07115 0.015084 -0.035289 0.003552
4.99263 9.25318 13.56383 0.082629 -0.050772 -0.124269
5.52731 5.08972 17.07115 0.015084 -0.035289 0.003552
1.38739 4.30288 13.56383 0.082629 -0.050772 -0.124269
1.18543 4.57450 16.05952 -0.017283 0.029887 -0.041971
5.80889 5.18608 13.94549 0.017292 -0.025436 0.002279
4.79066 9.52479 16.05952 -0.017283 0.029887 -0.041971
2.20366 0.23579 13.94549 0.017292 -0.025436 0.002279
1.62450 5.91695 16.65605 0.005162 -0.005846 -0.002829
5.11761 3.89008 13.24141 0.041236 -0.007351 -0.000228
5.22973 0.96665 16.65605 0.005162 -0.005846 -0.002829
1.51238 8.84037 13.24141 0.041236 -0.007351 -0.000228
1.60096 7.85347 15.64416 -0.001407 0.008896 0.025125
6.23749 1.99592 13.95586 -0.031463 -0.019262 0.034855
5.20620 2.90318 15.64416 -0.001407 0.008896 0.025125
2.63226 6.94621 13.95586 -0.031463 -0.019262 0.034855
0.30749 7.08181 15.25333 0.019123 0.035834 0.072725
0.45955 2.33189 14.57848 0.076361 0.046848 0.012052
3.91273 2.13151 15.25333 0.019123 0.035834 0.072725
4.06478 7.28219 14.57848 0.076361 0.046848 0.012052
1.01593 1.19247 19.88850 0.089740 -0.031986 -0.028337
1.05677 6.94023 21.56328 -0.039679 -0.033476 0.019257
4.62117 6.14276 19.88850 0.089740 -0.031986 -0.028337
4.66201 1.98993 21.56328 -0.039679 -0.033476 0.019257
1.98141 0.04706 20.49563 0.015429 0.050499 -0.073602
1.95666 8.16669 21.51700 0.052378 0.046099 0.004893
5.58664 4.99736 20.49563 0.015429 0.050499 -0.073602
5.56190 3.21640 21.51700 0.052378 0.046099 0.004893
0.82847 4.96290 20.46419 0.012821 -0.012490 0.014454
0.87528 3.22757 21.53505 0.030822 0.056107 0.027272
4.43371 0.01260 20.46419 0.012821 -0.012490 0.014454
4.48052 8.17786 21.53505 0.030822 0.056107 0.027272
1.80026 6.08789 19.83693 0.001358 -0.013509 0.016875
1.74755 1.99690 21.71418 0.034856 -0.034929 0.037336
5.40549 1.13760 19.83693 0.001358 -0.013509 0.016875
5.35279 6.94719 21.71418 0.034856 -0.034929 0.037336
2.65730 6.11522 23.07327 -0.017214 -0.096780 0.057870
2.41256 3.21538 18.87047 0.022547 -0.005242 -0.014896
6.26253 1.16492 23.07327 -0.017214 -0.096780 0.057870
6.01780 8.16567 18.87047 0.022547 -0.005242 -0.014896
6.33720 9.68167 23.80896 -0.002775 0.074424 -0.051042
0.41570 8.04841 18.87227 -0.016090 -0.010112 -0.026305
2.73196 4.73138 23.80896 -0.002775 0.074424 -0.051042
4.02093 3.09811 18.87227 -0.016090 -0.010112 -0.026305
-----------------------------------------------------------------------------------
total drift: -0.003042 0.001004 -0.005968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9609221496 eV
energy without entropy= -504.9609221496 energy(sigma->0) = -504.96092215
d Force = 0.9545982E-02[ 0.824E-02, 0.109E-01] d Energy = 0.9594870E-02-0.489E-04
d Force =-0.1837373E+02[-0.183E+02,-0.184E+02] d Ewald =-0.1837371E+02-0.204E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009595 1 .order -0.009546 -0.010857 -0.008235
(g-gl).g = 0.487E-01 g.g = 0.562E-01 gl.gl = 0.449E-01
g(Force) = 0.562E-01 g(Stress)= 0.000E+00 ortho = 0.521E-02
gamma = 1.08499
trial = 0.17563
opt step = 0.57871 (harmonic = 0.72731) maximal distance =0.02358303
next E = -504.970963 (d E = -0.01964)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8859811E-02 (-0.1012115E+01)
number of electron 320.0000003 magnetization
augmentation part 24.2884589 magnetization
free energy = -0.499549626072E+03 energy without entropy= -0.499549626072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2208074E-01 (-0.2403804E-01)
number of electron 320.0000003 magnetization
augmentation part 24.2851335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
1.0056
free energy = -0.499571706814E+03 energy without entropy= -0.499571706814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1350631E-02 (-0.5584222E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2870345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
1.0232 1.7349
free energy = -0.499570356183E+03 energy without entropy= -0.499570356183E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2987687E-03 (-0.3437644E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2882263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.1666 0.9636 0.9636
free energy = -0.499570057414E+03 energy without entropy= -0.499570057414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.3942700E-04 (-0.6309606E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2877267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.4119 1.0527 1.0527 0.8291
free energy = -0.499570017987E+03 energy without entropy= -0.499570017987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7265076E-05 (-0.8628558E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2877267 magnetization
free energy = -0.499570025252E+03 energy without entropy= -0.499570025252E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6533 2 -41.6533 3 -44.6063 4 -44.6063 5-100.0486
6 -96.3394 7-100.0486 8 -96.3394 9 -79.8312 10 -75.8844
11 -79.8312 12 -75.8844 13 -80.1439 14 -75.7964 15 -80.1439
16 -75.7964 17 -79.3969 18 -76.3211 19 -79.3969 20 -76.3211
21 -79.7298 22 -76.2240 23 -79.7298 24 -76.2240 25 -78.4693
26 -77.1001 27 -78.4693 28 -77.1001 29 -78.5220 30 -76.8068
31 -78.5220 32 -76.8068 33 -77.4936 34 -77.3482 35 -77.4936
36 -77.3482 37 -80.7595 38 -80.6748 39 -80.7595 40 -80.6748
41 -80.6733 42 -80.5426 43 -80.6733 44 -80.5426 45 -81.4284
46 -79.8791 47 -81.4284 48 -79.8791 49 -42.4491 50 -39.6626
51 -42.4491 52 -39.6626 53 -42.2139 54 -40.2981 55 -42.2139
56 -40.2981 57 -42.1987 58 -40.1084 59 -42.1987 60 -40.1084
61 -42.1728 62 -40.0428 63 -42.1728 64 -40.0428 65 -41.4280
66 -39.7737 67 -41.4280 68 -39.7737 69 -39.8937 70 -41.0833
71 -39.8937 72 -41.0833 73 -43.6816 74 -44.1329 75 -43.6816
76 -44.1329 77 -44.1285 78 -44.0462 79 -44.1285 80 -44.0462
81 -44.0685 82 -43.9969 83 -44.0685 84 -43.9969 85 -43.4916
86 -44.0725 87 -43.4916 88 -44.0725 89 -45.2172 90 -43.2673
91 -45.2172 92 -43.2673 93 -45.1996 94 -43.2182 95 -45.1996
96 -43.2182
E-fermi : -2.0303 XC(G=0): -4.2130 alpha+bet : -3.1374
Fermi energy: -2.0302556486
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5243 2.00000
2 -28.5064 2.00000
3 -26.1065 2.00000
4 -26.0882 2.00000
5 -25.6798 2.00000
6 -25.5924 2.00000
7 -25.4965 2.00000
8 -25.4170 2.00000
9 -25.3945 2.00000
10 -25.1599 2.00000
11 -25.0520 2.00000
12 -24.9999 2.00000
13 -24.8219 2.00000
14 -24.7990 2.00000
15 -24.6117 2.00000
16 -24.6087 2.00000
17 -24.3691 2.00000
18 -24.3552 2.00000
19 -24.3301 2.00000
20 -24.3082 2.00000
21 -24.1104 2.00000
22 -24.0109 2.00000
23 -23.2960 2.00000
24 -23.2710 2.00000
25 -23.1852 2.00000
26 -23.1830 2.00000
27 -22.1781 2.00000
28 -22.1744 2.00000
29 -21.8968 2.00000
30 -21.8943 2.00000
31 -21.7266 2.00000
32 -21.6062 2.00000
33 -21.5026 2.00000
34 -21.3868 2.00000
35 -20.7727 2.00000
36 -20.6454 2.00000
37 -20.5765 2.00000
38 -20.5169 2.00000
39 -20.3776 2.00000
40 -20.3364 2.00000
41 -14.7872 2.00000
42 -14.4154 2.00000
43 -13.9854 2.00000
44 -13.9431 2.00000
45 -13.8136 2.00000
46 -13.7058 2.00000
47 -13.4606 2.00000
48 -13.1201 2.00000
49 -12.8916 2.00000
50 -12.8187 2.00000
51 -12.8098 2.00000
52 -12.7998 2.00000
53 -12.5718 2.00000
54 -12.5329 2.00000
55 -11.9565 2.00000
56 -11.7985 2.00000
57 -11.7831 2.00000
58 -11.6129 2.00000
59 -11.5836 2.00000
60 -11.2139 2.00000
61 -11.1382 2.00000
62 -11.1286 2.00000
63 -11.0868 2.00000
64 -10.9311 2.00000
65 -10.8759 2.00000
66 -10.8616 2.00000
67 -10.7090 2.00000
68 -10.6266 2.00000
69 -10.5149 2.00000
70 -10.4455 2.00000
71 -10.3413 2.00000
72 -10.2600 2.00000
73 -10.1549 2.00000
74 -10.1209 2.00000
75 -10.1154 2.00000
76 -9.9599 2.00000
77 -9.9558 2.00000
78 -9.7882 2.00000
79 -9.7389 2.00000
80 -9.7217 2.00000
81 -9.6797 2.00000
82 -9.6067 2.00000
83 -9.5039 2.00000
84 -9.3254 2.00000
85 -9.2028 2.00000
86 -8.8587 2.00000
87 -8.8264 2.00000
88 -8.6160 2.00000
89 -8.5061 2.00000
90 -8.4661 2.00000
91 -8.4161 2.00000
92 -8.3806 2.00000
93 -8.3228 2.00000
94 -8.2931 2.00000
95 -8.2186 2.00000
96 -8.2177 2.00000
97 -8.1830 2.00000
98 -8.1080 2.00000
99 -7.9916 2.00000
100 -7.9628 2.00000
101 -7.9383 2.00000
102 -7.8982 2.00000
103 -7.8814 2.00000
104 -7.8539 2.00000
105 -7.8169 2.00000
106 -7.8010 2.00000
107 -7.7274 2.00000
108 -7.7128 2.00000
109 -7.6797 2.00000
110 -7.5474 2.00000
111 -7.5211 2.00000
112 -7.4995 2.00000
113 -7.4546 2.00000
114 -7.4308 2.00000
115 -7.3099 2.00000
116 -7.2320 2.00000
117 -7.0620 2.00000
118 -6.9112 2.00000
119 -6.8984 2.00000
120 -6.8145 2.00000
121 -6.7042 2.00000
122 -6.6744 2.00000
123 -6.6693 2.00000
124 -6.5974 2.00000
125 -6.4174 2.00000
126 -6.3677 2.00000
127 -6.2381 2.00000
128 -6.2381 2.00000
129 -6.2020 2.00000
130 -6.1539 2.00000
131 -6.0312 2.00000
132 -5.9747 2.00000
133 -5.4569 2.00000
134 -5.3825 2.00000
135 -5.2974 2.00000
136 -5.2147 2.00000
137 -5.1787 2.00000
138 -5.0868 2.00000
139 -4.9762 2.00000
140 -4.7641 2.00000
141 -4.6519 2.00000
142 -4.6322 2.00000
143 -4.5044 2.00000
144 -4.4211 2.00000
145 -4.4208 2.00000
146 -4.3847 2.00000
147 -4.1322 2.00000
148 -4.1257 2.00000
149 -4.1049 2.00000
150 -4.0790 2.00000
151 -3.9886 2.00000
152 -3.9591 2.00000
153 -3.6981 2.00000
154 -3.6060 2.00000
155 -2.6629 2.00000
156 -2.6269 2.00000
157 -2.5392 2.00000
158 -2.4225 2.00000
159 -2.2728 2.00000
160 -2.2673 2.00000
161 -1.3166 0.00000
162 -0.0353 0.00000
163 0.1576 0.00000
164 0.5990 0.00000
165 1.1459 0.00000
166 1.3870 0.00000
167 1.8385 0.00000
168 1.9355 0.00000
169 2.0293 0.00000
170 2.0933 0.00000
171 2.1854 0.00000
172 2.4145 0.00000
173 2.5289 0.00000
174 2.5341 0.00000
175 2.7021 0.00000
176 2.8865 0.00000
177 2.9605 0.00000
178 3.0212 0.00000
179 3.0340 0.00000
180 3.1192 0.00000
181 3.1256 0.00000
182 3.2886 0.00000
183 3.3553 0.00000
184 3.4222 0.00000
185 3.4696 0.00000
186 3.5476 0.00000
187 3.6976 0.00000
188 3.7701 0.00000
189 3.8159 0.00000
190 3.8673 0.00000
191 3.9622 0.00000
192 4.0377 0.00000
193 4.1111 0.00000
194 4.1566 0.00000
195 4.2624 0.00000
196 4.2711 0.00000
197 4.3099 0.00000
198 4.4932 0.00000
199 4.5323 0.00000
200 4.6611 0.00000
201 4.8228 0.00000
202 5.0997 0.00000
203 5.1271 0.00000
204 5.1319 0.00000
205 5.2022 0.00000
206 5.2198 0.00000
207 5.2580 0.00000
208 5.3149 0.00000
209 5.4343 0.00000
210 5.4572 0.00000
211 5.4705 0.00000
212 5.5169 0.00000
213 5.5535 0.00000
214 5.6018 0.00000
215 5.6251 0.00000
216 5.6789 0.00000
217 5.7127 0.00000
218 5.7881 0.00000
219 5.8141 0.00000
220 5.8566 0.00000
221 5.8576 0.00000
222 5.9533 0.00000
223 6.0193 0.00000
224 6.0525 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5178 2.00000
2 -28.5088 2.00000
3 -26.1009 2.00000
4 -26.0917 2.00000
5 -25.6646 2.00000
6 -25.6234 2.00000
7 -25.4731 2.00000
8 -25.4351 2.00000
9 -25.3463 2.00000
10 -25.2304 2.00000
11 -25.0436 2.00000
12 -25.0185 2.00000
13 -24.8155 2.00000
14 -24.8041 2.00000
15 -24.6557 2.00000
16 -24.6479 2.00000
17 -24.4436 2.00000
18 -24.4270 2.00000
19 -24.1948 2.00000
20 -24.1659 2.00000
21 -24.0924 2.00000
22 -24.0186 2.00000
23 -23.2913 2.00000
24 -23.2788 2.00000
25 -23.1841 2.00000
26 -23.1831 2.00000
27 -22.1724 2.00000
28 -22.1711 2.00000
29 -21.9361 2.00000
30 -21.9310 2.00000
31 -21.6792 2.00000
32 -21.6177 2.00000
33 -21.4533 2.00000
34 -21.3995 2.00000
35 -20.7341 2.00000
36 -20.6680 2.00000
37 -20.5716 2.00000
38 -20.5437 2.00000
39 -20.3677 2.00000
40 -20.3472 2.00000
41 -14.7638 2.00000
42 -14.5975 2.00000
43 -13.9766 2.00000
44 -13.9527 2.00000
45 -13.8179 2.00000
46 -13.7534 2.00000
47 -13.3226 2.00000
48 -13.2294 2.00000
49 -13.0666 2.00000
50 -13.0419 2.00000
51 -12.7397 2.00000
52 -12.7239 2.00000
53 -12.5091 2.00000
54 -12.4515 2.00000
55 -11.8942 2.00000
56 -11.8797 2.00000
57 -11.5618 2.00000
58 -11.4838 2.00000
59 -11.4766 2.00000
60 -11.2520 2.00000
61 -11.1518 2.00000
62 -11.1260 2.00000
63 -11.0293 2.00000
64 -10.9419 2.00000
65 -10.8925 2.00000
66 -10.8767 2.00000
67 -10.7300 2.00000
68 -10.6065 2.00000
69 -10.4561 2.00000
70 -10.4048 2.00000
71 -10.2621 2.00000
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73 -10.1205 2.00000
74 -10.1013 2.00000
75 -10.0681 2.00000
76 -10.0176 2.00000
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78 -9.9183 2.00000
79 -9.7491 2.00000
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81 -9.6736 2.00000
82 -9.5688 2.00000
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84 -9.3681 2.00000
85 -9.1535 2.00000
86 -8.9613 2.00000
87 -8.7826 2.00000
88 -8.6575 2.00000
89 -8.5638 2.00000
90 -8.5213 2.00000
91 -8.3569 2.00000
92 -8.3310 2.00000
93 -8.2904 2.00000
94 -8.2615 2.00000
95 -8.2186 2.00000
96 -8.2163 2.00000
97 -8.1429 2.00000
98 -8.0554 2.00000
99 -8.0324 2.00000
100 -8.0264 2.00000
101 -7.9834 2.00000
102 -7.9658 2.00000
103 -7.9459 2.00000
104 -7.9257 2.00000
105 -7.8270 2.00000
106 -7.7669 2.00000
107 -7.7291 2.00000
108 -7.6616 2.00000
109 -7.6246 2.00000
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112 -7.5102 2.00000
113 -7.4860 2.00000
114 -7.4703 2.00000
115 -7.3715 2.00000
116 -7.2928 2.00000
117 -6.9833 2.00000
118 -6.9716 2.00000
119 -6.8493 2.00000
120 -6.7754 2.00000
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122 -6.6982 2.00000
123 -6.5982 2.00000
124 -6.5519 2.00000
125 -6.4051 2.00000
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130 -6.1546 2.00000
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133 -5.4729 2.00000
134 -5.4277 2.00000
135 -5.2892 2.00000
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138 -5.0757 2.00000
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140 -4.8278 2.00000
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145 -4.4325 2.00000
146 -4.4188 2.00000
147 -4.1760 2.00000
148 -4.1659 2.00000
149 -4.0644 2.00000
150 -4.0173 2.00000
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152 -3.9821 2.00000
153 -3.6682 2.00000
154 -3.6204 2.00000
155 -2.6448 2.00000
156 -2.6287 2.00000
157 -2.5083 2.00000
158 -2.4495 2.00000
159 -2.2769 2.00000
160 -2.2733 2.00000
161 -0.9470 0.00000
162 -0.2033 0.00000
163 0.4975 0.00000
164 0.7256 0.00000
165 0.8788 0.00000
166 1.4378 0.00000
167 1.5589 0.00000
168 1.7994 0.00000
169 1.9591 0.00000
170 2.1043 0.00000
171 2.2641 0.00000
172 2.4506 0.00000
173 2.5481 0.00000
174 2.6017 0.00000
175 2.6520 0.00000
176 2.7847 0.00000
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180 3.1922 0.00000
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190 3.9993 0.00000
191 4.0286 0.00000
192 4.0775 0.00000
193 4.3107 0.00000
194 4.3194 0.00000
195 4.3683 0.00000
196 4.4451 0.00000
197 4.4462 0.00000
198 4.5128 0.00000
199 4.6744 0.00000
200 4.7169 0.00000
201 4.7772 0.00000
202 4.8505 0.00000
203 4.9287 0.00000
204 5.0655 0.00000
205 5.0855 0.00000
206 5.1762 0.00000
207 5.1894 0.00000
208 5.2570 0.00000
209 5.3303 0.00000
210 5.3662 0.00000
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213 5.6255 0.00000
214 5.6304 0.00000
215 5.7232 0.00000
216 5.7296 0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288542
Edisp (eV): -5.40289
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80945.41207 81423.25205-88002.53365 -418.88054 271.70013 407.89699
Hartree 85726.20595 86066.43893-80184.25827 -251.52888 122.52865 239.70359
E(xc) -1471.22220 -1470.50881 -1473.84437 -0.74698 0.79047 1.24831
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n-local -842.81729 -834.09146 -858.58635 -2.52198 -1.84281 0.90210
augment 207.80134 208.13876 219.79535 1.56011 -2.52034 -1.94453
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85951 -6.80589 -6.01763 0.12828 -0.04864 -0.02801
-------------------------------------------------------------------------------------
Total 4.40620 2.51352 -1.94313 -0.99380 0.88981 -0.59666
in kB 3.80344 2.16967 -1.67732 -0.85785 0.76809 -0.51504
external pressure = 1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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FORCES acting on ions
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-----------------------------------------------------------------------------------------------
-.408E+01 0.206E+02 0.176E+03 0.654E-12 -.178E-12 -.364E-11 0.408E+01 -.205E+02 -.175E+03 -.225E-02 -.357E-01 -.370E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11581 9.69637 15.15614 -0.093701 0.098953 0.068083
3.51058 4.74608 15.15614 -0.093701 0.098953 0.068083
6.84423 9.16073 21.20542 -0.198995 0.031344 0.146676
3.23899 4.21043 21.20542 -0.198995 0.031344 0.146676
3.18582 8.19261 19.00281 -0.110268 -0.160143 0.147602
4.03106 1.42423 12.79654 -0.157297 0.221681 0.119468
6.79106 3.24231 19.00281 -0.110268 -0.160143 0.147602
0.42583 6.37453 12.79654 -0.157297 0.221681 0.119468
0.82342 2.44161 18.81923 -0.098720 -0.060846 0.051344
6.55539 7.21429 12.25270 0.013422 -0.128885 -0.010793
4.42865 7.39191 18.81923 -0.098720 -0.060846 0.051344
2.95015 2.26399 12.25270 0.013422 -0.128885 -0.010793
3.19908 8.69138 20.49369 0.046824 -0.016793 0.102249
4.23565 0.15566 12.11866 0.051602 -0.228457 -0.047965
6.80431 3.74108 20.49369 0.046824 -0.016793 0.102249
0.63042 5.10595 12.11866 0.051602 -0.228457 -0.047965
3.14431 9.38040 18.18992 -0.035152 0.250731 -0.250982
3.65617 1.07259 14.27018 -0.025949 0.048959 0.053820
6.74954 4.43010 18.18992 -0.035152 0.250731 -0.250982
0.05094 6.02288 14.27018 -0.025949 0.048959 0.053820
2.00081 7.31277 18.85049 0.171190 0.012503 -0.036165
5.29714 2.23942 12.85543 0.089555 0.025206 0.020993
5.60604 2.36247 18.85049 0.171190 0.012503 -0.036165
1.69190 7.18971 12.85543 0.089555 0.025206 0.020993
1.20590 0.61513 16.60425 0.021776 -0.004739 0.037067
5.59248 8.68755 14.11243 -0.035836 0.048925 -0.041453
4.81114 5.56542 16.60425 0.021776 -0.004739 0.037067
1.98725 3.73726 14.11243 -0.035836 0.048925 -0.041453
1.90033 4.97784 16.58769 -0.031970 0.000013 -0.034538
4.95471 4.68826 13.81356 0.019992 0.039928 0.007543
5.50557 0.02754 16.58769 -0.031970 0.000013 -0.034538
1.34948 9.63856 13.81356 0.019992 0.039928 0.007543
0.66061 7.80416 15.94216 -0.097021 -0.002487 -0.020601
6.83016 1.88587 14.81155 -0.007093 0.001394 -0.069816
4.26584 2.85386 15.94216 -0.097021 -0.002487 -0.020601
3.22492 6.83616 14.81155 -0.007093 0.001394 -0.069816
1.17002 0.59427 20.69007 0.021261 0.000210 -0.011241
1.11572 7.85247 21.95711 0.008347 -0.077077 -0.023412
4.77525 5.54456 20.69007 0.021261 0.000210 -0.011241
4.72096 2.90217 21.95711 0.008347 -0.077077 -0.023412
1.64065 5.50888 20.65516 -0.045558 -0.028939 -0.000661
1.71974 2.94957 21.98319 0.042372 0.094323 -0.027169
5.24589 0.55859 20.65516 -0.045558 -0.028939 -0.000661
5.32498 7.89987 21.98319 0.042372 0.094323 -0.027169
3.13433 5.26553 23.09255 -0.032875 -0.219049 0.130612
3.23431 3.40807 19.38035 -0.047974 0.013055 -0.001435
6.73956 0.31523 23.09255 -0.032875 -0.219049 0.130612
6.83955 8.35837 19.38035 -0.047974 0.013055 -0.001435
1.00543 1.40254 17.13850 -0.020777 0.021331 -0.026070
5.99049 8.06353 13.39225 -0.001404 -0.001888 -0.056708
4.61067 6.35284 17.13850 -0.020777 0.021331 -0.026070
2.38526 3.11323 13.39225 -0.001404 -0.001888 -0.056708
1.91993 0.13893 17.07278 -0.000773 -0.023583 -0.011003
4.99945 9.25381 13.53692 0.128427 -0.097726 -0.065888
5.52517 5.08923 17.07278 -0.000773 -0.023583 -0.011003
1.39422 4.30351 13.53692 0.128427 -0.097726 -0.065888
1.18300 4.57904 16.05291 -0.007983 0.037569 -0.039732
5.80848 5.18561 13.94941 -0.008975 -0.043280 -0.006128
4.78824 9.52934 16.05291 -0.007983 0.037569 -0.039732
2.20325 0.23532 13.94941 -0.008975 -0.043280 -0.006128
1.62360 5.91732 16.65838 0.015718 -0.024763 -0.005810
5.11728 3.88808 13.24400 0.046842 -0.019160 -0.013141
5.22883 0.96702 16.65838 0.015718 -0.024763 -0.005810
1.51204 8.83838 13.24400 0.046842 -0.019160 -0.013141
1.59787 7.85803 15.64812 0.057399 0.007312 0.003846
6.23944 1.99866 13.95648 -0.026049 -0.027318 0.058071
5.20311 2.90773 15.64812 0.057399 0.007312 0.003846
2.63421 6.94895 13.95648 -0.026049 -0.027318 0.058071
0.30600 7.08476 15.25763 0.012697 0.013288 0.046478
0.46156 2.33625 14.57488 0.059350 0.034040 0.025044
3.91124 2.13447 15.25763 0.012697 0.013288 0.046478
4.06680 7.28654 14.57488 0.059350 0.034040 0.025044
1.01636 1.19360 19.88973 0.093164 -0.062952 0.019312
1.05688 6.94052 21.56210 -0.037445 -0.005952 0.032789
4.62160 6.14390 19.88973 0.093164 -0.062952 0.019312
4.66212 1.99023 21.56210 -0.037445 -0.005952 0.032789
1.98183 0.04675 20.50012 -0.022017 0.075066 -0.066911
1.95746 8.16672 21.51810 0.051946 0.045723 0.000292
5.58707 4.99704 20.50012 -0.022017 0.075066 -0.066911
5.56269 3.21642 21.51810 0.051946 0.045723 0.000292
0.82871 4.96405 20.46321 0.027204 -0.007280 0.025999
0.87476 3.22611 21.53347 -0.006751 0.072782 0.008278
4.43395 0.01375 20.46321 0.027204 -0.007280 0.025999
4.47999 8.17641 21.53347 -0.006751 0.072782 0.008278
1.79960 6.08862 19.83746 0.022231 0.025085 -0.032178
1.74636 1.99757 21.71771 0.037070 -0.086433 0.023947
5.40484 1.13833 19.83746 0.022231 0.025085 -0.032178
5.35159 6.94787 21.71771 0.037070 -0.086433 0.023947
2.65398 6.11472 23.07657 -0.041826 -0.047821 0.046376
2.41295 3.21618 18.86970 0.042010 -0.008059 -0.010219
6.25922 1.16443 23.07657 -0.041826 -0.047821 0.046376
6.01818 8.16647 18.86970 0.042010 -0.008059 -0.010219
6.34061 9.67580 23.80481 0.085112 0.195417 -0.204848
0.41658 8.04736 18.87399 0.026899 -0.031206 -0.061023
2.73537 4.72550 23.80481 0.085112 0.195417 -0.204848
4.02182 3.09707 18.87399 0.026899 -0.031206 -0.061023
-----------------------------------------------------------------------------------
total drift: -0.001848 0.002358 -0.008409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9729143257 eV
energy without entropy= -504.9729143257 energy(sigma->0) = -504.97291433
d Force = 0.1185487E-01[ 0.481E-02, 0.189E-01] d Energy = 0.1199218E-01-0.137E-03
d Force =-0.4196242E+02[-0.418E+02,-0.421E+02] d Ewald =-0.4196217E+02-0.249E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1673539E-02 (-0.1180960E+00)
number of electron 320.0000006 magnetization
augmentation part 24.2897133 magnetization
free energy = -0.499568344448E+03 energy without entropy= -0.499568344448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2594827E-02 (-0.2819846E-02)
number of electron 320.0000006 magnetization
augmentation part 24.2881461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
0.9662
free energy = -0.499570939275E+03 energy without entropy= -0.499570939275E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1516679E-03 (-0.6315677E-04)
number of electron 320.0000006 magnetization
augmentation part 24.2891821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
1.0297 1.7418
free energy = -0.499570787607E+03 energy without entropy= -0.499570787607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3707200E-04 (-0.4205744E-04)
number of electron 320.0000006 magnetization
augmentation part 24.2896476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
2.1805 0.9561 0.9561
free energy = -0.499570750535E+03 energy without entropy= -0.499570750535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1444467E-05 (-0.7850887E-05)
number of electron 320.0000006 magnetization
augmentation part 24.2896476 magnetization
free energy = -0.499570749090E+03 energy without entropy= -0.499570749090E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3431 7-100.0425 8 -96.3431 9 -79.8248 10 -75.8762
11 -79.8248 12 -75.8762 13 -80.1360 14 -75.8176 15 -80.1360
16 -75.8176 17 -79.4057 18 -76.3163 19 -79.4057 20 -76.3163
21 -79.7147 22 -76.2315 23 -79.7147 24 -76.2315 25 -78.4665
26 -77.0939 27 -78.4665 28 -77.0939 29 -78.5205 30 -76.8076
31 -78.5205 32 -76.8076 33 -77.4921 34 -77.3473 35 -77.4921
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91 -45.2149 92 -43.2621 93 -45.1739 94 -43.2167 95 -45.1739
96 -43.2167
E-fermi : -2.0290 XC(G=0): -4.2147 alpha+bet : -3.1374
Fermi energy: -2.0289976950
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288534
Edisp (eV): -5.40303
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80957.05696 81439.94215-88016.61248 -419.99899 269.03355 409.30337
Hartree 85739.69860 86081.46563-80198.07896 -252.31539 120.93024 240.43006
E(xc) -1471.26825 -1470.54638 -1473.88500 -0.74578 0.78198 1.25705
Local ************************163851.80223 647.20338 -351.86344 -617.22582
n-local -842.87106 -834.01377 -858.61420 -2.53132 -1.93567 0.90767
augment 207.82999 208.15142 219.80933 1.55701 -2.51834 -1.95522
Kinetic 6082.46038 6072.33647 6267.00959 25.61933 -33.35966 -33.35749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86007 -6.80855 -6.01548 0.12808 -0.04999 -0.02644
-------------------------------------------------------------------------------------
Total 4.47341 2.85937 -1.84632 -1.08367 1.01867 -0.66683
in kB 3.86145 2.46822 -1.59375 -0.93542 0.87931 -0.57561
external pressure = 1.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.265E+02 0.239E+02 0.768E+02 -.285E+02 -.275E+02 -.801E+02 0.198E+01 0.363E+01 0.334E+01 0.185E-03 0.918E-04 -.919E-03
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0.265E+02 0.239E+02 0.768E+02 -.285E+02 -.275E+02 -.801E+02 0.198E+01 0.363E+01 0.334E+01 0.185E-03 0.918E-04 -.919E-03
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0.196E+02 0.604E+02 -.143E+03 -.201E+02 -.674E+02 0.140E+03 0.505E+00 0.698E+01 0.292E+01 0.754E-04 0.324E-05 -.687E-04
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0.501E+02 -.165E+02 -.147E+03 -.566E+02 0.187E+02 0.144E+03 0.641E+01 -.216E+01 0.332E+01 -.179E-03 -.584E-04 -.128E-03
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0.368E+02 -.711E+02 -.191E+03 -.408E+02 0.784E+02 0.191E+03 0.397E+01 -.736E+01 0.253E+00 0.317E-03 -.683E-04 -.174E-04
0.391E+02 0.102E+02 -.400E+01 -.457E+02 -.117E+02 -.126E+00 0.667E+01 0.148E+01 0.408E+01 -.921E-04 0.644E-04 -.611E-03
0.368E+02 -.711E+02 -.191E+03 -.408E+02 0.784E+02 0.191E+03 0.397E+01 -.736E+01 0.253E+00 0.317E-03 -.683E-04 -.174E-04
0.391E+02 0.102E+02 -.400E+01 -.457E+02 -.117E+02 -.126E+00 0.667E+01 0.148E+01 0.408E+01 -.921E-04 0.643E-04 -.611E-03
0.319E+02 0.440E+02 -.247E+03 -.349E+02 -.485E+02 0.253E+03 0.316E+01 0.473E+01 -.594E+01 -.945E-04 0.108E-03 0.581E-03
-.336E+02 0.193E+02 -.590E+01 0.400E+02 -.218E+02 0.175E+01 -.637E+01 0.247E+01 0.404E+01 0.554E-04 -.272E-04 -.437E-03
0.319E+02 0.440E+02 -.247E+03 -.349E+02 -.485E+02 0.253E+03 0.316E+01 0.473E+01 -.594E+01 -.945E-04 0.108E-03 0.581E-03
-.336E+02 0.193E+02 -.590E+01 0.400E+02 -.218E+02 0.175E+01 -.637E+01 0.247E+01 0.404E+01 0.554E-04 -.272E-04 -.437E-03
-----------------------------------------------------------------------------------------------
-.430E+01 0.211E+02 0.175E+03 -.718E-12 -.853E-13 -.426E-11 0.429E+01 -.211E+02 -.175E+03 0.562E-02 -.156E-01 -.250E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11500 9.69649 15.15565 -0.094125 0.102509 0.069101
3.50977 4.74619 15.15565 -0.094125 0.102509 0.069101
6.84479 9.16104 21.20470 -0.205861 0.030522 0.149698
3.23955 4.21074 21.20470 -0.205861 0.030522 0.149698
3.18613 8.19346 19.00240 -0.143627 -0.267153 0.211405
4.03168 1.42240 12.79790 -0.232672 0.316404 0.163728
6.79137 3.24317 19.00240 -0.143627 -0.267153 0.211405
0.42644 6.37270 12.79790 -0.232672 0.316404 0.163728
0.82262 2.44138 18.81953 -0.069629 -0.061683 0.045868
6.55548 7.21057 12.25118 0.033347 -0.151499 -0.008152
4.42785 7.39167 18.81953 -0.069629 -0.061683 0.045868
2.95025 2.26028 12.25118 0.033347 -0.151499 -0.008152
3.19872 8.69052 20.49391 0.050983 0.000795 0.096020
4.23741 0.15324 12.12427 0.067893 -0.305556 -0.093931
6.80396 3.74023 20.49391 0.050983 0.000795 0.096020
0.63217 5.10354 12.12427 0.067893 -0.305556 -0.093931
3.14465 9.37957 18.19008 -0.036341 0.328206 -0.299152
3.65457 1.07437 14.27183 -0.022470 0.039783 0.051762
6.74988 4.42927 18.19008 -0.036341 0.328206 -0.299152
0.04933 6.02466 14.27183 -0.022470 0.039783 0.051762
2.00126 7.31254 18.85044 0.174292 0.031140 -0.041525
5.29587 2.23880 12.85592 0.120389 0.031454 0.021818
5.60650 2.36225 18.85044 0.174292 0.031140 -0.041525
1.69064 7.18909 12.85592 0.120389 0.031454 0.021818
1.20538 0.61512 16.60445 0.027598 -0.008899 0.040675
5.59256 8.68882 14.10927 -0.056204 0.071685 -0.047927
4.81061 5.56542 16.60445 0.027598 -0.008899 0.040675
1.98732 3.73852 14.10927 -0.056204 0.071685 -0.047927
1.89986 4.97791 16.58635 -0.041423 0.003895 -0.037710
4.95469 4.68732 13.81437 0.029728 0.053457 0.013529
5.50509 0.02761 16.58635 -0.041423 0.003895 -0.037710
1.34946 9.63761 13.81437 0.029728 0.053457 0.013529
0.66013 7.80473 15.94332 -0.116230 0.007677 -0.003498
6.83116 1.88687 14.81148 -0.003701 0.007417 -0.082743
4.26537 2.85444 15.94332 -0.116230 0.007677 -0.003498
3.22593 6.83717 14.81148 -0.003701 0.007417 -0.082743
1.16967 0.59437 20.69117 0.036845 0.004126 -0.035769
1.11563 7.85274 21.95700 0.006339 -0.088164 -0.025757
4.77490 5.54467 20.69117 0.036845 0.004126 -0.035769
4.72087 2.90244 21.95700 0.006339 -0.088164 -0.025757
1.64092 5.50921 20.65479 -0.058267 -0.045987 0.013121
1.71905 2.94965 21.98312 0.059804 0.111740 -0.015621
5.24616 0.55891 20.65479 -0.058267 -0.045987 0.013121
5.32429 7.89995 21.98312 0.059804 0.111740 -0.015621
3.13509 5.26680 23.09121 -0.054717 -0.279167 0.188756
3.23466 3.40792 19.38013 -0.069503 0.018527 0.006424
6.74033 0.31651 23.09121 -0.054717 -0.279167 0.188756
6.83989 8.35821 19.38013 -0.069503 0.018527 0.006424
1.00577 1.40317 17.13808 -0.021938 0.022084 -0.025906
5.99068 8.06233 13.39308 0.007816 -0.012846 -0.068110
4.61101 6.35346 17.13808 -0.021938 0.022084 -0.025906
2.38544 3.11204 13.39308 0.007816 -0.012846 -0.068110
1.91920 0.13877 17.07334 -0.005977 -0.019667 -0.015796
5.00178 9.25402 13.52773 0.144097 -0.113924 -0.043796
5.52443 5.08906 17.07334 -0.005977 -0.019667 -0.015796
1.39655 4.30373 13.52773 0.144097 -0.113924 -0.043796
1.18218 4.58060 16.05066 -0.004401 0.040562 -0.038511
5.80834 5.18545 13.95075 -0.017805 -0.049210 -0.008890
4.78741 9.53089 16.05066 -0.004401 0.040562 -0.038511
2.20310 0.23516 13.95075 -0.017805 -0.049210 -0.008890
1.62329 5.91744 16.65918 0.019421 -0.031636 -0.006853
5.11717 3.88740 13.24488 0.048723 -0.022580 -0.017177
5.22853 0.96715 16.65918 0.019421 -0.031636 -0.006853
1.51193 8.83770 13.24488 0.048723 -0.022580 -0.017177
1.59682 7.85958 15.64948 0.078240 0.006984 -0.003465
6.24011 1.99959 13.95669 -0.023408 -0.030089 0.067071
5.20206 2.90929 15.64948 0.078240 0.006984 -0.003465
2.63488 6.94989 13.95669 -0.023408 -0.030089 0.067071
0.30550 7.08577 15.25909 0.010615 0.005982 0.037860
0.46225 2.33774 14.57365 0.053066 0.029467 0.029690
3.91073 2.13548 15.25909 0.010615 0.005982 0.037860
4.06749 7.28803 14.57365 0.053066 0.029467 0.029690
1.01651 1.19399 19.89016 0.094288 -0.073360 0.035326
1.05692 6.94062 21.56169 -0.036680 0.003435 0.037324
4.62174 6.14428 19.89016 0.094288 -0.073360 0.035326
4.66216 1.99033 21.56169 -0.036680 0.003435 0.037324
1.98197 0.04664 20.50165 -0.034459 0.083346 -0.064836
1.95773 8.16673 21.51847 0.051677 0.045625 -0.001292
5.58721 4.99693 20.50165 -0.034459 0.083346 -0.064836
5.56296 3.21643 21.51847 0.051677 0.045625 -0.001292
0.82879 4.96444 20.46287 0.032030 -0.005471 0.029852
0.87458 3.22562 21.53293 -0.019248 0.078411 0.001793
4.43403 0.01414 20.46287 0.032030 -0.005471 0.029852
4.47982 8.17591 21.53293 -0.019248 0.078411 0.001793
1.79938 6.08887 19.83763 0.029291 0.038194 -0.048833
1.74595 1.99780 21.71892 0.037838 -0.103823 0.019365
5.40461 1.13858 19.83763 0.029291 0.038194 -0.048833
5.35118 6.94810 21.71892 0.037838 -0.103823 0.019365
2.65285 6.11455 23.07769 -0.050066 -0.031841 0.042561
2.41308 3.21645 18.86943 0.048677 -0.008966 -0.008628
6.25809 1.16426 23.07769 -0.050066 -0.031841 0.042561
6.01831 8.16675 18.86943 0.048677 -0.008966 -0.008628
6.34177 9.67380 23.80339 0.114239 0.236426 -0.256047
0.41689 8.04700 18.87458 0.041516 -0.038329 -0.072820
2.73653 4.72350 23.80339 0.114239 0.236426 -0.256047
4.02212 3.09671 18.87458 0.041516 -0.038329 -0.072820
-----------------------------------------------------------------------------------
total drift: -0.002830 -0.003866 -0.000519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9737832903 eV
energy without entropy= -504.9737832903 energy(sigma->0) = -504.97378329
d Force = 0.8340484E-03[ 0.267E-04, 0.164E-02] d Energy = 0.8689646E-03-0.349E-04
d Force =-0.1425616E+02[-0.142E+02,-0.143E+02] d Ewald =-0.1425615E+02-0.114E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3993867E-02 (-0.8757520E-01)
number of electron 320.0000009 magnetization
augmentation part 24.2906323 magnetization
free energy = -0.499574744402E+03 energy without entropy= -0.499574744402E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1899014E-02 (-0.2026258E-02)
number of electron 320.0000009 magnetization
augmentation part 24.2900431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
0.9099
free energy = -0.499576643415E+03 energy without entropy= -0.499576643415E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.8034392E-04 (-0.4579827E-04)
number of electron 320.0000009 magnetization
augmentation part 24.2902944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
0.9948 1.8049
free energy = -0.499576563071E+03 energy without entropy= -0.499576563071E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2282116E-04 (-0.3588943E-04)
number of electron 320.0000009 magnetization
augmentation part 24.2906264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.9862 0.9256 0.9256
free energy = -0.499576540250E+03 energy without entropy= -0.499576540250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2367153E-05 (-0.6416092E-05)
number of electron 320.0000009 magnetization
augmentation part 24.2906264 magnetization
free energy = -0.499576537883E+03 energy without entropy= -0.499576537883E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6509 2 -41.6509 3 -44.5969 4 -44.5969 5-100.0396
6 -96.3450 7-100.0396 8 -96.3450 9 -79.8208 10 -75.8771
11 -79.8208 12 -75.8771 13 -80.1342 14 -75.8207 15 -80.1342
16 -75.8207 17 -79.4018 18 -76.3140 19 -79.4018 20 -76.3140
21 -79.7127 22 -76.2345 23 -79.7127 24 -76.2345 25 -78.4625
26 -77.0870 27 -78.4625 28 -77.0870 29 -78.5195 30 -76.8066
31 -78.5195 32 -76.8066 33 -77.4911 34 -77.3454 35 -77.4911
36 -77.3454 37 -80.7491 38 -80.6655 39 -80.7491 40 -80.6655
41 -80.6684 42 -80.5334 43 -80.6684 44 -80.5334 45 -81.4194
46 -79.8740 47 -81.4194 48 -79.8740 49 -42.4425 50 -39.6825
51 -42.4425 52 -39.6825 53 -42.2087 54 -40.2457 55 -42.2087
56 -40.2457 57 -42.1903 58 -40.1023 59 -42.1903 60 -40.1023
61 -42.1681 62 -40.0489 63 -42.1681 64 -40.0489 65 -41.4345
66 -39.7787 67 -41.4345 68 -39.7787 69 -39.8991 70 -41.0723
71 -39.8991 72 -41.0723 73 -43.6631 74 -44.1217 75 -43.6631
76 -44.1217 77 -44.1145 78 -44.0345 79 -44.1145 80 -44.0345
81 -44.0644 82 -43.9921 83 -44.0644 84 -43.9921 85 -43.4915
86 -44.0678 87 -43.4915 88 -44.0678 89 -45.2108 90 -43.2617
91 -45.2108 92 -43.2617 93 -45.1748 94 -43.2148 95 -45.1748
96 -43.2148
E-fermi : -2.0272 XC(G=0): -4.2131 alpha+bet : -3.1374
Fermi energy: -2.0271674398
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5251 2.00000
2 -28.5074 2.00000
3 -26.0938 2.00000
4 -26.0752 2.00000
5 -25.6714 2.00000
6 -25.5832 2.00000
7 -25.4867 2.00000
8 -25.4072 2.00000
9 -25.3873 2.00000
10 -25.1523 2.00000
11 -25.0446 2.00000
12 -24.9917 2.00000
13 -24.8386 2.00000
14 -24.8157 2.00000
15 -24.6091 2.00000
16 -24.6076 2.00000
17 -24.3629 2.00000
18 -24.3553 2.00000
19 -24.3277 2.00000
20 -24.3016 2.00000
21 -24.1050 2.00000
22 -24.0029 2.00000
23 -23.2909 2.00000
24 -23.2660 2.00000
25 -23.1792 2.00000
26 -23.1770 2.00000
27 -22.1808 2.00000
28 -22.1766 2.00000
29 -21.8954 2.00000
30 -21.8926 2.00000
31 -21.7192 2.00000
32 -21.5946 2.00000
33 -21.5024 2.00000
34 -21.3858 2.00000
35 -20.7926 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288530
Edisp (eV): -5.40318
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80967.14680 81450.94625-88027.62429 -420.52583 266.48348 411.39231
Hartree 85749.89503 86092.41992-80208.85931 -252.92611 119.54689 241.30396
E(xc) -1471.29197 -1470.56445 -1473.90441 -0.74441 0.77433 1.26609
Local ************************163873.62504 648.44305 -347.97974 -619.98797
n-local -842.83998 -834.05802 -858.66532 -2.53904 -1.99508 0.92742
augment 207.85440 208.14926 219.81020 1.55124 -2.51337 -1.96522
Kinetic 6082.73520 6072.33844 6267.05788 25.52719 -33.20076 -33.55551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86013 -6.81000 -6.01291 0.12876 -0.05169 -0.02483
-------------------------------------------------------------------------------------
Total 4.64950 2.87687 -1.83447 -1.08515 1.06405 -0.64375
in kB 4.01346 2.48332 -1.58352 -0.93671 0.91849 -0.55568
external pressure = 1.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.488E+02 0.153E+02 -.110E+03 0.548E+02 -.193E+02 0.108E+03 -.610E+01 0.410E+01 0.131E+01 -.159E-03 0.749E-04 0.274E-03
-.481E+02 -.200E+02 -.150E+03 0.544E+02 0.224E+02 0.147E+03 -.624E+01 -.238E+01 0.313E+01 0.469E-04 -.452E-05 0.999E-04
0.486E+02 0.156E+02 -.106E+03 -.547E+02 -.198E+02 0.105E+03 0.613E+01 0.410E+01 0.136E+01 0.428E-04 0.273E-04 0.174E-03
0.501E+02 -.165E+02 -.147E+03 -.566E+02 0.187E+02 0.144E+03 0.642E+01 -.215E+01 0.333E+01 -.452E-04 0.807E-04 0.968E-04
0.486E+02 0.156E+02 -.106E+03 -.547E+02 -.198E+02 0.105E+03 0.613E+01 0.410E+01 0.136E+01 0.428E-04 0.273E-04 0.174E-03
0.501E+02 -.165E+02 -.147E+03 -.566E+02 0.187E+02 0.144E+03 0.642E+01 -.215E+01 0.333E+01 -.452E-04 0.807E-04 0.968E-04
-.240E+01 -.149E+02 -.419E+02 0.354E+01 0.189E+02 0.363E+02 -.112E+01 -.389E+01 0.551E+01 -.138E-04 -.321E-04 0.226E-03
-.151E+02 0.672E+02 -.157E+03 0.153E+02 -.749E+02 0.155E+03 -.246E+00 0.760E+01 0.199E+01 0.922E-05 -.123E-03 0.799E-04
-.240E+01 -.149E+02 -.419E+02 0.354E+01 0.189E+02 0.363E+02 -.112E+01 -.389E+01 0.551E+01 -.138E-04 -.322E-04 0.227E-03
-.151E+02 0.672E+02 -.157E+03 0.153E+02 -.749E+02 0.155E+03 -.246E+00 0.760E+01 0.199E+01 0.922E-05 -.123E-03 0.799E-04
0.369E+02 -.710E+02 -.191E+03 -.409E+02 0.783E+02 0.191E+03 0.398E+01 -.735E+01 0.237E+00 0.113E-03 -.126E-03 -.247E-04
0.391E+02 0.101E+02 -.397E+01 -.457E+02 -.117E+02 -.160E+00 0.667E+01 0.148E+01 0.409E+01 -.290E-04 0.115E-03 0.167E-03
0.369E+02 -.710E+02 -.191E+03 -.409E+02 0.783E+02 0.191E+03 0.398E+01 -.735E+01 0.237E+00 0.113E-03 -.126E-03 -.247E-04
0.391E+02 0.101E+02 -.397E+01 -.457E+02 -.117E+02 -.160E+00 0.667E+01 0.148E+01 0.409E+01 -.290E-04 0.115E-03 0.167E-03
0.318E+02 0.441E+02 -.247E+03 -.349E+02 -.486E+02 0.253E+03 0.316E+01 0.474E+01 -.594E+01 -.689E-04 0.722E-04 0.223E-03
-.336E+02 0.193E+02 -.596E+01 0.400E+02 -.218E+02 0.182E+01 -.637E+01 0.247E+01 0.404E+01 0.483E-04 -.625E-04 0.209E-03
0.318E+02 0.441E+02 -.247E+03 -.349E+02 -.486E+02 0.253E+03 0.316E+01 0.474E+01 -.594E+01 -.689E-04 0.722E-04 0.223E-03
-.336E+02 0.193E+02 -.596E+01 0.400E+02 -.218E+02 0.182E+01 -.637E+01 0.247E+01 0.404E+01 0.483E-04 -.625E-04 0.209E-03
-----------------------------------------------------------------------------------------------
-.476E+01 0.215E+02 0.175E+03 0.689E-12 0.597E-12 -.374E-11 0.475E+01 -.214E+02 -.175E+03 0.328E-02 -.143E-01 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11410 9.69682 15.15540 -0.091309 0.104090 0.067068
3.50887 4.74653 15.15540 -0.091309 0.104090 0.067068
6.84477 9.16137 21.20446 -0.206530 0.028155 0.148788
3.23953 4.21107 21.20446 -0.206530 0.028155 0.148788
3.18605 8.19355 19.00255 -0.137854 -0.248874 0.201597
4.03164 1.42161 12.79943 -0.234830 0.291194 0.166626
6.79129 3.24326 19.00255 -0.137854 -0.248874 0.201597
0.42641 6.37191 12.79943 -0.234830 0.291194 0.166626
0.82179 2.44103 18.81989 -0.044777 -0.064239 0.043806
6.55564 7.20709 12.24989 0.020929 -0.142686 -0.016687
4.42702 7.39133 18.81989 -0.044777 -0.064239 0.043806
2.95041 2.25680 12.24989 0.020929 -0.142686 -0.016687
3.19855 8.68981 20.49432 0.050097 0.011536 0.090583
4.23905 0.15050 12.12875 0.066883 -0.295767 -0.091613
6.80378 3.73951 20.49432 0.050097 0.011536 0.090583
0.63381 5.10079 12.12875 0.066883 -0.295767 -0.091613
3.14484 9.37965 18.18951 -0.035530 0.312073 -0.277889
3.65317 1.07596 14.27334 -0.020821 0.036940 0.049355
6.75008 4.42935 18.18951 -0.035530 0.312073 -0.277889
0.04793 6.02625 14.27334 -0.020821 0.036940 0.049355
2.00206 7.31243 18.85029 0.144254 0.023592 -0.044212
5.29509 2.23835 12.85639 0.131460 0.037550 0.022388
5.60729 2.36213 18.85029 0.144254 0.023592 -0.044212
1.68986 7.18865 12.85639 0.131460 0.037550 0.022388
1.20501 0.61510 16.60471 0.024709 -0.008508 0.038720
5.59249 8.69004 14.10650 -0.054121 0.070113 -0.044938
4.81024 5.56539 16.60471 0.024709 -0.008508 0.038720
1.98725 3.73975 14.10650 -0.054121 0.070113 -0.044938
1.89936 4.97798 16.58514 -0.043502 0.005027 -0.038200
4.95474 4.68665 13.81509 0.030824 0.055500 0.015086
5.50460 0.02768 16.58514 -0.043502 0.005027 -0.038200
1.34951 9.63695 13.81509 0.030824 0.055500 0.015086
0.65946 7.80523 15.94429 -0.110488 0.019520 0.007296
6.83200 1.88773 14.81122 0.005606 0.011944 -0.083949
4.26469 2.85494 15.94429 -0.110488 0.019520 0.007296
3.22677 6.83802 14.81122 0.005606 0.011944 -0.083949
1.16946 0.59447 20.69200 0.044909 0.005916 -0.046969
1.11557 7.85276 21.95685 0.008867 -0.085313 -0.025619
4.77469 5.54477 20.69200 0.044909 0.005916 -0.046969
4.72080 2.90247 21.95685 0.008867 -0.085313 -0.025619
1.64101 5.50937 20.65450 -0.058867 -0.048448 0.018522
1.71862 2.94999 21.98303 0.070169 0.107137 -0.011002
5.24624 0.55907 20.65450 -0.058867 -0.048448 0.018522
5.32385 7.90028 21.98303 0.070169 0.107137 -0.011002
3.13560 5.26721 23.09054 -0.057465 -0.264289 0.183370
3.23479 3.40783 19.37997 -0.066188 0.019419 0.010042
6.74084 0.31692 23.09054 -0.057465 -0.264289 0.183370
6.84002 8.35812 19.37997 -0.066188 0.019419 0.010042
1.00600 1.40374 17.13766 -0.021640 0.021564 -0.025681
5.99085 8.06130 13.39362 0.010580 -0.015150 -0.069750
4.61124 6.35404 17.13766 -0.021640 0.021564 -0.025681
2.38561 3.11101 13.39362 0.010580 -0.015150 -0.069750
1.91857 0.13858 17.07376 -0.005043 -0.019592 -0.014848
5.00408 9.25393 13.51992 0.141305 -0.111696 -0.040119
5.52381 5.08887 17.07376 -0.005043 -0.019592 -0.014848
1.39884 4.30364 13.51992 0.141305 -0.111696 -0.040119
1.18147 4.58199 16.04868 -0.005290 0.040962 -0.039122
5.80818 5.18520 13.95185 -0.019975 -0.051350 -0.010203
4.78671 9.53229 16.04868 -0.005290 0.040962 -0.039122
2.20294 0.23491 13.95185 -0.019975 -0.051350 -0.010203
1.62308 5.91748 16.65983 0.020558 -0.033381 -0.007610
5.11719 3.88678 13.24558 0.049859 -0.020948 -0.016881
5.22832 0.96718 16.65983 0.020558 -0.033381 -0.007610
1.51195 8.83707 13.24558 0.049859 -0.020948 -0.016881
1.59612 7.86091 15.65060 0.077127 0.006127 -0.004095
6.24061 2.00031 13.95703 -0.023677 -0.030603 0.067337
5.20136 2.91061 15.65060 0.077127 0.006127 -0.004095
2.63538 6.95060 13.95703 -0.023677 -0.030603 0.067337
0.30510 7.08663 15.26041 0.006832 -0.001390 0.029785
0.46296 2.33905 14.57269 0.044277 0.024645 0.032837
3.91033 2.13634 15.26041 0.006832 -0.001390 0.029785
4.06819 7.28935 14.57269 0.044277 0.024645 0.032837
1.01685 1.19414 19.89059 0.093083 -0.076896 0.041980
1.05687 6.94072 21.56144 -0.035863 0.003914 0.037204
4.62209 6.14444 19.89059 0.093083 -0.076896 0.041980
4.66210 1.99042 21.56144 -0.035863 0.003914 0.037204
1.98201 0.04674 20.50278 -0.039377 0.085849 -0.063934
1.95808 8.16684 21.51878 0.045802 0.042345 -0.000230
5.58725 4.99704 20.50278 -0.039377 0.085849 -0.063934
5.56331 3.21655 21.51878 0.045802 0.042345 -0.000230
0.82894 4.96475 20.46266 0.029207 -0.007695 0.029499
0.87439 3.22539 21.53248 -0.026178 0.080884 -0.002010
4.43417 0.01446 20.46266 0.029207 -0.007695 0.029499
4.47962 8.17568 21.53248 -0.026178 0.080884 -0.002010
1.79926 6.08917 19.83767 0.031785 0.041170 -0.054411
1.74570 1.99775 21.71998 0.037268 -0.099624 0.019511
5.40449 1.13888 19.83767 0.031785 0.041170 -0.054411
5.35093 6.94805 21.71998 0.037268 -0.099624 0.019511
2.65178 6.11434 23.07874 -0.043472 -0.039878 0.039129
2.41330 3.21666 18.86919 0.047170 -0.010935 -0.011437
6.25702 1.16404 23.07874 -0.043472 -0.039878 0.039129
6.01854 8.16696 18.86919 0.047170 -0.010935 -0.011437
6.34301 9.67267 23.80160 0.109459 0.228531 -0.244690
0.41724 8.04661 18.87490 0.039777 -0.038433 -0.074432
2.73778 4.72238 23.80160 0.109459 0.228531 -0.244690
4.02247 3.09632 18.87490 0.039777 -0.038433 -0.074432
-----------------------------------------------------------------------------------
total drift: -0.004458 -0.002726 0.001453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9797224322 eV
energy without entropy= -504.9797224322 energy(sigma->0) = -504.97972243
d Force = 0.5933955E-02[ 0.574E-02, 0.613E-02] d Energy = 0.5939142E-02-0.519E-05
d Force =-0.1008222E+02[-0.101E+02,-0.101E+02] d Ewald =-0.1008221E+02-0.108E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005939 1 .order -0.005934 -0.006125 -0.005743
(g-gl).g = 0.132E+00 g.g = 0.125E+00 gl.gl = 0.562E-01
g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho = 0.194E-03
gamma = 2.35812
trial = 0.04893
opt step = 0.19572 (harmonic = 0.78357) maximal distance =0.01792156
next E = -505.022827 (d E = -0.04904)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9940943E-03 (-0.7876194E+00)
number of electron 320.0000015 magnetization
augmentation part 24.2939559 magnetization
free energy = -0.499575546156E+03 energy without entropy= -0.499575546156E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1704744E-01 (-0.1825322E-01)
number of electron 320.0000015 magnetization
augmentation part 24.2934434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
0.9101
free energy = -0.499592593597E+03 energy without entropy= -0.499592593597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7742595E-03 (-0.4155377E-03)
number of electron 320.0000015 magnetization
augmentation part 24.2932793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
0.9889 1.7751
free energy = -0.499591819338E+03 energy without entropy= -0.499591819338E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2496936E-03 (-0.3234990E-03)
number of electron 320.0000015 magnetization
augmentation part 24.2939495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.9776 0.9235 0.9235
free energy = -0.499591569644E+03 energy without entropy= -0.499591569644E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3509851E-04 (-0.5680236E-04)
number of electron 320.0000015 magnetization
augmentation part 24.2936956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.3866 0.8623 1.0203 1.0203
free energy = -0.499591534545E+03 energy without entropy= -0.499591534545E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7673108E-05 (-0.1070625E-04)
number of electron 320.0000015 magnetization
augmentation part 24.2935823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
2.4193 0.9159 0.9159 1.0784 1.0784
free energy = -0.499591542219E+03 energy without entropy= -0.499591542219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1537766E-05 (-0.6002993E-06)
number of electron 320.0000015 magnetization
augmentation part 24.2935823 magnetization
free energy = -0.499591543756E+03 energy without entropy= -0.499591543756E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6460 2 -41.6460 3 -44.5944 4 -44.5944 5-100.0332
6 -96.3475 7-100.0332 8 -96.3475 9 -79.8116 10 -75.8742
11 -79.8116 12 -75.8742 13 -80.1327 14 -75.8301 15 -80.1327
16 -75.8301 17 -79.3938 18 -76.3075 19 -79.3938 20 -76.3075
21 -79.7094 22 -76.2401 23 -79.7094 24 -76.2401 25 -78.4518
26 -77.0601 27 -78.4518 28 -77.0601 29 -78.5165 30 -76.8016
31 -78.5165 32 -76.8016 33 -77.4891 34 -77.3380 35 -77.4891
36 -77.3380 37 -80.7470 38 -80.6618 39 -80.7470 40 -80.6618
41 -80.6724 42 -80.5296 43 -80.6724 44 -80.5296 45 -81.4205
46 -79.8742 47 -81.4205 48 -79.8742 49 -42.4328 50 -39.7050
51 -42.4328 52 -39.7050 53 -42.2000 54 -40.1666 55 -42.2000
56 -40.1666 57 -42.1804 58 -40.0947 59 -42.1804 60 -40.0947
61 -42.1654 62 -40.0484 63 -42.1654 64 -40.0484 65 -41.4348
66 -39.7855 67 -41.4348 68 -39.7855 69 -39.9077 70 -41.0527
71 -39.9077 72 -41.0527 73 -43.6516 74 -44.1210 75 -43.6516
76 -44.1210 77 -44.1099 78 -44.0248 79 -44.1099 80 -44.0248
81 -44.0735 82 -43.9930 83 -44.0735 84 -43.9930 85 -43.4997
86 -44.0626 87 -43.4997 88 -44.0626 89 -45.2032 90 -43.2650
91 -45.2032 92 -43.2650 93 -45.1834 94 -43.2127 95 -45.1834
96 -43.2127
E-fermi : -2.0237 XC(G=0): -4.2104 alpha+bet : -3.1374
Fermi energy: -2.0237282799
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5255 2.00000
2 -28.5078 2.00000
3 -26.0966 2.00000
4 -26.0782 2.00000
5 -25.6696 2.00000
6 -25.5814 2.00000
7 -25.4837 2.00000
8 -25.4046 2.00000
9 -25.3870 2.00000
10 -25.1515 2.00000
11 -25.0430 2.00000
12 -24.9899 2.00000
13 -24.8487 2.00000
14 -24.8256 2.00000
15 -24.6049 2.00000
16 -24.6030 2.00000
17 -24.3615 2.00000
18 -24.3519 2.00000
19 -24.3274 2.00000
20 -24.3019 2.00000
21 -24.1040 2.00000
22 -24.0040 2.00000
23 -23.2845 2.00000
24 -23.2601 2.00000
25 -23.1703 2.00000
26 -23.1686 2.00000
27 -22.1818 2.00000
28 -22.1770 2.00000
29 -21.8905 2.00000
30 -21.8876 2.00000
31 -21.7043 2.00000
32 -21.5729 2.00000
33 -21.4977 2.00000
34 -21.3796 2.00000
35 -20.7981 2.00000
36 -20.6626 2.00000
37 -20.5994 2.00000
38 -20.5284 2.00000
39 -20.3752 2.00000
40 -20.3375 2.00000
41 -14.7721 2.00000
42 -14.3998 2.00000
43 -13.9673 2.00000
44 -13.9220 2.00000
45 -13.8022 2.00000
46 -13.6946 2.00000
47 -13.4505 2.00000
48 -13.1124 2.00000
49 -12.8770 2.00000
50 -12.8089 2.00000
51 -12.8013 2.00000
52 -12.7876 2.00000
53 -12.5656 2.00000
54 -12.5266 2.00000
55 -11.9464 2.00000
56 -11.7866 2.00000
57 -11.7713 2.00000
58 -11.6036 2.00000
59 -11.5705 2.00000
60 -11.2039 2.00000
61 -11.1296 2.00000
62 -11.1219 2.00000
63 -11.0790 2.00000
64 -10.9193 2.00000
65 -10.8732 2.00000
66 -10.8569 2.00000
67 -10.6985 2.00000
68 -10.6184 2.00000
69 -10.5060 2.00000
70 -10.4412 2.00000
71 -10.3334 2.00000
72 -10.2527 2.00000
73 -10.1476 2.00000
74 -10.1224 2.00000
75 -10.1155 2.00000
76 -9.9478 2.00000
77 -9.9423 2.00000
78 -9.7884 2.00000
79 -9.7273 2.00000
80 -9.7119 2.00000
81 -9.6793 2.00000
82 -9.5994 2.00000
83 -9.4795 2.00000
84 -9.2881 2.00000
85 -9.1801 2.00000
86 -8.8503 2.00000
87 -8.8146 2.00000
88 -8.6055 2.00000
89 -8.4975 2.00000
90 -8.4576 2.00000
91 -8.4054 2.00000
92 -8.3755 2.00000
93 -8.3158 2.00000
94 -8.2848 2.00000
95 -8.2095 2.00000
96 -8.2094 2.00000
97 -8.2031 2.00000
98 -8.1003 2.00000
99 -7.9833 2.00000
100 -7.9555 2.00000
101 -7.9295 2.00000
102 -7.8888 2.00000
103 -7.8702 2.00000
104 -7.8452 2.00000
105 -7.8097 2.00000
106 -7.7907 2.00000
107 -7.7158 2.00000
108 -7.7069 2.00000
109 -7.6732 2.00000
110 -7.5611 2.00000
111 -7.5123 2.00000
112 -7.4856 2.00000
113 -7.4423 2.00000
114 -7.4366 2.00000
115 -7.2788 2.00000
116 -7.2562 2.00000
117 -7.0615 2.00000
118 -6.9013 2.00000
119 -6.9010 2.00000
120 -6.7989 2.00000
121 -6.6988 2.00000
122 -6.6659 2.00000
123 -6.6616 2.00000
124 -6.5945 2.00000
125 -6.4126 2.00000
126 -6.3536 2.00000
127 -6.2297 2.00000
128 -6.2241 2.00000
129 -6.1979 2.00000
130 -6.1470 2.00000
131 -6.0161 2.00000
132 -5.9575 2.00000
133 -5.4523 2.00000
134 -5.3755 2.00000
135 -5.2860 2.00000
136 -5.2020 2.00000
137 -5.1735 2.00000
138 -5.0808 2.00000
139 -4.9730 2.00000
140 -4.7513 2.00000
141 -4.6483 2.00000
142 -4.6287 2.00000
143 -4.4908 2.00000
144 -4.4293 2.00000
145 -4.4108 2.00000
146 -4.3738 2.00000
147 -4.1359 2.00000
148 -4.1328 2.00000
149 -4.1119 2.00000
150 -4.0860 2.00000
151 -3.9973 2.00000
152 -3.9639 2.00000
153 -3.6930 2.00000
154 -3.5999 2.00000
155 -2.6648 2.00000
156 -2.6285 2.00000
157 -2.5426 2.00000
158 -2.4236 2.00000
159 -2.2879 2.00000
160 -2.2783 2.00000
161 -1.3093 0.00000
162 -0.0283 0.00000
163 0.1700 0.00000
164 0.6073 0.00000
165 1.1522 0.00000
166 1.4030 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
pseudopotential strength for first ion, spin component: 1
3.008 9.685 -0.001 0.002 -0.002 -0.001 0.005 -0.005
9.685 30.972 -0.002 0.008 -0.008 -0.004 0.018 -0.017
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0.005 0.018 -0.000 10.345 0.002 -0.001 14.567 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288560
Edisp (eV): -5.40358
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 80997.32477 81483.75570-88060.53346 -422.09339 258.80988 417.69702
Hartree 85780.53513 86125.29969-80241.28792 -254.75748 115.38594 243.95009
E(xc) -1471.35928 -1470.61533 -1473.95940 -0.74084 0.75111 1.29326
Local ************************163939.05656 652.15113 -336.29250 -628.34395
n-local -842.74854 -834.19498 -858.81935 -2.56008 -2.17338 0.98777
augment 207.92883 208.14289 219.81499 1.53369 -2.49926 -1.99421
Kinetic 6083.53744 6072.31029 6267.17732 25.24620 -32.74002 -34.13247
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86038 -6.81453 -6.00508 0.13112 -0.05730 -0.01965
-------------------------------------------------------------------------------------
Total 5.16787 2.88362 -1.81770 -1.08966 1.18447 -0.56215
in kB 4.46092 2.48915 -1.56904 -0.94060 1.02244 -0.48525
external pressure = 1.79 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11140 9.69784 15.15465 -0.083425 0.108297 0.058840
3.50617 4.74754 15.15465 -0.083425 0.108297 0.058840
6.84472 9.16237 21.20372 -0.208610 0.020929 0.145354
3.23948 4.21207 21.20372 -0.208610 0.020929 0.145354
3.18582 8.19382 19.00301 -0.119585 -0.192549 0.168802
4.03154 1.41924 12.80402 -0.241196 0.213823 0.171355
6.79105 3.24353 19.00301 -0.119585 -0.192549 0.168802
0.42630 6.36954 12.80402 -0.241196 0.213823 0.171355
0.81929 2.44000 18.82097 0.031105 -0.072593 0.038443
6.55612 7.19666 12.24602 -0.015124 -0.116825 -0.041977
4.42453 7.39029 18.82097 0.031105 -0.072593 0.038443
2.95089 2.24637 12.24602 -0.015124 -0.116825 -0.041977
3.19802 8.68767 20.49556 0.047557 0.044109 0.075754
4.24395 0.14225 12.14219 0.062265 -0.261781 -0.088151
6.80326 3.73737 20.49556 0.047557 0.044109 0.075754
0.63872 5.09255 12.14219 0.062265 -0.261781 -0.088151
3.14544 9.37988 18.18781 -0.033377 0.264150 -0.213625
3.64897 1.08072 14.27787 -0.015643 0.027929 0.042279
6.75067 4.42958 18.18781 -0.033377 0.264150 -0.213625
0.04374 6.03102 14.27787 -0.015643 0.027929 0.042279
2.00444 7.31208 18.84985 0.053770 0.000787 -0.051245
5.29276 2.23702 12.85778 0.166156 0.056613 0.024973
5.60968 2.36179 18.84985 0.053770 0.000787 -0.051245
1.68752 7.18731 12.85778 0.166156 0.056613 0.024973
1.20389 0.61502 16.60549 0.016273 -0.007306 0.033652
5.59228 8.69373 14.09819 -0.045680 0.063260 -0.033465
4.80913 5.56532 16.60549 0.016273 -0.007306 0.033652
1.98704 3.74343 14.09819 -0.045680 0.063260 -0.033465
1.89788 4.97818 16.58151 -0.050109 0.009183 -0.038389
4.95490 4.68466 13.81722 0.034155 0.062728 0.020686
5.50311 0.02789 16.58151 -0.050109 0.009183 -0.038389
1.34967 9.63495 13.81722 0.034155 0.062728 0.020686
0.65743 7.80673 15.94720 -0.091664 0.055444 0.040540
6.83451 1.89030 14.81044 0.033183 0.024805 -0.086683
4.26267 2.85644 15.94720 -0.091664 0.055444 0.040540
3.22928 6.84060 14.81044 0.033183 0.024805 -0.086683
1.16883 0.59477 20.69451 0.069549 0.011154 -0.080224
1.11538 7.85282 21.95639 0.015967 -0.077143 -0.024561
4.77407 5.54506 20.69451 0.069549 0.011154 -0.080224
4.72062 2.90253 21.95639 0.015967 -0.077143 -0.024561
1.64127 5.50986 20.65365 -0.061190 -0.056678 0.035806
1.71730 2.95098 21.98274 0.101827 0.092735 0.003195
5.24650 0.55956 20.65365 -0.061190 -0.056678 0.035806
5.32254 7.90127 21.98274 0.101827 0.092735 0.003195
3.13714 5.26843 23.08852 -0.067593 -0.220644 0.169537
3.23517 3.40756 19.37947 -0.056867 0.022323 0.021821
6.74237 0.31814 23.08852 -0.067593 -0.220644 0.169537
6.84041 8.35786 19.37947 -0.056867 0.022323 0.021821
1.00670 1.40547 17.13641 -0.020626 0.019599 -0.025691
5.99136 8.05821 13.39524 0.018571 -0.022090 -0.073804
4.61194 6.35577 17.13641 -0.020626 0.019599 -0.025691
2.38612 3.10792 13.39524 0.018571 -0.022090 -0.073804
1.91669 0.13802 17.07505 -0.002636 -0.019167 -0.012497
5.01096 9.25367 13.49650 0.131770 -0.104046 -0.026926
5.52192 5.08831 17.07505 -0.002636 -0.019167 -0.012497
1.40573 4.30337 13.49650 0.131770 -0.104046 -0.026926
1.17936 4.58619 16.04273 -0.007784 0.042175 -0.041329
5.80770 5.18445 13.95516 -0.026907 -0.058089 -0.014192
4.78459 9.53648 16.04273 -0.007784 0.042175 -0.041329
2.20246 0.23415 13.95516 -0.026907 -0.058089 -0.014192
1.62245 5.91757 16.66179 0.023924 -0.039289 -0.010379
5.11725 3.88491 13.24768 0.053214 -0.016504 -0.016223
5.22768 0.96727 16.66179 0.023924 -0.039289 -0.010379
1.51201 8.83520 13.24768 0.053214 -0.016504 -0.016223
1.59403 7.86487 15.65398 0.072696 0.003517 -0.005765
6.24212 2.00245 13.95803 -0.025180 -0.032033 0.067028
5.19926 2.91457 15.65398 0.072696 0.003517 -0.005765
2.63689 6.95274 13.95803 -0.025180 -0.032033 0.067028
0.30389 7.08921 15.26437 -0.004904 -0.023950 0.005163
0.46507 2.34300 14.56981 0.018515 0.010743 0.041996
3.90913 2.13892 15.26437 -0.004904 -0.023950 0.005163
4.07030 7.29330 14.56981 0.018515 0.010743 0.041996
1.01789 1.19460 19.89191 0.089278 -0.087165 0.061498
1.05670 6.94099 21.56069 -0.033516 0.005147 0.036758
4.62312 6.14489 19.89191 0.089278 -0.087165 0.061498
4.66194 1.99070 21.56069 -0.033516 0.005147 0.036758
1.98213 0.04706 20.50617 -0.054379 0.093366 -0.061257
1.95913 8.16718 21.51972 0.028648 0.032668 0.002614
5.58737 4.99736 20.50617 -0.054379 0.093366 -0.061257
5.56436 3.21689 21.51972 0.028648 0.032668 0.002614
0.82937 4.96570 20.46203 0.020577 -0.014512 0.028289
0.87380 3.22469 21.53113 -0.047429 0.088312 -0.013660
4.43460 0.01540 20.46203 0.020577 -0.014512 0.028289
4.47904 8.17499 21.53113 -0.047429 0.088312 -0.013660
1.79890 6.09007 19.83777 0.039308 0.050600 -0.071885
1.74494 1.99760 21.72315 0.035430 -0.086861 0.020024
5.40414 1.13977 19.83777 0.039308 0.050600 -0.071885
5.35017 6.94789 21.72315 0.035430 -0.086861 0.020024
2.64858 6.11369 23.08187 -0.023060 -0.065063 0.029058
2.41398 3.21729 18.86847 0.042366 -0.016888 -0.020193
6.25382 1.16339 23.08187 -0.023060 -0.065063 0.029058
6.01921 8.16758 18.86847 0.042366 -0.016888 -0.020193
6.34675 9.66930 23.79622 0.095708 0.205603 -0.211661
0.41830 8.04544 18.87586 0.034670 -0.038824 -0.079686
2.74151 4.71901 23.79622 0.095708 0.205603 -0.211661
4.02353 3.09515 18.87586 0.034670 -0.038824 -0.079686
-----------------------------------------------------------------------------------
total drift: -0.001256 0.005751 -0.003724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9951273193 eV
energy without entropy= -504.9951273193 energy(sigma->0) = -504.99512732
d Force = 0.1530197E-01[ 0.134E-01, 0.172E-01] d Energy = 0.1540489E-01-0.103E-03
d Force =-0.3007849E+02[-0.300E+02,-0.302E+02] d Ewald =-0.3007825E+02-0.236E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4630397E-01 (-0.3146950E+01)
number of electron 320.0000020 magnetization
augmentation part 24.2996476 magnetization
free energy = -0.499545238245E+03 energy without entropy= -0.499545238245E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6908204E-01 (-0.7415352E-01)
number of electron 320.0000021 magnetization
augmentation part 24.3020485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
0.9046
free energy = -0.499614320288E+03 energy without entropy= -0.499614320288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3365221E-02 (-0.1709330E-02)
number of electron 320.0000020 magnetization
augmentation part 24.2990049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
0.9839 1.6934
free energy = -0.499610955068E+03 energy without entropy= -0.499610955068E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1091093E-02 (-0.1274008E-02)
number of electron 320.0000020 magnetization
augmentation part 24.2993812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.9336 0.9381 0.9381
free energy = -0.499609863975E+03 energy without entropy= -0.499609863975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1349074E-03 (-0.2195662E-03)
number of electron 320.0000020 magnetization
augmentation part 24.2992179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.3400 1.0283 1.0283 0.8549
free energy = -0.499609729067E+03 energy without entropy= -0.499609729067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3406302E-04 (-0.4734655E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2990128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
2.3877 0.9699 0.9699 1.0448 1.0448
free energy = -0.499609763130E+03 energy without entropy= -0.499609763130E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1159133E-05 (-0.2844119E-05)
number of electron 320.0000021 magnetization
augmentation part 24.2990128 magnetization
free energy = -0.499609764289E+03 energy without entropy= -0.499609764289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6348 2 -41.6348 3 -44.5907 4 -44.5907 5-100.0211
6 -96.3549 7-100.0211 8 -96.3549 9 -79.7941 10 -75.8716
11 -79.7941 12 -75.8716 13 -80.1303 14 -75.8504 15 -80.1303
16 -75.8504 17 -79.3783 18 -76.2961 19 -79.3783 20 -76.2961
21 -79.7035 22 -76.2541 23 -79.7035 24 -76.2541 25 -78.4304
26 -76.9967 27 -78.4304 28 -76.9967 29 -78.5104 30 -76.7919
31 -78.5104 32 -76.7919 33 -77.4837 34 -77.3236 35 -77.4837
36 -77.3236 37 -80.7433 38 -80.6556 39 -80.7433 40 -80.6556
41 -80.6812 42 -80.5232 43 -80.6812 44 -80.5232 45 -81.4230
46 -79.8756 47 -81.4230 48 -79.8756 49 -42.4133 50 -39.7414
51 -42.4133 52 -39.7414 53 -42.1829 54 -39.9927 55 -42.1829
56 -39.9927 57 -42.1594 58 -40.0800 59 -42.1594 60 -40.0800
61 -42.1586 62 -40.0477 63 -42.1586 64 -40.0477 65 -41.4348
66 -39.7992 67 -41.4348 68 -39.7992 69 -39.9267 70 -41.0125
71 -39.9267 72 -41.0125 73 -43.6296 74 -44.1203 75 -43.6296
76 -44.1203 77 -44.1018 78 -44.0064 79 -44.1018 80 -44.0064
81 -44.0926 82 -43.9957 83 -44.0926 84 -43.9957 85 -43.5169
86 -44.0529 87 -43.5169 88 -44.0529 89 -45.1869 90 -43.2722
91 -45.1869 92 -43.2722 93 -45.2007 94 -43.2094 95 -45.2007
96 -43.2094
E-fermi : -2.0347 XC(G=0): -4.2101 alpha+bet : -3.1374
Fermi energy: -2.0347304909
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5274 2.00000
2 -28.5098 2.00000
3 -26.1017 2.00000
4 -26.0836 2.00000
5 -25.6671 2.00000
6 -25.5797 2.00000
7 -25.4785 2.00000
8 -25.4007 2.00000
9 -25.3865 2.00000
10 -25.1509 2.00000
11 -25.0399 2.00000
12 -24.9867 2.00000
13 -24.8684 2.00000
14 -24.8451 2.00000
15 -24.5975 2.00000
16 -24.5949 2.00000
17 -24.3606 2.00000
18 -24.3461 2.00000
19 -24.3261 2.00000
20 -24.3022 2.00000
21 -24.1022 2.00000
22 -24.0065 2.00000
23 -23.2716 2.00000
24 -23.2480 2.00000
25 -23.1519 2.00000
26 -23.1511 2.00000
27 -22.1835 2.00000
28 -22.1779 2.00000
29 -21.8799 2.00000
30 -21.8768 2.00000
31 -21.6675 2.00000
32 -21.5193 2.00000
33 -21.4881 2.00000
34 -21.3670 2.00000
35 -20.8092 2.00000
36 -20.6571 2.00000
37 -20.6243 2.00000
38 -20.5424 2.00000
39 -20.3708 2.00000
40 -20.3384 2.00000
41 -14.7644 2.00000
42 -14.3913 2.00000
43 -13.9619 2.00000
44 -13.9142 2.00000
45 -13.8016 2.00000
46 -13.6922 2.00000
47 -13.4489 2.00000
48 -13.1128 2.00000
49 -12.8704 2.00000
50 -12.8072 2.00000
51 -12.7970 2.00000
52 -12.7789 2.00000
53 -12.5664 2.00000
54 -12.5274 2.00000
55 -11.9432 2.00000
56 -11.7789 2.00000
57 -11.7624 2.00000
58 -11.5954 2.00000
59 -11.5589 2.00000
60 -11.1992 2.00000
61 -11.1280 2.00000
62 -11.1247 2.00000
63 -11.0743 2.00000
64 -10.9091 2.00000
65 -10.8712 2.00000
66 -10.8539 2.00000
67 -10.6905 2.00000
68 -10.6150 2.00000
69 -10.5038 2.00000
70 -10.4460 2.00000
71 -10.3301 2.00000
72 -10.2521 2.00000
73 -10.1480 2.00000
74 -10.1239 2.00000
75 -10.1144 2.00000
76 -9.9445 2.00000
77 -9.9356 2.00000
78 -9.7848 2.00000
79 -9.7206 2.00000
80 -9.7063 2.00000
81 -9.6775 2.00000
82 -9.6002 2.00000
83 -9.4493 2.00000
84 -9.2657 2.00000
85 -9.1235 2.00000
86 -8.8380 2.00000
87 -8.8058 2.00000
88 -8.5986 2.00000
89 -8.4924 2.00000
90 -8.4497 2.00000
91 -8.3975 2.00000
92 -8.3665 2.00000
93 -8.3114 2.00000
94 -8.2843 2.00000
95 -8.2230 2.00000
96 -8.2066 2.00000
97 -8.2018 2.00000
98 -8.0963 2.00000
99 -7.9828 2.00000
100 -7.9493 2.00000
101 -7.9257 2.00000
102 -7.8823 2.00000
103 -7.8649 2.00000
104 -7.8431 2.00000
105 -7.8056 2.00000
106 -7.7864 2.00000
107 -7.7072 2.00000
108 -7.7067 2.00000
109 -7.6724 2.00000
110 -7.5828 2.00000
111 -7.5044 2.00000
112 -7.4785 2.00000
113 -7.4361 2.00000
114 -7.4349 2.00000
115 -7.2811 2.00000
116 -7.2388 2.00000
117 -7.0502 2.00000
118 -6.8989 2.00000
119 -6.8867 2.00000
120 -6.7741 2.00000
121 -6.6978 2.00000
122 -6.6655 2.00000
123 -6.6424 2.00000
124 -6.5919 2.00000
125 -6.4035 2.00000
126 -6.3408 2.00000
127 -6.2159 2.00000
128 -6.2144 2.00000
129 -6.1903 2.00000
130 -6.1412 2.00000
131 -5.9997 2.00000
132 -5.9405 2.00000
133 -5.4450 2.00000
134 -5.3664 2.00000
135 -5.2731 2.00000
136 -5.1861 2.00000
137 -5.1643 2.00000
138 -5.0717 2.00000
139 -4.9661 2.00000
140 -4.7342 2.00000
141 -4.6397 2.00000
142 -4.6201 2.00000
143 -4.4770 2.00000
144 -4.4335 2.00000
145 -4.3835 2.00000
146 -4.3541 2.00000
147 -4.1404 2.00000
148 -4.1261 2.00000
149 -4.1141 2.00000
150 -4.0852 2.00000
151 -3.9964 2.00000
152 -3.9636 2.00000
153 -3.6818 2.00000
154 -3.5891 2.00000
155 -2.6649 2.00000
156 -2.6287 2.00000
157 -2.5420 2.00000
158 -2.4222 2.00000
159 -2.2999 2.00000
160 -2.2862 2.00000
161 -1.3081 0.00000
162 -0.0239 0.00000
163 0.1796 0.00000
164 0.6092 0.00000
165 1.1510 0.00000
166 1.4181 0.00000
167 1.8493 0.00000
168 1.9517 0.00000
169 2.0527 0.00000
170 2.1093 0.00000
171 2.1957 0.00000
172 2.4142 0.00000
173 2.5671 0.00000
174 2.5802 0.00000
175 2.7499 0.00000
176 2.8953 0.00000
177 2.9970 0.00000
178 3.0097 0.00000
179 3.0662 0.00000
180 3.1128 0.00000
181 3.1706 0.00000
182 3.2949 0.00000
183 3.3834 0.00000
184 3.4451 0.00000
185 3.5108 0.00000
186 3.5780 0.00000
187 3.7161 0.00000
188 3.7661 0.00000
189 3.8596 0.00000
190 3.8765 0.00000
191 3.9403 0.00000
192 4.0601 0.00000
193 4.1220 0.00000
194 4.1907 0.00000
195 4.2762 0.00000
196 4.2922 0.00000
197 4.3444 0.00000
198 4.5031 0.00000
199 4.5582 0.00000
200 4.6703 0.00000
201 4.8408 0.00000
202 5.0938 0.00000
203 5.1311 0.00000
204 5.1370 0.00000
205 5.2304 0.00000
206 5.2329 0.00000
207 5.2828 0.00000
208 5.3275 0.00000
209 5.4505 0.00000
210 5.4739 0.00000
211 5.4804 0.00000
212 5.5195 0.00000
213 5.5615 0.00000
214 5.6237 0.00000
215 5.6362 0.00000
216 5.6915 0.00000
217 5.7313 0.00000
218 5.8001 0.00000
219 5.8285 0.00000
220 5.8555 0.00000
221 5.8731 0.00000
222 5.9674 0.00000
223 6.0258 0.00000
224 6.0859 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5210 2.00000
2 -28.5122 2.00000
3 -26.0961 2.00000
4 -26.0870 2.00000
5 -25.6518 2.00000
6 -25.6106 2.00000
7 -25.4558 2.00000
8 -25.4187 2.00000
9 -25.3376 2.00000
10 -25.2210 2.00000
11 -25.0315 2.00000
12 -25.0055 2.00000
13 -24.8619 2.00000
14 -24.8502 2.00000
15 -24.6445 2.00000
16 -24.6365 2.00000
17 -24.4306 2.00000
18 -24.4145 2.00000
19 -24.1897 2.00000
20 -24.1641 2.00000
21 -24.0842 2.00000
22 -24.0144 2.00000
23 -23.2670 2.00000
24 -23.2552 2.00000
25 -23.1514 2.00000
26 -23.1511 2.00000
27 -22.1783 2.00000
28 -22.1759 2.00000
29 -21.9132 2.00000
30 -21.9086 2.00000
31 -21.6236 2.00000
32 -21.5479 2.00000
33 -21.4335 2.00000
34 -21.3765 2.00000
35 -20.7630 2.00000
36 -20.6847 2.00000
37 -20.6124 2.00000
38 -20.5728 2.00000
39 -20.3645 2.00000
40 -20.3486 2.00000
41 -14.7378 2.00000
42 -14.5700 2.00000
43 -13.9517 2.00000
44 -13.9248 2.00000
45 -13.8041 2.00000
46 -13.7394 2.00000
47 -13.3101 2.00000
48 -13.2127 2.00000
49 -13.0596 2.00000
50 -13.0344 2.00000
51 -12.7275 2.00000
52 -12.7202 2.00000
53 -12.4972 2.00000
54 -12.4376 2.00000
55 -11.8788 2.00000
56 -11.8560 2.00000
57 -11.5509 2.00000
58 -11.4672 2.00000
59 -11.4615 2.00000
60 -11.2322 2.00000
61 -11.1387 2.00000
62 -11.1149 2.00000
63 -11.0200 2.00000
64 -10.9375 2.00000
65 -10.8707 2.00000
66 -10.8627 2.00000
67 -10.7147 2.00000
68 -10.5953 2.00000
69 -10.4537 2.00000
70 -10.4084 2.00000
71 -10.2522 2.00000
72 -10.1967 2.00000
73 -10.1279 2.00000
74 -10.1071 2.00000
75 -10.0575 2.00000
76 -10.0081 2.00000
77 -9.9890 2.00000
78 -9.8961 2.00000
79 -9.7430 2.00000
80 -9.6681 2.00000
81 -9.6625 2.00000
82 -9.5567 2.00000
83 -9.3993 2.00000
84 -9.3152 2.00000
85 -9.0905 2.00000
86 -8.9279 2.00000
87 -8.7606 2.00000
88 -8.6384 2.00000
89 -8.5448 2.00000
90 -8.4945 2.00000
91 -8.3472 2.00000
92 -8.3144 2.00000
93 -8.2814 2.00000
94 -8.2479 2.00000
95 -8.2058 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288606
Edisp (eV): -5.40409
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81057.29859 81548.46742-88125.81074 -425.18700 243.38029 430.46661
Hartree 85841.68807 86190.70599-80306.03808 -258.48446 106.97546 249.37132
E(xc) -1471.47905 -1470.70317 -1474.05685 -0.73549 0.70429 1.34822
Local ************************164069.27464 659.61625 -312.70896 -645.39625
n-local -842.54285 -834.46039 -859.08914 -2.58917 -2.52891 1.11036
augment 208.07242 208.12390 219.82409 1.49829 -2.47419 -2.04739
Kinetic 6085.07418 6072.19087 6267.40150 24.67885 -31.87914 -35.22507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86145 -6.82439 -5.98975 0.13728 -0.07012 -0.00849
-------------------------------------------------------------------------------------
Total 6.16774 2.83369 -1.74569 -1.06544 1.39873 -0.38069
in kB 5.32400 2.44605 -1.50688 -0.91969 1.20739 -0.32861
external pressure = 2.09 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.573E+01 -.106E+01 0.150E+03 -.475E+01 0.120E+01 -.151E+03 -.106E+01 -.262E-01 0.118E+01 -.227E-03 0.180E-03 -.248E-02
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-----------------------------------------------------------------------------------------------
-.920E+01 0.246E+02 0.174E+03 -.853E-13 0.373E-12 0.467E-11 0.920E+01 -.246E+02 -.174E+03 -.702E-02 -.291E-01 -.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10600 9.69986 15.15314 -0.069410 0.114760 0.039524
3.50076 4.74957 15.15314 -0.069410 0.114760 0.039524
6.84461 9.16436 21.20226 -0.212883 0.006503 0.137793
3.23938 4.21407 21.20226 -0.212883 0.006503 0.137793
3.18535 8.19436 19.00393 -0.082246 -0.079408 0.103715
4.03133 1.41450 12.81319 -0.256256 0.060424 0.180309
6.79059 3.24406 19.00393 -0.082246 -0.079408 0.103715
0.42609 6.36480 12.81319 -0.256256 0.060424 0.180309
0.81430 2.43793 18.82313 0.183345 -0.089670 0.027996
6.55708 7.17580 12.23828 -0.076150 -0.082796 -0.089947
4.41954 7.38823 18.82313 0.183345 -0.089670 0.027996
2.95184 2.22551 12.23828 -0.076150 -0.082796 -0.089947
3.19697 8.68338 20.49803 0.042476 0.109072 0.047386
4.25377 0.12577 12.16907 0.045930 -0.181708 -0.088925
6.80221 3.73308 20.49803 0.042476 0.109072 0.047386
0.64853 5.07607 12.16907 0.045930 -0.181708 -0.088925
3.14663 9.38035 18.18439 -0.029102 0.170729 -0.087086
3.64058 1.09026 14.28693 -0.004654 0.005219 0.023054
6.75186 4.43005 18.18439 -0.029102 0.170729 -0.087086
0.03535 6.04055 14.28693 -0.004654 0.005219 0.023054
2.00922 7.31139 18.84898 -0.128636 -0.045724 -0.065620
5.28808 2.23435 12.86057 0.230733 0.089927 0.030013
5.61445 2.36109 18.84898 -0.128636 -0.045724 -0.065620
1.68285 7.18465 12.86057 0.230733 0.089927 0.030013
1.20166 0.61488 16.60704 -0.000806 -0.003329 0.024487
5.59185 8.70110 14.08158 -0.020852 0.045058 -0.019749
4.80690 5.56517 16.60704 -0.000806 -0.003329 0.024487
1.98662 3.75080 14.08158 -0.020852 0.045058 -0.019749
1.89491 4.97859 16.57426 -0.067778 0.021356 -0.039585
4.95522 4.68067 13.82149 0.042606 0.077652 0.032250
5.50014 0.02830 16.57426 -0.067778 0.021356 -0.039585
1.34998 9.63096 13.82149 0.042606 0.077652 0.032250
0.65338 7.80973 15.95300 -0.055633 0.127457 0.109831
6.83953 1.89545 14.80888 0.088761 0.051828 -0.093613
4.25861 2.85943 15.95300 -0.055633 0.127457 0.109831
3.23430 6.84574 14.80888 0.088761 0.051828 -0.093613
1.16758 0.59536 20.69951 0.118771 0.021989 -0.145725
1.11501 7.85295 21.95547 0.030371 -0.060689 -0.022629
4.77282 5.54565 20.69951 0.118771 0.021989 -0.145725
4.72024 2.90265 21.95547 0.030371 -0.060689 -0.022629
1.64178 5.51083 20.65195 -0.065228 -0.072666 0.070380
1.71468 2.95297 21.98217 0.164607 0.062989 0.031278
5.24702 0.56053 20.65195 -0.065228 -0.072666 0.070380
5.31991 7.90326 21.98217 0.164607 0.062989 0.031278
3.14021 5.27088 23.08447 -0.093278 -0.129228 0.145818
3.23594 3.40704 19.37847 -0.037536 0.028110 0.045316
6.74544 0.32059 23.08447 -0.093278 -0.129228 0.145818
6.84118 8.35733 19.37847 -0.037536 0.028110 0.045316
1.00810 1.40893 17.13391 -0.018064 0.014613 -0.026824
5.99238 8.05203 13.39848 0.030511 -0.030757 -0.072773
4.61334 6.35922 17.13391 -0.018064 0.014613 -0.026824
2.38715 3.10174 13.39848 0.030511 -0.030757 -0.072773
1.91292 0.13690 17.07763 0.002247 -0.017886 -0.007974
5.02473 9.25313 13.44965 0.109898 -0.086178 0.015719
5.51816 5.08719 17.07763 0.002247 -0.017886 -0.007974
1.41949 4.30284 13.44965 0.109898 -0.086178 0.015719
1.17513 4.59457 16.03084 -0.009905 0.045817 -0.044131
5.80674 5.18294 13.96177 -0.041811 -0.072120 -0.022728
4.78036 9.54487 16.03084 -0.009905 0.045817 -0.044131
2.20150 0.23265 13.96177 -0.041811 -0.072120 -0.022728
1.62118 5.91776 16.66571 0.031727 -0.055489 -0.016836
5.11737 3.88116 13.25188 0.059717 -0.006403 -0.014815
5.22641 0.96746 16.66571 0.031727 -0.055489 -0.016836
1.51213 8.83146 13.25188 0.059717 -0.006403 -0.014815
1.58983 7.87279 15.66073 0.064729 -0.001724 -0.009483
6.24514 2.00673 13.96005 -0.027064 -0.034758 0.067152
5.19507 2.92250 15.66073 0.064729 -0.001724 -0.009483
2.63991 6.95702 13.96005 -0.027064 -0.034758 0.067152
0.30149 7.09437 15.27228 -0.028159 -0.068418 -0.044013
0.46929 2.35090 14.56404 -0.032357 -0.016368 0.060048
3.90673 2.14407 15.27228 -0.028159 -0.068418 -0.044013
4.07452 7.30120 14.56404 -0.032357 -0.016368 0.060048
1.01996 1.19551 19.89453 0.081434 -0.107278 0.100000
1.05638 6.94155 21.55918 -0.028700 0.007903 0.035804
4.62519 6.14580 19.89453 0.081434 -0.107278 0.100000
4.66161 1.99125 21.55918 -0.028700 0.007903 0.035804
1.98237 0.04770 20.51295 -0.083999 0.108361 -0.056329
1.96122 8.16787 21.52158 -0.005770 0.013442 0.007905
5.58760 4.99800 20.51295 -0.083999 0.108361 -0.056329
5.56646 3.21758 21.52158 -0.005770 0.013442 0.007905
0.83024 4.96759 20.46076 0.003172 -0.028078 0.025599
0.87263 3.22331 21.52843 -0.089652 0.103058 -0.037225
4.43547 0.01729 20.46076 0.003172 -0.028078 0.025599
4.47787 8.17360 21.52843 -0.089652 0.103058 -0.037225
1.79819 6.09186 19.83798 0.054374 0.069851 -0.107166
1.74342 1.99729 21.72949 0.031658 -0.059386 0.020950
5.40343 1.14157 19.83798 0.054374 0.069851 -0.107166
5.34866 6.94758 21.72949 0.031658 -0.059386 0.020950
2.64218 6.11239 23.08813 0.021672 -0.120409 0.008285
2.41533 3.21853 18.86702 0.032985 -0.028453 -0.037946
6.24741 1.16209 23.08813 0.021672 -0.120409 0.008285
6.02056 8.16883 18.86702 0.032985 -0.028453 -0.037946
6.35422 9.66257 23.78546 0.070135 0.161974 -0.149229
0.42041 8.04310 18.87779 0.024069 -0.039170 -0.090263
2.74898 4.71227 23.78546 0.070135 0.161974 -0.149229
4.02564 3.09280 18.87779 0.024069 -0.039170 -0.090263
-----------------------------------------------------------------------------------
total drift: -0.002454 0.002505 0.001793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0138530603 eV
energy without entropy= -505.0138530603 energy(sigma->0) = -505.01385306
d Force = 0.1821314E-01[ 0.967E-02, 0.268E-01] d Energy = 0.1872574E-01-0.513E-03
d Force =-0.5941047E+02[-0.589E+02,-0.599E+02] d Ewald =-0.5940839E+02-0.207E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2957754E+00 (-0.1252488E+02)
number of electron 319.9999999 magnetization
augmentation part 24.3081540 magnetization
free energy = -0.499313987691E+03 energy without entropy= -0.499313987691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2903351E+00 (-0.3139712E+00)
number of electron 319.9999999 magnetization
augmentation part 24.3266888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
0.8840
free energy = -0.499604322762E+03 energy without entropy= -0.499604322762E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1440939E-01 (-0.8013864E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3097142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
1.0135 1.4727
free energy = -0.499589913372E+03 energy without entropy= -0.499589913372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5141915E-02 (-0.4878484E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3067137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
1.7525 0.9974 0.9974
free energy = -0.499584771457E+03 energy without entropy= -0.499584771457E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5485732E-03 (-0.9020187E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3077761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.2844 1.0385 1.0385 0.8853
free energy = -0.499584222883E+03 energy without entropy= -0.499584222883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1480697E-03 (-0.1621838E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3073793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.4135 1.1248 1.1248 0.9796 0.9796
free energy = -0.499584370953E+03 energy without entropy= -0.499584370953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1819571E-05 (-0.1381235E-04)
number of electron 319.9999999 magnetization
augmentation part 24.3075373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
2.6866 1.6796 0.9723 0.9723 1.2436 0.8385
free energy = -0.499584369134E+03 energy without entropy= -0.499584369134E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3195852E-04 (-0.6919078E-05)
number of electron 319.9999999 magnetization
augmentation part 24.3073476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
2.6350 1.5942 1.4632 0.9940 0.9940 0.8999 0.8999
free energy = -0.499584401092E+03 energy without entropy= -0.499584401092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1830004E-04 (-0.1265167E-05)
number of electron 319.9999999 magnetization
augmentation part 24.3074556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5439 2.2169 1.2732 1.2732 1.0017 1.0017 0.8620 0.8371
free energy = -0.499584419392E+03 energy without entropy= -0.499584419392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2859907E-04 (-0.6431770E-06)
number of electron 319.9999999 magnetization
augmentation part 24.3074791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.6896 2.5413 1.4107 1.4107 0.9786 0.9786 0.8791 0.8652 0.8652
free energy = -0.499584447991E+03 energy without entropy= -0.499584447991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2485192E-04 (-0.3028101E-06)
number of electron 319.9999999 magnetization
augmentation part 24.3074918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
2.9798 2.6173 1.5737 1.5737 1.0411 1.0411 0.9618 0.9618 0.8540 0.8540
free energy = -0.499584472843E+03 energy without entropy= -0.499584472843E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2623891E-04 (-0.4459144E-06)
number of electron 319.9999999 magnetization
augmentation part 24.3074712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
3.2374 2.5937 1.6262 1.6262 1.0736 1.0736 0.9720 0.9720 0.8619 0.8963
0.8963
free energy = -0.499584499082E+03 energy without entropy= -0.499584499082E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1553586E-04 (-0.9328016E-07)
number of electron 319.9999999 magnetization
augmentation part 24.3074675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
3.3189 2.7644 2.2933 1.4120 1.4120 1.0825 1.0825 0.9866 0.9866 0.8868
0.8033 0.8033
free energy = -0.499584514618E+03 energy without entropy= -0.499584514618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1195353E-04 (-0.5664921E-07)
number of electron 319.9999999 magnetization
augmentation part 24.3074548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
5.0101 2.6244 2.4927 1.4519 1.4519 1.1501 1.1501 0.9875 0.9875 0.8899
0.8899 0.8681 0.8681
free energy = -0.499584526571E+03 energy without entropy= -0.499584526571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8313582E-05 (-0.3735068E-07)
number of electron 319.9999999 magnetization
augmentation part 24.3074548 magnetization
free energy = -0.499584534885E+03 energy without entropy= -0.499584534885E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5957 2 -41.5957 3 -44.5789 4 -44.5789 5 -99.9898
6 -96.3781 7 -99.9898 8 -96.3781 9 -79.7518 10 -75.8721
11 -79.7518 12 -75.8721 13 -80.1192 14 -75.9020 15 -80.1192
16 -75.9020 17 -79.3401 18 -76.2791 19 -79.3401 20 -76.2791
21 -79.6850 22 -76.2882 23 -79.6850 24 -76.2882 25 -78.3775
26 -76.8209 27 -78.3775 28 -76.8209 29 -78.4854 30 -76.7672
31 -78.4854 32 -76.7672 33 -77.4621 34 -77.2847 35 -77.4621
36 -77.2847 37 -80.7302 38 -80.6387 39 -80.7302 40 -80.6387
41 -80.6933 42 -80.5053 43 -80.6933 44 -80.5053 45 -81.4230
46 -79.8716 47 -81.4230 48 -79.8716 49 -42.3620 50 -39.7718
51 -42.3620 52 -39.7718 53 -42.1383 54 -39.5930 55 -42.1383
56 -39.5930 57 -42.1021 58 -40.0468 59 -42.1021 60 -40.0468
61 -42.1278 62 -40.0434 63 -42.1278 64 -40.0434 65 -41.4218
66 -39.8206 67 -41.4218 68 -39.8206 69 -39.9598 70 -40.9184
71 -39.9598 72 -40.9184 73 -43.5794 74 -44.1150 75 -43.5794
76 -44.1150 77 -44.0797 78 -43.9650 79 -44.0797 80 -43.9650
81 -44.1258 82 -43.9964 83 -44.1258 84 -43.9964 85 -43.5463
86 -44.0269 87 -43.5463 88 -44.0269 89 -45.1439 90 -43.2799
91 -45.1439 92 -43.2799 93 -45.2256 94 -43.1958 95 -45.2256
96 -43.1958
E-fermi : -2.0258 XC(G=0): -4.2151 alpha+bet : -3.1374
Fermi energy: -2.0257525253
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5261 2.00000
2 -28.5087 2.00000
3 -26.1026 2.00000
4 -26.0848 2.00000
5 -25.6579 2.00000
6 -25.5754 2.00000
7 -25.4616 2.00000
8 -25.3889 2.00000
9 -25.3779 2.00000
10 -25.1449 2.00000
11 -25.0259 2.00000
12 -24.9737 2.00000
13 -24.9048 2.00000
14 -24.8811 2.00000
15 -24.5770 2.00000
16 -24.5732 2.00000
17 -24.3550 2.00000
18 -24.3307 2.00000
19 -24.3102 2.00000
20 -24.2892 2.00000
21 -24.0901 2.00000
22 -24.0038 2.00000
23 -23.2326 2.00000
24 -23.2101 2.00000
25 -23.1027 2.00000
26 -23.1020 2.00000
27 -22.1782 2.00000
28 -22.1717 2.00000
29 -21.8481 2.00000
30 -21.8445 2.00000
31 -21.5709 2.00000
32 -21.4610 2.00000
33 -21.3787 2.00000
34 -21.3308 2.00000
35 -20.8298 2.00000
36 -20.6657 2.00000
37 -20.6631 2.00000
38 -20.5315 2.00000
39 -20.3614 2.00000
40 -20.3378 2.00000
41 -14.7435 2.00000
42 -14.3692 2.00000
43 -13.9442 2.00000
44 -13.8901 2.00000
45 -13.7954 2.00000
46 -13.6831 2.00000
47 -13.4383 2.00000
48 -13.1080 2.00000
49 -12.8535 2.00000
50 -12.8007 2.00000
51 -12.7803 2.00000
52 -12.7522 2.00000
53 -12.5619 2.00000
54 -12.5230 2.00000
55 -11.9311 2.00000
56 -11.7593 2.00000
57 -11.7356 2.00000
58 -11.5702 2.00000
59 -11.5273 2.00000
60 -11.1834 2.00000
61 -11.1248 2.00000
62 -11.1212 2.00000
63 -11.0696 2.00000
64 -10.9104 2.00000
65 -10.8473 2.00000
66 -10.8438 2.00000
67 -10.6650 2.00000
68 -10.6009 2.00000
69 -10.4932 2.00000
70 -10.4505 2.00000
71 -10.3181 2.00000
72 -10.2455 2.00000
73 -10.1483 2.00000
74 -10.1166 2.00000
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76 -9.9322 2.00000
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78 -9.7690 2.00000
79 -9.7011 2.00000
80 -9.6919 2.00000
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88 -8.5796 2.00000
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90 -8.4300 2.00000
91 -8.3723 2.00000
92 -8.3390 2.00000
93 -8.2971 2.00000
94 -8.2889 2.00000
95 -8.2460 2.00000
96 -8.1976 2.00000
97 -8.1824 2.00000
98 -8.0795 2.00000
99 -7.9762 2.00000
100 -7.9282 2.00000
101 -7.9124 2.00000
102 -7.8630 2.00000
103 -7.8487 2.00000
104 -7.8336 2.00000
105 -7.7890 2.00000
106 -7.7711 2.00000
107 -7.7010 2.00000
108 -7.6780 2.00000
109 -7.6706 2.00000
110 -7.6298 2.00000
111 -7.4793 2.00000
112 -7.4590 2.00000
113 -7.4181 2.00000
114 -7.4091 2.00000
115 -7.3304 2.00000
116 -7.1483 2.00000
117 -6.9992 2.00000
118 -6.8810 2.00000
119 -6.8472 2.00000
120 -6.7060 2.00000
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122 -6.6551 2.00000
123 -6.5926 2.00000
124 -6.5781 2.00000
125 -6.3715 2.00000
126 -6.3023 2.00000
127 -6.1874 2.00000
128 -6.1826 2.00000
129 -6.1533 2.00000
130 -6.1220 2.00000
131 -5.9582 2.00000
132 -5.8979 2.00000
133 -5.4210 2.00000
134 -5.3369 2.00000
135 -5.2419 2.00000
136 -5.1416 2.00000
137 -5.1318 2.00000
138 -5.0427 2.00000
139 -4.9476 2.00000
140 -4.7016 2.00000
141 -4.6135 2.00000
142 -4.6010 2.00000
143 -4.4591 2.00000
144 -4.4313 2.00000
145 -4.3073 2.00000
146 -4.2895 2.00000
147 -4.1519 2.00000
148 -4.1228 2.00000
149 -4.0956 2.00000
150 -4.0630 2.00000
151 -3.9656 2.00000
152 -3.9596 2.00000
153 -3.6515 2.00000
154 -3.5614 2.00000
155 -2.6690 2.00000
156 -2.6313 2.00000
157 -2.5451 2.00000
158 -2.4222 2.00000
159 -2.3312 2.00000
160 -2.3085 2.00000
161 -1.3072 0.00000
162 -0.0223 0.00000
163 0.1918 0.00000
164 0.6093 0.00000
165 1.1502 0.00000
166 1.4351 0.00000
167 1.8464 0.00000
168 1.9470 0.00000
169 2.0640 0.00000
170 2.1269 0.00000
171 2.1973 0.00000
172 2.4020 0.00000
173 2.5924 0.00000
174 2.6210 0.00000
175 2.7931 0.00000
176 2.9005 0.00000
177 2.9914 0.00000
178 3.0151 0.00000
179 3.0654 0.00000
180 3.1074 0.00000
181 3.2174 0.00000
182 3.2902 0.00000
183 3.4021 0.00000
184 3.4571 0.00000
185 3.5461 0.00000
186 3.6148 0.00000
187 3.7292 0.00000
188 3.7631 0.00000
189 3.8554 0.00000
190 3.9008 0.00000
191 3.9113 0.00000
192 4.0826 0.00000
193 4.1233 0.00000
194 4.2271 0.00000
195 4.2922 0.00000
196 4.3057 0.00000
197 4.3588 0.00000
198 4.5066 0.00000
199 4.5850 0.00000
200 4.6715 0.00000
201 4.8598 0.00000
202 5.0516 0.00000
203 5.1157 0.00000
204 5.1476 0.00000
205 5.2176 0.00000
206 5.2514 0.00000
207 5.3030 0.00000
208 5.3377 0.00000
209 5.4521 0.00000
210 5.4594 0.00000
211 5.5026 0.00000
212 5.5229 0.00000
213 5.5518 0.00000
214 5.6353 0.00000
215 5.6620 0.00000
216 5.6992 0.00000
217 5.7484 0.00000
218 5.8039 0.00000
219 5.8362 0.00000
220 5.8579 0.00000
221 5.8851 0.00000
222 5.9710 0.00000
223 6.0225 0.00000
224 6.1054 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5198 2.00000
2 -28.5110 2.00000
3 -26.0971 2.00000
4 -26.0882 2.00000
5 -25.6433 2.00000
6 -25.6042 2.00000
7 -25.4409 2.00000
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10 -25.2136 2.00000
11 -25.0186 2.00000
12 -24.9926 2.00000
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14 -24.8864 2.00000
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16 -24.6240 2.00000
17 -24.3978 2.00000
18 -24.3825 2.00000
19 -24.1849 2.00000
20 -24.1661 2.00000
21 -24.0722 2.00000
22 -24.0110 2.00000
23 -23.2282 2.00000
24 -23.2169 2.00000
25 -23.1024 2.00000
26 -23.1020 2.00000
27 -22.1738 2.00000
28 -22.1708 2.00000
29 -21.8755 2.00000
30 -21.8715 2.00000
31 -21.5332 2.00000
32 -21.4394 2.00000
33 -21.3950 2.00000
34 -21.3297 2.00000
35 -20.7765 2.00000
36 -20.6944 2.00000
37 -20.6380 2.00000
38 -20.5686 2.00000
39 -20.3592 2.00000
40 -20.3487 2.00000
41 -14.7132 2.00000
42 -14.5437 2.00000
43 -13.9322 2.00000
44 -13.9018 2.00000
45 -13.7952 2.00000
46 -13.7301 2.00000
47 -13.3002 2.00000
48 -13.1964 2.00000
49 -13.0530 2.00000
50 -13.0300 2.00000
51 -12.7174 2.00000
52 -12.7171 2.00000
53 -12.4844 2.00000
54 -12.4232 2.00000
55 -11.8633 2.00000
56 -11.8290 2.00000
57 -11.5374 2.00000
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60 -11.2092 2.00000
61 -11.1268 2.00000
62 -11.1052 2.00000
63 -11.0237 2.00000
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65 -10.8408 2.00000
66 -10.8326 2.00000
67 -10.6935 2.00000
68 -10.5804 2.00000
69 -10.4539 2.00000
70 -10.4151 2.00000
71 -10.2438 2.00000
72 -10.1839 2.00000
73 -10.1327 2.00000
74 -10.1065 2.00000
75 -10.0457 2.00000
76 -10.0021 2.00000
77 -9.9657 2.00000
78 -9.8741 2.00000
79 -9.7270 2.00000
80 -9.6577 2.00000
81 -9.6439 2.00000
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83 -9.3612 2.00000
84 -9.3010 2.00000
85 -8.9632 2.00000
86 -8.8659 2.00000
87 -8.7363 2.00000
88 -8.6181 2.00000
89 -8.5196 2.00000
90 -8.4587 2.00000
91 -8.3340 2.00000
92 -8.2929 2.00000
93 -8.2711 2.00000
94 -8.2324 2.00000
95 -8.1969 2.00000
96 -8.1877 2.00000
97 -8.1297 2.00000
98 -8.0452 2.00000
99 -8.0360 2.00000
100 -8.0040 2.00000
101 -7.9581 2.00000
102 -7.9434 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288612
Edisp (eV): -5.40380
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81175.99152 81674.31387-88254.43633 -431.35543 212.38598 456.54571
Hartree 85961.87043 86318.48584-80433.44670 -266.16578 89.94501 260.62165
E(xc) -1471.67017 -1470.83920 -1474.21909 -0.73197 0.61048 1.45625
Local ************************164325.52063 674.77766 -265.08970 -680.57441
n-local -842.05667 -834.97166 -859.46858 -2.58787 -3.21879 1.34283
augment 208.33121 208.05922 219.84020 1.43207 -2.43615 -2.13673
Kinetic 6087.83943 6071.66502 6267.84979 23.55580 -30.43830 -37.11748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86554 -6.84441 -5.96551 0.15379 -0.09606 0.01170
-------------------------------------------------------------------------------------
Total 8.09256 2.45563 -1.58695 -0.92172 1.66246 0.14952
in kB 6.98551 2.11971 -1.36986 -0.79564 1.43504 0.12906
external pressure = 2.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.575E+01 -.112E+01 0.151E+03 -.481E+01 0.124E+01 -.152E+03 -.101E+01 -.598E-02 0.115E+01 0.334E-04 -.595E-05 0.144E-03
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-----------------------------------------------------------------------------------------------
-.158E+02 0.298E+02 0.172E+03 0.490E-12 0.586E-12 0.536E-11 0.158E+02 -.298E+02 -.172E+03 -.148E-02 -.241E-02 -.897E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09520 9.70391 15.15013 -0.048246 0.118969 -0.005782
3.48996 4.75361 15.15013 -0.048246 0.118969 -0.005782
6.84440 9.16836 21.19932 -0.222055 -0.023169 0.119695
3.23917 4.21806 21.19932 -0.222055 -0.023169 0.119695
3.18441 8.19543 19.00576 -0.003183 0.150415 -0.026667
4.03091 1.40502 12.83153 -0.299078 -0.240335 0.206156
6.78965 3.24513 19.00576 -0.003183 0.150415 -0.026667
0.42567 6.35532 12.83153 -0.299078 -0.240335 0.206156
0.80432 2.43380 18.82746 0.493661 -0.125908 0.008018
6.55898 7.13408 12.22280 -0.161664 -0.057309 -0.175972
4.40956 7.38409 18.82746 0.493661 -0.125908 0.008018
2.95375 2.18378 12.22280 -0.161664 -0.057309 -0.175972
3.19487 8.67480 20.50298 0.032148 0.238821 -0.004362
4.27340 0.09281 12.22284 -0.032219 0.051153 -0.165281
6.80011 3.72451 20.50298 0.032148 0.238821 -0.004362
0.66816 5.04310 12.22284 -0.032219 0.051153 -0.165281
3.14901 9.38128 18.17757 -0.021647 -0.010630 0.162877
3.62380 1.10932 14.30505 0.026191 -0.056045 -0.056558
6.75424 4.43098 18.17757 -0.021647 -0.010630 0.162877
0.01856 6.05962 14.30505 0.026191 -0.056045 -0.056558
2.01876 7.31001 18.84723 -0.503399 -0.143917 -0.094729
5.27874 2.22902 12.86614 0.351814 0.145085 0.031448
5.62399 2.35971 18.84723 -0.503399 -0.143917 -0.094729
1.67350 7.17931 12.86614 0.351814 0.145085 0.031448
1.19720 0.61458 16.61016 -0.035619 0.008983 0.009297
5.59101 8.71584 14.04834 0.087778 -0.042447 -0.003746
4.80243 5.56487 16.61016 -0.035619 0.008983 0.009297
1.98577 3.76555 14.04834 0.087778 -0.042447 -0.003746
1.88897 4.97941 16.55975 -0.116719 0.059364 -0.041538
4.95585 4.67269 13.83004 0.065585 0.109149 0.052595
5.49420 0.02911 16.55975 -0.116719 0.059364 -0.041538
1.35061 9.62299 13.83004 0.065585 0.109149 0.052595
0.64527 7.81572 15.96461 0.020536 0.270992 0.250117
6.84958 1.90574 14.80577 0.194461 0.104523 -0.113002
4.25051 2.86543 15.96461 0.020536 0.270992 0.250117
3.24434 6.85603 14.80577 0.194461 0.104523 -0.113002
1.16508 0.59653 20.70952 0.218986 0.043765 -0.275603
1.11426 7.85320 21.95363 0.059074 -0.028158 -0.017524
4.77031 5.54683 20.70952 0.218986 0.043765 -0.275603
4.71949 2.90291 21.95363 0.059074 -0.028158 -0.017524
1.64282 5.51278 20.64854 -0.072186 -0.104654 0.140928
1.70943 2.95694 21.98103 0.290297 -0.001917 0.088014
5.24805 0.56248 20.64854 -0.072186 -0.104654 0.140928
5.31466 7.90723 21.98103 0.290297 -0.001917 0.088014
3.14635 5.27578 23.07639 -0.169421 0.065047 0.118801
3.23748 3.40598 19.37648 0.002920 0.039288 0.093707
6.75158 0.32548 23.07639 -0.169421 0.065047 0.118801
6.84272 8.35628 19.37648 0.002920 0.039288 0.093707
1.01090 1.41584 17.12892 -0.011076 -0.000718 -0.033177
5.99443 8.03967 13.40496 0.034824 -0.021836 -0.031276
4.61613 6.36614 17.12892 -0.011076 -0.000718 -0.033177
2.38919 3.08938 13.40496 0.034824 -0.021836 -0.031276
1.90539 0.13465 17.08278 0.011176 -0.014392 0.000881
5.05226 9.25206 13.35596 0.047119 -0.035151 0.170634
5.51062 5.08495 17.08278 0.011176 -0.014392 0.000881
1.44703 4.30177 13.35596 0.047119 -0.035151 0.170634
1.16667 4.61134 16.00705 -0.003928 0.056375 -0.042657
5.80482 5.17993 13.97500 -0.076686 -0.103816 -0.039833
4.77190 9.56164 16.00705 -0.003928 0.056375 -0.042657
2.19958 0.22964 13.97500 -0.076686 -0.103816 -0.039833
1.61864 5.91813 16.67354 0.050562 -0.104604 -0.033035
5.11761 3.87367 13.26028 0.071458 0.018391 -0.008193
5.22387 0.96784 16.67354 0.050562 -0.104604 -0.033035
1.51237 8.82397 13.26028 0.071458 0.018391 -0.008193
1.58144 7.88864 15.67424 0.047296 -0.012896 -0.015052
6.25119 2.01528 13.96407 -0.024537 -0.040409 0.073897
5.18668 2.93835 15.67424 0.047296 -0.012896 -0.015052
2.64595 6.96558 13.96407 -0.024537 -0.040409 0.073897
0.29668 7.10469 15.28810 -0.073168 -0.152105 -0.137321
0.47773 2.36670 14.55252 -0.129226 -0.067148 0.096099
3.90192 2.15439 15.28810 -0.073168 -0.152105 -0.137321
4.08296 7.31700 14.55252 -0.129226 -0.067148 0.096099
1.02410 1.19733 19.89979 0.064545 -0.146640 0.176040
1.05573 6.94266 21.55617 -0.019051 0.013184 0.033972
4.62933 6.14763 19.89979 0.064545 -0.146640 0.176040
4.66096 1.99236 21.55617 -0.019051 0.013184 0.033972
1.98284 0.04898 20.52652 -0.143087 0.138004 -0.046966
1.96541 8.16925 21.52531 -0.074521 -0.024974 0.017160
5.58807 4.99928 20.52652 -0.143087 0.138004 -0.046966
5.57065 3.21895 21.52531 -0.074521 -0.024974 0.017160
0.83197 4.97137 20.45823 -0.032945 -0.055985 0.019578
0.87029 3.22053 21.52304 -0.173542 0.131180 -0.084933
4.43720 0.02108 20.45823 -0.032945 -0.055985 0.019578
4.47553 8.17083 21.52304 -0.173542 0.131180 -0.084933
1.79677 6.09545 19.83839 0.084352 0.109474 -0.178891
1.74039 1.99667 21.74218 0.023271 0.001698 0.022884
5.40201 1.14515 19.83839 0.084352 0.109474 -0.178891
5.34563 6.94697 21.74218 0.023271 0.001698 0.022884
2.62937 6.10978 23.10066 0.126444 -0.251203 -0.035666
2.41802 3.22103 18.86412 0.014206 -0.051366 -0.074239
6.23460 1.15949 23.10066 0.126444 -0.251203 -0.035666
6.02326 8.17132 18.86412 0.014206 -0.051366 -0.074239
6.36916 9.64910 23.76394 0.027156 0.082959 -0.039501
0.42463 8.03842 18.88165 0.001344 -0.039086 -0.111293
2.76392 4.69880 23.76394 0.027156 0.082959 -0.039501
4.02987 3.08812 18.88165 0.001344 -0.039086 -0.111293
-----------------------------------------------------------------------------------
total drift: -0.001925 0.002165 0.003120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -504.9883345759 eV
energy without entropy= -504.9883345759 energy(sigma->0) = -504.98833458
d Force =-0.2911713E-01[-0.776E-01, 0.193E-01] d Energy =-0.2551848E-01-0.360E-02
d Force =-0.1159324E+03[-0.114E+03,-0.118E+03] d Ewald =-0.1159140E+03-0.184E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1422714E+00 (-0.8034761E+01)
number of electron 320.0000022 magnetization
augmentation part 24.2979623 magnetization
free energy = -0.499442255194E+03 energy without entropy= -0.499442255194E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1824488E+00 (-0.1974163E+00)
number of electron 320.0000022 magnetization
augmentation part 24.3196525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
0.8694
free energy = -0.499624704023E+03 energy without entropy= -0.499624704023E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9114718E-02 (-0.4811668E-02)
number of electron 320.0000022 magnetization
augmentation part 24.3044046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.0970 1.4378
free energy = -0.499615589305E+03 energy without entropy= -0.499615589305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3614801E-02 (-0.2787856E-02)
number of electron 320.0000022 magnetization
augmentation part 24.2992011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.7340 1.0305 1.0305
free energy = -0.499611974504E+03 energy without entropy= -0.499611974504E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1848830E-03 (-0.5384188E-03)
number of electron 320.0000022 magnetization
augmentation part 24.3010902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.3192 1.0349 1.0349 0.9261
free energy = -0.499611789621E+03 energy without entropy= -0.499611789621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7351995E-04 (-0.7869622E-04)
number of electron 320.0000022 magnetization
augmentation part 24.3007354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.4801 1.1783 1.1367 1.0282 1.0282
free energy = -0.499611863141E+03 energy without entropy= -0.499611863141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2052015E-04 (-0.8274511E-05)
number of electron 320.0000022 magnetization
augmentation part 24.3010481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.7712 1.8105 1.2523 0.9663 0.9663 0.8825
free energy = -0.499611883661E+03 energy without entropy= -0.499611883661E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3966678E-04 (-0.3290928E-05)
number of electron 320.0000022 magnetization
augmentation part 24.3009040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.7240 1.8366 1.4090 0.9872 0.9872 0.9284 0.9284
free energy = -0.499611923328E+03 energy without entropy= -0.499611923328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2299971E-04 (-0.6797577E-06)
number of electron 320.0000022 magnetization
augmentation part 24.3009401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
2.5676 2.3214 1.3508 1.3508 0.9868 0.9868 0.8954 0.8954
free energy = -0.499611946327E+03 energy without entropy= -0.499611946327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3005567E-04 (-0.4227275E-06)
number of electron 320.0000022 magnetization
augmentation part 24.3009954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.8535 2.5309 1.4847 1.4847 0.9886 0.9886 0.8796 0.9135 0.9135
free energy = -0.499611976383E+03 energy without entropy= -0.499611976383E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2624447E-04 (-0.2578239E-06)
number of electron 320.0000022 magnetization
augmentation part 24.3010073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
2.7448 2.6413 1.5806 1.5806 1.0742 1.0742 0.9219 0.9219 0.8831 0.8831
free energy = -0.499612002628E+03 energy without entropy= -0.499612002628E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1738768E-04 (-0.1571668E-06)
number of electron 320.0000022 magnetization
augmentation part 24.3009900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
3.2823 2.5977 1.6621 1.6621 1.1233 1.1233 0.8874 0.9373 0.9373 0.9505
0.9505
free energy = -0.499612020015E+03 energy without entropy= -0.499612020015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1701793E-04 (-0.1445316E-06)
number of electron 320.0000022 magnetization
augmentation part 24.3009862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
3.5014 2.8457 2.4914 1.5146 1.5146 1.1016 1.1016 0.9293 0.9293 0.8836
0.8652 0.8652
free energy = -0.499612037033E+03 energy without entropy= -0.499612037033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1224463E-04 (-0.9305045E-07)
number of electron 320.0000022 magnetization
augmentation part 24.3009705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.7768 2.8307 2.4484 1.5480 1.5480 1.1961 1.1961 0.9773 0.9773 0.8897
0.8897 0.8578 0.8578
free energy = -0.499612049278E+03 energy without entropy= -0.499612049278E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4619760E-05 (-0.3842232E-07)
number of electron 320.0000022 magnetization
augmentation part 24.3009705 magnetization
free energy = -0.499612053898E+03 energy without entropy= -0.499612053898E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6244 2 -41.6244 3 -44.5875 4 -44.5875 5-100.0133
6 -96.3570 7-100.0133 8 -96.3570 9 -79.7842 10 -75.8699
11 -79.7842 12 -75.8699 13 -80.1268 14 -75.8580 15 -80.1268
16 -75.8580 17 -79.3689 18 -76.2892 19 -79.3689 20 -76.2892
21 -79.6984 22 -76.2587 23 -79.6984 24 -76.2587 25 -78.4172
26 -76.9643 27 -78.4172 28 -76.9643 29 -78.5030 30 -76.7845
31 -78.5030 32 -76.7845 33 -77.4767 34 -77.3134 35 -77.4767
36 -77.3134 37 -80.7395 38 -80.6515 39 -80.7395 40 -80.6515
41 -80.6826 42 -80.5187 43 -80.6826 44 -80.5187 45 -81.4223
46 -79.8734 47 -81.4223 48 -79.8734 49 -42.4004 50 -39.7496
51 -42.4004 52 -39.7496 53 -42.1711 54 -39.9155 55 -42.1711
56 -39.9155 57 -42.1459 58 -40.0706 59 -42.1459 60 -40.0706
61 -42.1501 62 -40.0443 63 -42.1501 64 -40.0443 65 -41.4289
66 -39.8008 67 -41.4289 68 -39.8008 69 -39.9298 70 -40.9915
71 -39.9298 72 -40.9915 73 -43.6180 74 -44.1187 75 -43.6180
76 -44.1187 77 -44.0961 78 -43.9974 79 -44.0961 80 -43.9974
81 -44.0983 82 -43.9952 83 -44.0983 84 -43.9952 85 -43.5218
86 -44.0470 87 -43.5218 88 -44.0470 89 -45.1785 90 -43.2723
91 -45.1785 92 -43.2723 93 -45.2051 94 -43.2053 95 -45.2051
96 -43.2053
E-fermi : -2.0461 XC(G=0): -4.2156 alpha+bet : -3.1374
Fermi energy: -2.0460939140
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5254 2.00000
2 -28.5079 2.00000
3 -26.1017 2.00000
4 -26.0837 2.00000
5 -25.6642 2.00000
6 -25.5775 2.00000
7 -25.4742 2.00000
8 -25.3973 2.00000
9 -25.3841 2.00000
10 -25.1489 2.00000
11 -25.0364 2.00000
12 -24.9833 2.00000
13 -24.8743 2.00000
14 -24.8509 2.00000
15 -24.5918 2.00000
16 -24.5889 2.00000
17 -24.3576 2.00000
18 -24.3410 2.00000
19 -24.3220 2.00000
20 -24.2989 2.00000
21 -24.0986 2.00000
22 -24.0049 2.00000
23 -23.2614 2.00000
24 -23.2381 2.00000
25 -23.1393 2.00000
26 -23.1390 2.00000
27 -22.1794 2.00000
28 -22.1736 2.00000
29 -21.8711 2.00000
30 -21.8679 2.00000
31 -21.6477 2.00000
32 -21.4915 2.00000
33 -21.4808 2.00000
34 -21.3582 2.00000
35 -20.8124 2.00000
36 -20.6542 2.00000
37 -20.6321 2.00000
38 -20.5440 2.00000
39 -20.3665 2.00000
40 -20.3359 2.00000
41 -14.7588 2.00000
42 -14.3853 2.00000
43 -13.9578 2.00000
44 -13.9091 2.00000
45 -13.7992 2.00000
46 -13.6892 2.00000
47 -13.4459 2.00000
48 -13.1109 2.00000
49 -12.8659 2.00000
50 -12.8043 2.00000
51 -12.7926 2.00000
52 -12.7724 2.00000
53 -12.5646 2.00000
54 -12.5257 2.00000
55 -11.9396 2.00000
56 -11.7734 2.00000
57 -11.7557 2.00000
58 -11.5883 2.00000
59 -11.5504 2.00000
60 -11.1945 2.00000
61 -11.1251 2.00000
62 -11.1239 2.00000
63 -11.0702 2.00000
64 -10.9032 2.00000
65 -10.8662 2.00000
66 -10.8493 2.00000
67 -10.6835 2.00000
68 -10.6104 2.00000
69 -10.5005 2.00000
70 -10.4460 2.00000
71 -10.3265 2.00000
72 -10.2498 2.00000
73 -10.1454 2.00000
74 -10.1212 2.00000
75 -10.1100 2.00000
76 -9.9413 2.00000
77 -9.9307 2.00000
78 -9.7795 2.00000
79 -9.7155 2.00000
80 -9.7015 2.00000
81 -9.6736 2.00000
82 -9.5984 2.00000
83 -9.4354 2.00000
84 -9.2585 2.00000
85 -9.0908 2.00000
86 -8.8293 2.00000
87 -8.7988 2.00000
88 -8.5928 2.00000
89 -8.4877 2.00000
90 -8.4431 2.00000
91 -8.3909 2.00000
92 -8.3593 2.00000
93 -8.3071 2.00000
94 -8.2824 2.00000
95 -8.2277 2.00000
96 -8.2037 2.00000
97 -8.1962 2.00000
98 -8.0916 2.00000
99 -7.9805 2.00000
100 -7.9433 2.00000
101 -7.9217 2.00000
102 -7.8772 2.00000
103 -7.8605 2.00000
104 -7.8400 2.00000
105 -7.8005 2.00000
106 -7.7821 2.00000
107 -7.7049 2.00000
108 -7.6999 2.00000
109 -7.6696 2.00000
110 -7.5906 2.00000
111 -7.4972 2.00000
112 -7.4736 2.00000
113 -7.4314 2.00000
114 -7.4289 2.00000
115 -7.2896 2.00000
116 -7.2187 2.00000
117 -7.0406 2.00000
118 -6.8941 2.00000
119 -6.8764 2.00000
120 -6.7593 2.00000
121 -6.6946 2.00000
122 -6.6622 2.00000
123 -6.6306 2.00000
124 -6.5872 2.00000
125 -6.3957 2.00000
126 -6.3321 2.00000
127 -6.2076 2.00000
128 -6.2067 2.00000
129 -6.1832 2.00000
130 -6.1358 2.00000
131 -5.9897 2.00000
132 -5.9304 2.00000
133 -5.4379 2.00000
134 -5.3581 2.00000
135 -5.2638 2.00000
136 -5.1746 2.00000
137 -5.1556 2.00000
138 -5.0634 2.00000
139 -4.9601 2.00000
140 -4.7240 2.00000
141 -4.6324 2.00000
142 -4.6142 2.00000
143 -4.4701 2.00000
144 -4.4318 2.00000
145 -4.3655 2.00000
146 -4.3425 2.00000
147 -4.1407 2.00000
148 -4.1215 2.00000
149 -4.1120 2.00000
150 -4.0811 2.00000
151 -3.9923 2.00000
152 -3.9617 2.00000
153 -3.6737 2.00000
154 -3.5812 2.00000
155 -2.6634 2.00000
156 -2.6271 2.00000
157 -2.5405 2.00000
158 -2.4201 2.00000
159 -2.3042 2.00000
160 -2.2886 2.00000
161 -1.3099 0.00000
162 -0.0267 0.00000
163 0.1740 0.00000
164 0.6053 0.00000
165 1.1505 0.00000
166 1.3996 0.00000
167 1.8424 0.00000
168 1.9264 0.00000
169 2.0504 0.00000
170 2.1142 0.00000
171 2.1905 0.00000
172 2.3575 0.00000
173 2.5643 0.00000
174 2.5832 0.00000
175 2.7518 0.00000
176 2.8924 0.00000
177 2.9981 0.00000
178 3.0023 0.00000
179 3.0388 0.00000
180 3.1078 0.00000
181 3.1784 0.00000
182 3.2622 0.00000
183 3.3774 0.00000
184 3.4188 0.00000
185 3.5114 0.00000
186 3.5759 0.00000
187 3.7167 0.00000
188 3.7515 0.00000
189 3.7916 0.00000
190 3.8581 0.00000
191 3.9338 0.00000
192 4.0695 0.00000
193 4.1411 0.00000
194 4.1769 0.00000
195 4.2631 0.00000
196 4.2834 0.00000
197 4.2862 0.00000
198 4.5147 0.00000
199 4.5155 0.00000
200 4.6691 0.00000
201 4.8527 0.00000
202 5.0355 0.00000
203 5.0771 0.00000
204 5.1472 0.00000
205 5.1486 0.00000
206 5.2209 0.00000
207 5.2808 0.00000
208 5.3199 0.00000
209 5.4469 0.00000
210 5.4653 0.00000
211 5.4732 0.00000
212 5.5161 0.00000
213 5.5417 0.00000
214 5.6296 0.00000
215 5.6439 0.00000
216 5.6922 0.00000
217 5.7424 0.00000
218 5.7956 0.00000
219 5.8240 0.00000
220 5.8414 0.00000
221 5.8659 0.00000
222 5.9605 0.00000
223 6.0373 0.00000
224 6.0703 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5190 2.00000
2 -28.5102 2.00000
3 -26.0961 2.00000
4 -26.0871 2.00000
5 -25.6491 2.00000
6 -25.6082 2.00000
7 -25.4518 2.00000
8 -25.4150 2.00000
9 -25.3352 2.00000
10 -25.2188 2.00000
11 -25.0282 2.00000
12 -25.0022 2.00000
13 -24.8678 2.00000
14 -24.8561 2.00000
15 -24.6410 2.00000
16 -24.6325 2.00000
17 -24.4225 2.00000
18 -24.4066 2.00000
19 -24.1874 2.00000
20 -24.1632 2.00000
21 -24.0807 2.00000
22 -24.0126 2.00000
23 -23.2569 2.00000
24 -23.2452 2.00000
25 -23.1390 2.00000
26 -23.1389 2.00000
27 -22.1743 2.00000
28 -22.1717 2.00000
29 -21.9032 2.00000
30 -21.8988 2.00000
31 -21.6045 2.00000
32 -21.5250 2.00000
33 -21.4245 2.00000
34 -21.3665 2.00000
35 -20.7642 2.00000
36 -20.6832 2.00000
37 -20.6182 2.00000
38 -20.5751 2.00000
39 -20.3609 2.00000
40 -20.3461 2.00000
41 -14.7314 2.00000
42 -14.5632 2.00000
43 -13.9473 2.00000
44 -13.9199 2.00000
45 -13.8013 2.00000
46 -13.7364 2.00000
47 -13.3071 2.00000
48 -13.2082 2.00000
49 -13.0570 2.00000
50 -13.0324 2.00000
51 -12.7246 2.00000
52 -12.7186 2.00000
53 -12.4936 2.00000
54 -12.4337 2.00000
55 -11.8742 2.00000
56 -11.8490 2.00000
57 -11.5466 2.00000
58 -11.4610 2.00000
59 -11.4556 2.00000
60 -11.2259 2.00000
61 -11.1353 2.00000
62 -11.1120 2.00000
63 -11.0170 2.00000
64 -10.9365 2.00000
65 -10.8610 2.00000
66 -10.8561 2.00000
67 -10.7085 2.00000
68 -10.5903 2.00000
69 -10.4528 2.00000
70 -10.4090 2.00000
71 -10.2495 2.00000
72 -10.1931 2.00000
73 -10.1261 2.00000
74 -10.1042 2.00000
75 -10.0539 2.00000
76 -10.0059 2.00000
77 -9.9834 2.00000
78 -9.8908 2.00000
79 -9.7375 2.00000
80 -9.6633 2.00000
81 -9.6575 2.00000
82 -9.5529 2.00000
83 -9.3861 2.00000
84 -9.3058 2.00000
85 -9.0661 2.00000
86 -8.9147 2.00000
87 -8.7541 2.00000
88 -8.6328 2.00000
89 -8.5380 2.00000
90 -8.4853 2.00000
91 -8.3420 2.00000
92 -8.3082 2.00000
93 -8.2778 2.00000
94 -8.2434 2.00000
95 -8.2028 2.00000
96 -8.2003 2.00000
97 -8.1339 2.00000
98 -8.0459 2.00000
99 -8.0406 2.00000
100 -8.0139 2.00000
101 -7.9650 2.00000
102 -7.9538 2.00000
103 -7.9312 2.00000
104 -7.9099 2.00000
105 -7.8070 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288600
Edisp (eV): -5.40417
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81081.11311 81573.96700-88151.68148 -426.41395 237.19926 435.61954
Hartree 85865.44378 86216.07495-80331.23329 -259.99885 103.58797 251.57906
E(xc) -1471.52318 -1470.73604 -1474.09365 -0.73388 0.68531 1.36951
Local ************************164120.40035 662.61986 -303.22495 -652.31754
n-local -842.45454 -834.56509 -859.18050 -2.59516 -2.67079 1.15788
augment 208.12769 208.11409 219.82704 1.48463 -2.46539 -2.06680
Kinetic 6085.65582 6072.11945 6267.47537 24.45210 -31.55982 -35.63501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86211 -6.82852 -5.98409 0.14025 -0.07551 -0.00402
-------------------------------------------------------------------------------------
Total 6.55178 2.79530 -1.73161 -1.04501 1.47608 -0.29737
in kB 5.65551 2.41291 -1.49473 -0.90205 1.27416 -0.25669
external pressure = 2.19 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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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-----------------------------------------------------------------------------------------------
-.105E+02 0.255E+02 0.174E+03 -.732E-12 -.799E-12 -.327E-11 0.105E+02 -.255E+02 -.174E+03 0.768E-03 0.162E-02 0.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10384 9.70067 15.15254 -0.064403 0.116585 0.031992
3.49861 4.75037 15.15254 -0.064403 0.116585 0.031992
6.84457 9.16516 21.20167 -0.214607 0.000686 0.134018
3.23933 4.21487 21.20167 -0.214607 0.000686 0.134018
3.18516 8.19457 19.00429 -0.066575 -0.033908 0.076097
4.03124 1.41261 12.81685 -0.263800 0.000235 0.188982
6.79040 3.24428 19.00429 -0.066575 -0.033908 0.076097
0.42601 6.36291 12.81685 -0.263800 0.000235 0.188982
0.81231 2.43710 18.82399 0.244155 -0.096158 0.024581
6.55746 7.16747 12.23519 -0.096145 -0.073056 -0.108830
4.41754 7.38740 18.82399 0.244155 -0.096158 0.024581
2.95222 2.21718 12.23519 -0.096145 -0.073056 -0.108830
3.19655 8.68167 20.49902 0.040440 0.135370 0.037671
4.25768 0.11919 12.17981 0.036285 -0.145362 -0.097352
6.80179 3.73137 20.49902 0.040440 0.135370 0.037671
0.65245 5.06949 12.17981 0.036285 -0.145362 -0.097352
3.14710 9.38053 18.18303 -0.027462 0.134267 -0.036440
3.63723 1.09406 14.29055 0.001453 -0.005767 0.008584
6.75234 4.43024 18.18303 -0.027462 0.134267 -0.036440
0.03200 6.04436 14.29055 0.001453 -0.005767 0.008584
2.01112 7.31111 18.84863 -0.202151 -0.064554 -0.070666
5.28622 2.23329 12.86168 0.254658 0.101687 0.029258
5.61635 2.36082 18.84863 -0.202151 -0.064554 -0.070666
1.68098 7.18358 12.86168 0.254658 0.101687 0.029258
1.20077 0.61482 16.60767 -0.007787 -0.001410 0.021009
5.59168 8.70404 14.07494 -0.007176 0.034494 -0.018530
4.80601 5.56511 16.60767 -0.007787 -0.001410 0.021009
1.98645 3.75375 14.07494 -0.007176 0.034494 -0.018530
1.89372 4.97875 16.57136 -0.076168 0.026937 -0.039802
4.95534 4.67908 13.82320 0.046562 0.083591 0.035528
5.49896 0.02846 16.57136 -0.076168 0.026937 -0.039802
1.35011 9.62937 13.82320 0.046562 0.083591 0.035528
0.65176 7.81092 15.95532 -0.041963 0.155856 0.137877
6.84154 1.89750 14.80826 0.110173 0.062468 -0.097916
4.25700 2.86063 15.95532 -0.041963 0.155856 0.137877
3.23630 6.84780 14.80826 0.110173 0.062468 -0.097916
1.16708 0.59559 20.70151 0.138383 0.026200 -0.171138
1.11486 7.85300 21.95510 0.036087 -0.054422 -0.021659
4.77232 5.54589 20.70151 0.138383 0.026200 -0.171138
4.72009 2.90270 21.95510 0.036087 -0.054422 -0.021659
1.64199 5.51122 20.65127 -0.066794 -0.078999 0.084575
1.71363 2.95376 21.98195 0.189529 0.050809 0.042513
5.24722 0.56092 20.65127 -0.066794 -0.078999 0.084575
5.31887 7.90405 21.98195 0.189529 0.050809 0.042513
3.14143 5.27186 23.08286 -0.106129 -0.091307 0.138265
3.23625 3.40683 19.37807 -0.029590 0.030417 0.055426
6.74667 0.32157 23.08286 -0.106129 -0.091307 0.138265
6.84148 8.35712 19.37807 -0.029590 0.030417 0.055426
1.00866 1.41031 17.13292 -0.016766 0.012070 -0.027951
5.99279 8.04957 13.39977 0.032972 -0.031253 -0.067551
4.61389 6.36060 17.13292 -0.016766 0.012070 -0.027951
2.38755 3.09927 13.39977 0.032972 -0.031253 -0.067551
1.91142 0.13645 17.07866 0.003975 -0.017227 -0.006393
5.03022 9.25292 13.43095 0.100489 -0.078699 0.040344
5.51665 5.08674 17.07866 0.003975 -0.017227 -0.006393
1.42499 4.30262 13.43095 0.100489 -0.078699 0.040344
1.17344 4.59792 16.02609 -0.009641 0.047815 -0.044476
5.80635 5.18234 13.96441 -0.048220 -0.078113 -0.025823
4.77867 9.54822 16.02609 -0.009641 0.047815 -0.044476
2.20112 0.23205 13.96441 -0.048220 -0.078113 -0.025823
1.62067 5.91783 16.66727 0.035080 -0.063375 -0.019797
5.11741 3.87967 13.25356 0.062231 -0.001534 -0.013138
5.22590 0.96754 16.66727 0.035080 -0.063375 -0.019797
1.51218 8.82996 13.25356 0.062231 -0.001534 -0.013138
1.58816 7.87596 15.66343 0.061855 -0.003780 -0.010703
6.24635 2.00843 13.96085 -0.026302 -0.035925 0.069230
5.19339 2.92566 15.66343 0.061855 -0.003780 -0.010703
2.64112 6.95873 13.96085 -0.026302 -0.035925 0.069230
0.30053 7.09643 15.27544 -0.037143 -0.085039 -0.062392
0.47097 2.35406 14.56174 -0.052487 -0.026994 0.067525
3.90577 2.14613 15.27544 -0.037143 -0.085039 -0.062392
4.07621 7.30435 14.56174 -0.052487 -0.026994 0.067525
1.02078 1.19587 19.89558 0.078102 -0.114938 0.114901
1.05625 6.94177 21.55858 -0.026786 0.008977 0.035391
4.62602 6.14617 19.89558 0.078102 -0.114938 0.114901
4.66148 1.99148 21.55858 -0.026786 0.008977 0.035391
1.98246 0.04796 20.51566 -0.095614 0.114170 -0.054462
1.96206 8.16815 21.52233 -0.019275 0.005903 0.009717
5.58770 4.99825 20.51566 -0.095614 0.114170 -0.054462
5.56729 3.21785 21.52233 -0.019275 0.005903 0.009717
0.83058 4.96834 20.46026 -0.004075 -0.033687 0.024374
0.87216 3.22275 21.52736 -0.106430 0.108807 -0.046765
4.43582 0.01805 20.46026 -0.004075 -0.033687 0.024374
4.47740 8.17305 21.52736 -0.106430 0.108807 -0.046765
1.79791 6.09258 19.83806 0.060454 0.077855 -0.121649
1.74282 1.99717 21.73202 0.030041 -0.047974 0.021292
5.40315 1.14228 19.83806 0.060454 0.077855 -0.121649
5.34805 6.94746 21.73202 0.030041 -0.047974 0.021292
2.63962 6.11187 23.09063 0.040902 -0.144464 -0.000049
2.41586 3.21903 18.86644 0.029172 -0.033054 -0.045325
6.24486 1.16157 23.09063 0.040902 -0.144464 -0.000049
6.02110 8.16933 18.86644 0.029172 -0.033054 -0.045325
6.35720 9.65988 23.78116 0.060788 0.144973 -0.125688
0.42125 8.04217 18.87856 0.019702 -0.039173 -0.094656
2.75197 4.70958 23.78116 0.060788 0.144973 -0.125688
4.02649 3.09187 18.87856 0.019702 -0.039173 -0.094656
-----------------------------------------------------------------------------------
total drift: -0.003131 0.001167 -0.000548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0162207748 eV
energy without entropy= -505.0162207748 energy(sigma->0) = -505.01622077
d Force = 0.2971290E-01[-0.267E-02, 0.621E-01] d Energy = 0.2788620E-01 0.183E-02
d Force = 0.9248008E+02[ 0.937E+02, 0.913E+02] d Ewald = 0.9247056E+02 0.953E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1007795E-01 (-0.1117892E+00)
number of electron 320.0000022 magnetization
augmentation part 24.2978723 magnetization
free energy = -0.499622127225E+03 energy without entropy= -0.499622127225E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2484018E-02 (-0.3005580E-02)
number of electron 320.0000022 magnetization
augmentation part 24.3001296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
free energy = -0.499624611243E+03 energy without entropy= -0.499624611243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2290166E-03 (-0.1116268E-03)
number of electron 320.0000022 magnetization
augmentation part 24.2979517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
1.0501 1.8782
free energy = -0.499624382227E+03 energy without entropy= -0.499624382227E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3662113E-04 (-0.3571216E-04)
number of electron 320.0000022 magnetization
augmentation part 24.2977387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.3736 1.0505 1.0505
free energy = -0.499624345606E+03 energy without entropy= -0.499624345606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2772758E-05 (-0.6422948E-05)
number of electron 320.0000022 magnetization
augmentation part 24.2977387 magnetization
free energy = -0.499624348378E+03 energy without entropy= -0.499624348378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6232 2 -41.6232 3 -44.5895 4 -44.5895 5-100.0198
6 -96.3638 7-100.0198 8 -96.3638 9 -79.7768 10 -75.8856
11 -79.7768 12 -75.8856 13 -80.1372 14 -75.8491 15 -80.1372
16 -75.8491 17 -79.3663 18 -76.3155 19 -79.3663 20 -76.3155
21 -79.7119 22 -76.2430 23 -79.7119 24 -76.2430 25 -78.4124
26 -76.9540 27 -78.4124 28 -76.9540 29 -78.5074 30 -76.7828
31 -78.5074 32 -76.7828 33 -77.4720 34 -77.3105 35 -77.4720
36 -77.3105 37 -80.7466 38 -80.6530 39 -80.7466 40 -80.6530
41 -80.6813 42 -80.5181 43 -80.6813 44 -80.5181 45 -81.4304
46 -79.8682 47 -81.4304 48 -79.8682 49 -42.3971 50 -39.7520
51 -42.3971 52 -39.7520 53 -42.1672 54 -39.8966 55 -42.1672
56 -39.8966 57 -42.1525 58 -40.0891 59 -42.1525 60 -40.0891
61 -42.1642 62 -40.0303 63 -42.1642 64 -40.0303 65 -41.4151
66 -39.7998 67 -41.4151 68 -39.7998 69 -39.9200 70 -41.0045
71 -39.9200 72 -41.0045 73 -43.6397 74 -44.1261 75 -43.6397
76 -44.1261 77 -44.1220 78 -44.0015 79 -44.1220 80 -44.0015
81 -44.1062 82 -43.9725 83 -44.1062 84 -43.9725 85 -43.5035
86 -44.0396 87 -43.5035 88 -44.0396 89 -45.1932 90 -43.2670
91 -45.1932 92 -43.2670 93 -45.2495 94 -43.1906 95 -45.2495
96 -43.1906
E-fermi : -2.0309 XC(G=0): -4.2022 alpha+bet : -3.1374
Fermi energy: -2.0309189056
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5108 2.00000
2 -28.4930 2.00000
3 -26.1260 2.00000
4 -26.1093 2.00000
5 -25.6672 2.00000
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20 -24.2928 2.00000
21 -24.1010 2.00000
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23 -23.2669 2.00000
24 -23.2450 2.00000
25 -23.1381 2.00000
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27 -22.1675 2.00000
28 -22.1623 2.00000
29 -21.8733 2.00000
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31 -21.6439 2.00000
32 -21.4824 2.00000
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37 -20.6164 2.00000
38 -20.5458 2.00000
39 -20.3870 2.00000
40 -20.3571 2.00000
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44 -13.9347 2.00000
45 -13.8090 2.00000
46 -13.6959 2.00000
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48 -13.1157 2.00000
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50 -12.7946 2.00000
51 -12.7825 2.00000
52 -12.7789 2.00000
53 -12.5615 2.00000
54 -12.5233 2.00000
55 -11.9410 2.00000
56 -11.7753 2.00000
57 -11.7559 2.00000
58 -11.5883 2.00000
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60 -11.1970 2.00000
61 -11.1283 2.00000
62 -11.1283 2.00000
63 -11.0760 2.00000
64 -10.9111 2.00000
65 -10.8754 2.00000
66 -10.8576 2.00000
67 -10.6867 2.00000
68 -10.6111 2.00000
69 -10.5033 2.00000
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91 -8.3913 2.00000
92 -8.3604 2.00000
93 -8.3087 2.00000
94 -8.2849 2.00000
95 -8.2279 2.00000
96 -8.2064 2.00000
97 -8.1981 2.00000
98 -8.0924 2.00000
99 -7.9835 2.00000
100 -7.9419 2.00000
101 -7.9210 2.00000
102 -7.8770 2.00000
103 -7.8596 2.00000
104 -7.8392 2.00000
105 -7.8012 2.00000
106 -7.7835 2.00000
107 -7.7057 2.00000
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110 -7.5940 2.00000
111 -7.4972 2.00000
112 -7.4738 2.00000
113 -7.4310 2.00000
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118 -6.8924 2.00000
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123 -6.6287 2.00000
124 -6.5850 2.00000
125 -6.3934 2.00000
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128 -6.2052 2.00000
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130 -6.1384 2.00000
131 -5.9899 2.00000
132 -5.9314 2.00000
133 -5.4396 2.00000
134 -5.3607 2.00000
135 -5.2611 2.00000
136 -5.1722 2.00000
137 -5.1519 2.00000
138 -5.0592 2.00000
139 -4.9577 2.00000
140 -4.7206 2.00000
141 -4.6332 2.00000
142 -4.6094 2.00000
143 -4.4685 2.00000
144 -4.4309 2.00000
145 -4.3591 2.00000
146 -4.3387 2.00000
147 -4.1331 2.00000
148 -4.1234 2.00000
149 -4.1116 2.00000
150 -4.0751 2.00000
151 -3.9853 2.00000
152 -3.9653 2.00000
153 -3.6697 2.00000
154 -3.5796 2.00000
155 -2.6650 2.00000
156 -2.6305 2.00000
157 -2.5471 2.00000
158 -2.4297 2.00000
159 -2.3025 2.00000
160 -2.2888 2.00000
161 -1.3073 0.00000
162 -0.0169 0.00000
163 0.1786 0.00000
164 0.6069 0.00000
165 1.1511 0.00000
166 1.4130 0.00000
167 1.8434 0.00000
168 1.9419 0.00000
169 2.0508 0.00000
170 2.1162 0.00000
171 2.1906 0.00000
172 2.3966 0.00000
173 2.5596 0.00000
174 2.5789 0.00000
175 2.7509 0.00000
176 2.8814 0.00000
177 2.9839 0.00000
178 2.9924 0.00000
179 3.0484 0.00000
180 3.1022 0.00000
181 3.1682 0.00000
182 3.2746 0.00000
183 3.3810 0.00000
184 3.4284 0.00000
185 3.5065 0.00000
186 3.5776 0.00000
187 3.7152 0.00000
188 3.7556 0.00000
189 3.8401 0.00000
190 3.8634 0.00000
191 3.9361 0.00000
192 4.0699 0.00000
193 4.1451 0.00000
194 4.1840 0.00000
195 4.2773 0.00000
196 4.2894 0.00000
197 4.3144 0.00000
198 4.5199 0.00000
199 4.5335 0.00000
200 4.6689 0.00000
201 4.8568 0.00000
202 5.0660 0.00000
203 5.1042 0.00000
204 5.1596 0.00000
205 5.1962 0.00000
206 5.2293 0.00000
207 5.2838 0.00000
208 5.3246 0.00000
209 5.4512 0.00000
210 5.4703 0.00000
211 5.4799 0.00000
212 5.5185 0.00000
213 5.5528 0.00000
214 5.6362 0.00000
215 5.6488 0.00000
216 5.6987 0.00000
217 5.7456 0.00000
218 5.7994 0.00000
219 5.8413 0.00000
220 5.8455 0.00000
221 5.8689 0.00000
222 5.9684 0.00000
223 6.0482 0.00000
224 6.0790 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5043 2.00000
2 -28.4954 2.00000
3 -26.1208 2.00000
4 -26.1124 2.00000
5 -25.6519 2.00000
6 -25.6108 2.00000
7 -25.4579 2.00000
8 -25.4199 2.00000
9 -25.3338 2.00000
10 -25.2182 2.00000
11 -25.0281 2.00000
12 -25.0014 2.00000
13 -24.8568 2.00000
14 -24.8449 2.00000
15 -24.6340 2.00000
16 -24.6249 2.00000
17 -24.4088 2.00000
18 -24.3929 2.00000
19 -24.1816 2.00000
20 -24.1558 2.00000
21 -24.0830 2.00000
22 -24.0143 2.00000
23 -23.2628 2.00000
24 -23.2518 2.00000
25 -23.1376 2.00000
26 -23.1368 2.00000
27 -22.1626 2.00000
28 -22.1603 2.00000
29 -21.9051 2.00000
30 -21.9009 2.00000
31 -21.6001 2.00000
32 -21.5183 2.00000
33 -21.4241 2.00000
34 -21.3661 2.00000
35 -20.7505 2.00000
36 -20.6584 2.00000
37 -20.6024 2.00000
38 -20.5679 2.00000
39 -20.3828 2.00000
40 -20.3686 2.00000
41 -14.7410 2.00000
42 -14.5727 2.00000
43 -13.9699 2.00000
44 -13.9448 2.00000
45 -13.8107 2.00000
46 -13.7439 2.00000
47 -13.3136 2.00000
48 -13.2053 2.00000
49 -13.0551 2.00000
50 -13.0416 2.00000
51 -12.7259 2.00000
52 -12.7146 2.00000
53 -12.4893 2.00000
54 -12.4327 2.00000
55 -11.8757 2.00000
56 -11.8507 2.00000
57 -11.5456 2.00000
58 -11.4621 2.00000
59 -11.4560 2.00000
60 -11.2276 2.00000
61 -11.1380 2.00000
62 -11.1161 2.00000
63 -11.0229 2.00000
64 -10.9438 2.00000
65 -10.8704 2.00000
66 -10.8645 2.00000
67 -10.7109 2.00000
68 -10.5905 2.00000
69 -10.4560 2.00000
70 -10.4127 2.00000
71 -10.2492 2.00000
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78 -9.8936 2.00000
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90 -8.4840 2.00000
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94 -8.2439 2.00000
95 -8.2063 2.00000
96 -8.2008 2.00000
97 -8.1362 2.00000
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99 -8.0414 2.00000
100 -8.0119 2.00000
101 -7.9658 2.00000
102 -7.9520 2.00000
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122 -6.6762 2.00000
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125 -6.3812 2.00000
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134 -5.4049 2.00000
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147 -4.1750 2.00000
148 -4.1598 2.00000
149 -4.0690 2.00000
150 -4.0055 2.00000
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154 -3.5943 2.00000
155 -2.6489 2.00000
156 -2.6335 2.00000
157 -2.5165 2.00000
158 -2.4570 2.00000
159 -2.3044 2.00000
160 -2.2962 2.00000
161 -0.9380 0.00000
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163 0.5157 0.00000
164 0.7319 0.00000
165 0.8825 0.00000
166 1.4490 0.00000
167 1.5790 0.00000
168 1.8058 0.00000
169 1.9604 0.00000
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172 2.4546 0.00000
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180 3.2118 0.00000
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184 3.4482 0.00000
185 3.5616 0.00000
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188 3.6422 0.00000
189 3.8339 0.00000
190 4.0077 0.00000
191 4.0215 0.00000
192 4.0711 0.00000
193 4.2979 0.00000
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195 4.3834 0.00000
196 4.4231 0.00000
197 4.4576 0.00000
198 4.5333 0.00000
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202 4.8592 0.00000
203 4.9421 0.00000
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205 5.1002 0.00000
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207 5.2043 0.00000
208 5.2779 0.00000
209 5.3303 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.5019 2.00000
2 -28.5019 2.00000
3 -26.1173 2.00000
4 -26.1173 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288596
Edisp (eV): -5.40452
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81085.26279 81576.72437-88157.68638 -427.32692 233.77110 438.87494
Hartree 85870.07900 86220.44480-80339.32334 -260.55769 102.44449 253.00578
E(xc) -1471.46501 -1470.67299 -1474.02697 -0.73353 0.67907 1.38303
Local ************************164134.87951 664.25299 -299.01536 -656.75616
n-local -842.52098 -834.80348 -859.05821 -2.65686 -2.70673 1.19903
augment 208.10258 208.06305 219.80347 1.47219 -2.46304 -2.08178
Kinetic 6085.46502 6071.85646 6266.90958 24.36354 -31.47303 -35.94613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85954 -6.82839 -5.98117 0.14399 -0.07753 -0.00174
-------------------------------------------------------------------------------------
Total 6.27304 2.38972 -1.74485 -1.04228 1.15896 -0.32304
in kB 5.41490 2.06281 -1.50616 -0.89969 1.00041 -0.27885
external pressure = 1.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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0.313E+02 0.461E+02 -.247E+03 -.345E+02 -.511E+02 0.253E+03 0.316E+01 0.501E+01 -.596E+01 -.122E-03 -.454E-04 -.255E-04
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-----------------------------------------------------------------------------------------------
-.118E+02 0.260E+02 0.174E+03 0.242E-12 -.245E-12 -.141E-11 0.118E+02 -.260E+02 -.174E+03 0.160E-01 0.821E-02 0.745E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10254 9.70187 15.15256 -0.053206 0.112998 0.024203
3.49730 4.75158 15.15256 -0.053206 0.112998 0.024203
6.84289 9.16546 21.20249 -0.197140 -0.001729 0.122026
3.23766 4.21517 21.20249 -0.197140 -0.001729 0.122026
3.18458 8.19439 19.00502 0.003858 -0.003421 0.001069
4.02917 1.41191 12.81968 -0.081551 -0.064616 0.077480
6.78981 3.24409 19.00502 0.003858 -0.003421 0.001069
0.42393 6.36220 12.81968 -0.081551 -0.064616 0.077480
0.81346 2.43605 18.82451 0.160054 -0.044340 0.033250
6.55685 7.16380 12.23320 -0.109901 -0.060712 -0.096694
4.41869 7.38635 18.82451 0.160054 -0.044340 0.033250
2.95162 2.21350 12.23320 -0.109901 -0.060712 -0.096694
3.19671 8.68208 20.49968 0.035111 0.119439 0.025052
4.25943 0.11561 12.18306 0.003117 -0.031356 -0.038269
6.80195 3.73178 20.49968 0.035111 0.119439 0.025052
0.65419 5.06591 12.18306 0.003117 -0.031356 -0.038269
3.14707 9.38164 18.18224 -0.027404 0.046158 0.029991
3.63599 1.09544 14.29196 -0.006486 -0.003821 0.040349
6.75230 4.43135 18.18224 -0.027404 0.046158 0.029991
0.03076 6.04573 14.29196 -0.006486 -0.003821 0.040349
2.01027 7.31051 18.84795 -0.179072 -0.051382 -0.057336
5.28749 2.23368 12.86232 0.133834 0.044403 0.034287
5.61550 2.36022 18.84795 -0.179072 -0.051382 -0.057336
1.68226 7.18397 12.86232 0.133834 0.044403 0.034287
1.20038 0.61478 16.60806 -0.011419 -0.003306 0.013173
5.59157 8.70541 14.07232 0.036501 -0.008369 -0.005026
4.80561 5.56508 16.60806 -0.011419 -0.003306 0.013173
1.98633 3.75511 14.07232 0.036501 -0.008369 -0.005026
1.89269 4.97902 16.56997 -0.053693 0.001589 -0.035820
4.95575 4.67913 13.82411 0.015122 0.045970 0.018003
5.49793 0.02873 16.56997 -0.053693 0.001589 -0.035820
1.35051 9.62942 13.82411 0.015122 0.045970 0.018003
0.65083 7.81258 15.95725 -0.013609 0.118453 0.088772
6.84314 1.89875 14.80727 0.068220 0.024551 -0.046133
4.25607 2.86228 15.95725 -0.013609 0.118453 0.088772
3.23790 6.84905 14.80727 0.068220 0.024551 -0.046133
1.16797 0.59588 20.70093 0.085368 0.015412 -0.092145
1.11508 7.85260 21.95480 0.028999 -0.028042 -0.007015
4.77320 5.54618 20.70093 0.085368 0.015412 -0.092145
4.72032 2.90230 21.95480 0.028999 -0.028042 -0.007015
1.64155 5.51075 20.65167 -0.035712 -0.027241 0.039138
1.71471 2.95445 21.98219 0.110602 0.035629 0.001138
5.24678 0.56046 20.65167 -0.035712 -0.027241 0.039138
5.31994 7.90474 21.98219 0.110602 0.035629 0.001138
3.14107 5.27152 23.08333 -0.032692 -0.028144 0.029171
3.23613 3.40698 19.37835 0.008657 0.016313 0.029170
6.74630 0.32122 23.08333 -0.032692 -0.028144 0.029171
6.84137 8.35728 19.37835 0.008657 0.016313 0.029170
1.00874 1.41092 17.13233 -0.014672 0.014991 -0.022966
5.99320 8.04840 13.39973 0.021663 -0.013613 -0.050493
4.61397 6.36121 17.13233 -0.014672 0.014991 -0.022966
2.38796 3.09811 13.39973 0.021663 -0.013613 -0.050493
1.91089 0.13615 17.07899 0.002884 -0.015681 -0.004280
5.03305 9.25223 13.42429 0.071435 -0.050376 0.021008
5.51612 5.08644 17.07899 0.002884 -0.015681 -0.004280
1.42782 4.30194 13.42429 0.071435 -0.050376 0.021008
1.17273 4.59954 16.02397 -0.023301 0.040669 -0.052801
5.80584 5.18151 13.96520 -0.025218 -0.062696 -0.019825
4.77797 9.54983 16.02397 -0.023301 0.040669 -0.052801
2.20060 0.23122 13.96520 -0.025218 -0.062696 -0.019825
1.62075 5.91737 16.66770 0.024026 -0.029465 -0.015951
5.11791 3.87910 13.25408 0.058287 0.010348 -0.000322
5.22599 0.96707 16.66770 0.024026 -0.029465 -0.015951
1.51268 8.82939 13.25408 0.058287 0.010348 -0.000322
1.58801 7.87711 15.66435 0.020558 -0.002002 0.003400
6.24660 2.00879 13.96169 -0.036347 -0.027275 0.041259
5.19325 2.92681 15.66435 0.020558 -0.002002 0.003400
2.64136 6.95909 13.96169 -0.036347 -0.027275 0.041259
0.29989 7.09654 15.27613 -0.025692 -0.049623 -0.030233
0.47119 2.35502 14.56141 -0.003814 0.001429 0.047089
3.90512 2.14624 15.27613 -0.025692 -0.049623 -0.030233
4.07643 7.30532 14.56141 -0.003814 0.001429 0.047089
1.02170 1.19512 19.89686 0.069946 -0.075305 0.058582
1.05599 6.94192 21.55863 -0.025777 -0.010089 0.024723
4.62693 6.14541 19.89686 0.069946 -0.075305 0.058582
4.66123 1.99163 21.55863 -0.025777 -0.010089 0.024723
1.98176 0.04894 20.51625 -0.043920 0.081375 -0.068906
1.96222 8.16829 21.52268 -0.019308 0.003548 0.007450
5.58699 4.99923 20.51625 -0.043920 0.081375 -0.068906
5.56746 3.21800 21.52268 -0.019308 0.003548 0.007450
0.83068 4.96836 20.46026 -0.020797 -0.042317 0.017727
0.87117 3.22339 21.52659 -0.036388 0.086123 -0.011266
4.43591 0.01807 20.46026 -0.020797 -0.042317 0.017727
4.47640 8.17368 21.52659 -0.036388 0.086123 -0.011266
1.79827 6.09345 19.83715 0.048638 0.044302 -0.074280
1.74282 1.99675 21.73313 0.031337 -0.013857 0.026745
5.40351 1.14315 19.83715 0.048638 0.044302 -0.074280
5.34806 6.94704 21.73313 0.031337 -0.013857 0.026745
2.63898 6.11055 23.09156 0.027147 -0.117324 -0.001495
2.41629 3.21896 18.86587 0.025698 -0.031764 -0.040915
6.24422 1.16026 23.09156 0.027147 -0.117324 -0.001495
6.02153 8.16926 18.86587 0.025698 -0.031764 -0.040915
6.35878 9.66000 23.77859 0.001014 0.056120 -0.013646
0.42172 8.04151 18.87812 -0.014959 -0.021954 -0.068438
2.75355 4.70970 23.77859 0.001014 0.056120 -0.013646
4.02695 3.09122 18.87812 -0.014959 -0.021954 -0.068438
-----------------------------------------------------------------------------------
total drift: -0.009380 -0.005884 0.007799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0288705336 eV
energy without entropy= -505.0288705336 energy(sigma->0) = -505.02887053
d Force = 0.1265112E-01[ 0.933E-02, 0.160E-01] d Energy = 0.1264976E-01 0.136E-05
d Force =-0.9021960E+00[-0.907E+00,-0.897E+00] d Ewald =-0.9021889E+00-0.711E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012650 1 .order -0.012651 -0.015974 -0.009328
(g-gl).g = 0.340E-01 g.g = 0.980E-01 gl.gl = 0.125E+00
g(Force) = 0.980E-01 g(Stress)= 0.000E+00 ortho = 0.568E-02
gamma = 0.27259
trial = 0.16045
opt step = 0.38566 (harmonic = 0.38566) maximal distance =0.00781471
next E = -505.035418 (d E = -0.01920)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1631671E-02 (-0.2201651E+00)
number of electron 320.0000021 magnetization
augmentation part 24.2936674 magnetization
free energy = -0.499625977277E+03 energy without entropy= -0.499625977277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4931266E-02 (-0.5941932E-02)
number of electron 320.0000021 magnetization
augmentation part 24.2969907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
free energy = -0.499630908543E+03 energy without entropy= -0.499630908543E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4437753E-03 (-0.2182744E-03)
number of electron 320.0000021 magnetization
augmentation part 24.2937857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
1.0479 1.8752
free energy = -0.499630464768E+03 energy without entropy= -0.499630464768E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7292065E-04 (-0.6907647E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2934814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.3712 1.0457 1.0457
free energy = -0.499630391847E+03 energy without entropy= -0.499630391847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4709807E-05 (-0.1234474E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2937400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.4622 1.1673 1.1673 0.8890
free energy = -0.499630396557E+03 energy without entropy= -0.499630396557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1884575E-05 (-0.1767130E-05)
number of electron 320.0000021 magnetization
augmentation part 24.2937400 magnetization
free energy = -0.499630398441E+03 energy without entropy= -0.499630398441E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6209 2 -41.6209 3 -44.5930 4 -44.5930 5-100.0279
6 -96.3709 7-100.0279 8 -96.3709 9 -79.7671 10 -75.9057
11 -79.7671 12 -75.9057 13 -80.1517 14 -75.8357 15 -80.1517
16 -75.8357 17 -79.3627 18 -76.3499 19 -79.3627 20 -76.3499
21 -79.7301 22 -76.2217 23 -79.7301 24 -76.2217 25 -78.4058
26 -76.9392 27 -78.4058 28 -76.9392 29 -78.5130 30 -76.7801
31 -78.5130 32 -76.7801 33 -77.4671 34 -77.3046 35 -77.4671
36 -77.3046 37 -80.7558 38 -80.6553 39 -80.7558 40 -80.6553
41 -80.6803 42 -80.5195 43 -80.6803 44 -80.5195 45 -81.4420
46 -79.8616 47 -81.4420 48 -79.8616 49 -42.3920 50 -39.7548
51 -42.3920 52 -39.7548 53 -42.1611 54 -39.8696 55 -42.1611
56 -39.8696 57 -42.1620 58 -40.1150 59 -42.1620 60 -40.1150
61 -42.1840 62 -40.0101 63 -42.1840 64 -40.0101 65 -41.3952
66 -39.7977 67 -41.3952 68 -39.7977 69 -39.9057 70 -41.0227
71 -39.9057 72 -41.0227 73 -43.6713 74 -44.1378 75 -43.6713
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81 -44.1186 82 -43.9419 83 -44.1186 84 -43.9419 85 -43.4784
86 -44.0300 87 -43.4784 88 -44.0300 89 -45.2150 90 -43.2599
91 -45.2150 92 -43.2599 93 -45.3144 94 -43.1700 95 -45.3144
96 -43.1700
E-fermi : -2.0199 XC(G=0): -4.1985 alpha+bet : -3.1374
Fermi energy: -2.0199273435
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288604
Edisp (eV): -5.40500
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81091.05213 81580.54932-88166.01776 -428.56556 228.98849 443.46064
Hartree 85876.43465 86226.42673-80350.53370 -261.33543 100.84578 255.01679
E(xc) -1471.38620 -1470.58746 -1473.93631 -0.73323 0.67046 1.40208
Local ************************164154.97110 666.50198 -293.14377 -663.01081
n-local -842.62697 -835.14711 -858.89727 -2.74076 -2.75474 1.25635
augment 208.06982 207.99407 219.77325 1.45484 -2.45988 -2.10256
Kinetic 6085.19709 6071.48108 6266.10286 24.23813 -31.36119 -36.38091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85583 -6.82817 -5.97706 0.14929 -0.08032 0.00137
-------------------------------------------------------------------------------------
Total 5.88064 1.81373 -1.77625 -1.03074 0.70482 -0.35705
in kB 5.07618 1.56562 -1.53327 -0.88974 0.60840 -0.30821
external pressure = 1.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.250E+02 -.126E+02 0.172E+03 -.288E+02 0.162E+02 -.176E+03 0.377E+01 -.360E+01 0.438E+01 0.463E-03 -.413E-03 0.542E-03
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0.250E+02 -.126E+02 0.172E+03 -.288E+02 0.162E+02 -.176E+03 0.377E+01 -.360E+01 0.438E+01 0.463E-03 -.413E-03 0.542E-03
0.581E+02 0.374E+02 0.789E+02 -.641E+02 -.407E+02 -.836E+02 0.599E+01 0.333E+01 0.465E+01 0.154E-03 0.211E-03 0.274E-03
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0.581E+02 0.374E+02 0.789E+02 -.641E+02 -.407E+02 -.836E+02 0.599E+01 0.333E+01 0.465E+01 0.154E-03 0.211E-03 0.274E-03
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0.198E+02 -.631E+02 0.799E+01 -.220E+02 0.709E+02 -.704E+01 0.215E+01 -.785E+01 -.935E+00 -.873E-04 -.364E-03 0.305E-03
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0.198E+02 -.631E+02 0.799E+01 -.220E+02 0.709E+02 -.704E+01 0.215E+01 -.785E+01 -.935E+00 -.873E-04 -.364E-03 0.305E-03
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0.116E+01 -.518E+01 0.157E+03 -.449E+01 0.573E+01 -.162E+03 0.330E+01 -.560E+00 0.466E+01 0.219E-03 -.655E-05 0.255E-03
-.715E+02 -.126E+02 0.664E+02 0.791E+02 0.131E+02 -.687E+02 -.761E+01 -.542E+00 0.235E+01 0.501E-03 0.875E-04 0.185E-03
0.116E+01 -.518E+01 0.157E+03 -.449E+01 0.573E+01 -.162E+03 0.330E+01 -.560E+00 0.466E+01 0.219E-03 -.657E-05 0.255E-03
0.260E+02 0.237E+02 0.762E+02 -.280E+02 -.274E+02 -.796E+02 0.198E+01 0.367E+01 0.337E+01 -.304E-03 -.484E-03 -.762E-04
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0.260E+02 0.237E+02 0.762E+02 -.280E+02 -.274E+02 -.796E+02 0.198E+01 0.367E+01 0.337E+01 -.304E-03 -.484E-03 -.762E-04
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0.140E+01 -.196E+02 -.455E+02 -.241E+01 0.238E+02 0.399E+02 0.108E+01 -.419E+01 0.556E+01 0.786E-04 -.183E-03 0.888E-03
0.198E+02 0.606E+02 -.142E+03 -.203E+02 -.677E+02 0.139E+03 0.520E+00 0.703E+01 0.295E+01 0.418E-04 0.819E-04 0.507E-03
0.140E+01 -.196E+02 -.455E+02 -.241E+01 0.238E+02 0.399E+02 0.108E+01 -.419E+01 0.556E+01 0.786E-04 -.183E-03 0.888E-03
0.198E+02 0.606E+02 -.142E+03 -.203E+02 -.677E+02 0.139E+03 0.520E+00 0.703E+01 0.295E+01 0.418E-04 0.819E-04 0.507E-03
-.496E+02 0.157E+02 -.110E+03 0.559E+02 -.198E+02 0.109E+03 -.618E+01 0.415E+01 0.128E+01 -.163E-03 0.211E-03 0.639E-03
-.479E+02 -.201E+02 -.151E+03 0.541E+02 0.224E+02 0.148E+03 -.622E+01 -.238E+01 0.305E+01 -.159E-03 -.848E-04 0.511E-03
-.496E+02 0.157E+02 -.110E+03 0.559E+02 -.198E+02 0.109E+03 -.618E+01 0.415E+01 0.128E+01 -.163E-03 0.211E-03 0.639E-03
-.479E+02 -.201E+02 -.151E+03 0.541E+02 0.224E+02 0.148E+03 -.622E+01 -.238E+01 0.305E+01 -.159E-03 -.848E-04 0.511E-03
0.493E+02 0.160E+02 -.106E+03 -.556E+02 -.202E+02 0.104E+03 0.622E+01 0.414E+01 0.138E+01 0.138E-03 0.891E-04 0.710E-03
0.493E+02 -.159E+02 -.147E+03 -.555E+02 0.180E+02 0.144E+03 0.633E+01 -.207E+01 0.332E+01 -.228E-03 0.196E-03 0.252E-03
0.493E+02 0.160E+02 -.106E+03 -.556E+02 -.202E+02 0.104E+03 0.622E+01 0.414E+01 0.138E+01 0.138E-03 0.890E-04 0.710E-03
0.493E+02 -.159E+02 -.147E+03 -.555E+02 0.180E+02 0.144E+03 0.633E+01 -.207E+01 0.332E+01 -.228E-03 0.196E-03 0.252E-03
-.200E+01 -.147E+02 -.423E+02 0.312E+01 0.186E+02 0.369E+02 -.111E+01 -.387E+01 0.543E+01 -.582E-04 -.119E-03 0.652E-03
-.151E+02 0.671E+02 -.159E+03 0.154E+02 -.746E+02 0.157E+03 -.237E+00 0.755E+01 0.184E+01 0.728E-04 -.375E-03 0.291E-03
-.200E+01 -.147E+02 -.423E+02 0.312E+01 0.186E+02 0.369E+02 -.111E+01 -.387E+01 0.543E+01 -.582E-04 -.119E-03 0.652E-03
-.151E+02 0.671E+02 -.159E+03 0.154E+02 -.746E+02 0.157E+03 -.237E+00 0.755E+01 0.184E+01 0.728E-04 -.375E-03 0.291E-03
0.385E+02 -.701E+02 -.193E+03 -.426E+02 0.773E+02 0.193E+03 0.412E+01 -.723E+01 0.548E-01 0.181E-03 -.378E-03 -.518E-04
0.396E+02 0.100E+02 -.342E+01 -.463E+02 -.115E+02 -.774E+00 0.669E+01 0.147E+01 0.413E+01 -.495E-04 0.690E-04 0.640E-03
0.385E+02 -.701E+02 -.193E+03 -.426E+02 0.773E+02 0.193E+03 0.412E+01 -.723E+01 0.548E-01 0.181E-03 -.378E-03 -.518E-04
0.396E+02 0.100E+02 -.342E+01 -.463E+02 -.115E+02 -.774E+00 0.669E+01 0.147E+01 0.413E+01 -.495E-04 0.690E-04 0.640E-03
0.314E+02 0.466E+02 -.247E+03 -.347E+02 -.517E+02 0.253E+03 0.320E+01 0.511E+01 -.605E+01 0.222E-03 0.304E-03 -.570E-03
-.333E+02 0.196E+02 -.686E+01 0.395E+02 -.220E+02 0.285E+01 -.631E+01 0.247E+01 0.395E+01 0.286E-04 -.744E-04 0.624E-03
0.314E+02 0.466E+02 -.247E+03 -.347E+02 -.517E+02 0.253E+03 0.320E+01 0.511E+01 -.605E+01 0.222E-03 0.304E-03 -.570E-03
-.333E+02 0.196E+02 -.686E+01 0.395E+02 -.220E+02 0.285E+01 -.631E+01 0.247E+01 0.395E+01 0.286E-04 -.744E-04 0.624E-03
-----------------------------------------------------------------------------------------------
-.136E+02 0.267E+02 0.173E+03 0.583E-12 0.345E-12 -.514E-12 0.136E+02 -.267E+02 -.174E+03 0.558E-02 0.315E-02 0.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10071 9.70356 15.15260 -0.037536 0.107722 0.013145
3.49548 4.75327 15.15260 -0.037536 0.107722 0.013145
6.84054 9.16589 21.20364 -0.172963 -0.005472 0.104834
3.23530 4.21559 21.20364 -0.172963 -0.005472 0.104834
3.18376 8.19413 19.00604 0.101510 0.038395 -0.104114
4.02626 1.41092 12.82365 0.171000 -0.155126 -0.079334
6.78899 3.24384 19.00604 0.101510 0.038395 -0.104114
0.42102 6.36121 12.82365 0.171000 -0.155126 -0.079334
0.81507 2.43458 18.82523 0.044717 0.026279 0.045562
6.55601 7.15864 12.23040 -0.131393 -0.042121 -0.081850
4.42030 7.38487 18.82523 0.044717 0.026279 0.045562
2.95077 2.20835 12.23040 -0.131393 -0.042121 -0.081850
3.19693 8.68265 20.50061 0.027639 0.096892 0.007552
4.26187 0.11059 12.18762 -0.044395 0.128393 0.042971
6.80217 3.73235 20.50061 0.027639 0.096892 0.007552
0.65664 5.06088 12.18762 -0.044395 0.128393 0.042971
3.14702 9.38320 18.18113 -0.027625 -0.075661 0.122247
3.63425 1.09737 14.29395 -0.016194 0.000879 0.081428
6.75225 4.43290 18.18113 -0.027625 -0.075661 0.122247
0.02902 6.04766 14.29395 -0.016194 0.000879 0.081428
2.00907 7.30966 18.84700 -0.145453 -0.032146 -0.037909
5.28928 2.23422 12.86322 -0.028192 -0.031579 0.041133
5.61430 2.35937 18.84700 -0.145453 -0.032146 -0.037909
1.68405 7.18452 12.86322 -0.028192 -0.031579 0.041133
1.19983 0.61474 16.60861 -0.017334 -0.006273 0.002515
5.59140 8.70732 14.06865 0.097704 -0.068678 0.015536
4.80506 5.56503 16.60861 -0.017334 -0.006273 0.002515
1.98616 3.75703 14.06865 0.097704 -0.068678 0.015536
1.89124 4.97940 16.56802 -0.022279 -0.034803 -0.030415
4.95632 4.67920 13.82539 -0.029760 -0.007316 -0.005827
5.49648 0.02911 16.56802 -0.022279 -0.034803 -0.030415
1.35109 9.62950 13.82539 -0.029760 -0.007316 -0.005827
0.64953 7.81490 15.95996 0.026533 0.066118 0.020523
6.84539 1.90051 14.80589 0.009044 -0.029080 0.026824
4.25476 2.86460 15.95996 0.026533 0.066118 0.020523
3.24015 6.85080 14.80589 0.009044 -0.029080 0.026824
1.16921 0.59629 20.70012 0.011283 0.000589 0.019476
1.11540 7.85203 21.95437 0.018675 0.008752 0.014306
4.77444 5.54658 20.70012 0.011283 0.000589 0.019476
4.72063 2.90174 21.95437 0.018675 0.008752 0.014306
1.64093 5.51010 20.65223 0.007644 0.043770 -0.022113
1.71622 2.95541 21.98253 0.002006 0.013140 -0.055458
5.24617 0.55980 20.65223 0.007644 0.043770 -0.022113
5.32145 7.90571 21.98253 0.002006 0.013140 -0.055458
3.14056 5.27104 23.08398 0.072601 0.063776 -0.127523
3.23597 3.40720 19.37875 0.060965 -0.003213 -0.006554
6.74579 0.32074 23.08398 0.072601 0.063776 -0.127523
6.84121 8.35750 19.37875 0.060965 -0.003213 -0.006554
1.00885 1.41177 17.13150 -0.011903 0.018662 -0.016102
5.99377 8.04677 13.39968 0.005511 0.011135 -0.026433
4.61408 6.36207 17.13150 -0.011903 0.018662 -0.016102
2.38853 3.09648 13.39968 0.005511 0.011135 -0.026433
1.91014 0.13573 17.07946 0.001012 -0.013693 -0.001259
5.03702 9.25126 13.41493 0.030715 -0.010839 -0.005231
5.51538 5.08602 17.07946 0.001012 -0.013693 -0.001259
1.43179 4.30097 13.41493 0.030715 -0.010839 -0.005231
1.17174 4.60181 16.02100 -0.042806 0.030587 -0.064519
5.80511 5.18035 13.96630 0.007521 -0.041059 -0.011103
4.77698 9.55211 16.02100 -0.042806 0.030587 -0.064519
2.19988 0.23005 13.96630 0.007521 -0.041059 -0.011103
1.62087 5.91672 16.66831 0.008277 0.018267 -0.010274
5.11861 3.87830 13.25482 0.052667 0.026416 0.017690
5.22610 0.96642 16.66831 0.008277 0.018267 -0.010274
1.51338 8.82859 13.25482 0.052667 0.026416 0.017690
1.58781 7.87872 15.66565 -0.038042 0.000358 0.023659
6.24694 2.00930 13.96286 -0.050815 -0.015131 0.001800
5.19304 2.92843 15.66565 -0.038042 0.000358 0.023659
2.64171 6.95959 13.96286 -0.050815 -0.015131 0.001800
0.29898 7.09669 15.27711 -0.010267 -0.000428 0.014690
0.47151 2.35638 14.56093 0.065532 0.041938 0.018163
3.90421 2.14640 15.27711 -0.010267 -0.000428 0.014690
4.07674 7.30668 14.56093 0.065532 0.041938 0.018163
1.02298 1.19406 19.89866 0.058061 -0.018568 -0.022102
1.05563 6.94214 21.55870 -0.024582 -0.037381 0.009674
4.62821 6.14436 19.89866 0.058061 -0.018568 -0.022102
4.66087 1.99184 21.55870 -0.024582 -0.037381 0.009674
1.98077 0.05031 20.51707 0.030097 0.034013 -0.089400
1.96245 8.16850 21.52317 -0.019225 0.000118 0.004215
5.58600 5.00061 20.51707 0.030097 0.034013 -0.089400
5.56768 3.21821 21.52317 -0.019225 0.000118 0.004215
0.83082 4.96839 20.46026 -0.044598 -0.054763 0.008443
0.86977 3.22428 21.52552 0.059921 0.054993 0.037651
4.43605 0.01810 20.46026 -0.044598 -0.054763 0.008443
4.47500 8.17458 21.52552 0.059921 0.054993 0.037651
1.79878 6.09467 19.83587 0.032176 -0.001746 -0.009434
1.74283 1.99616 21.73469 0.033132 0.034025 0.034494
5.40402 1.14437 19.83587 0.032176 -0.001746 -0.009434
5.34807 6.94646 21.73469 0.033132 0.034025 0.034494
2.63809 6.10871 23.09287 0.007089 -0.078929 -0.003131
2.41689 3.21886 18.86507 0.020777 -0.030133 -0.034472
6.24332 1.15842 23.09287 0.007089 -0.078929 -0.003131
6.02213 8.16916 18.86507 0.020777 -0.030133 -0.034472
6.36101 9.66016 23.77497 -0.085196 -0.073010 0.147866
0.42238 8.04060 18.87749 -0.063248 0.001933 -0.031842
2.75577 4.70987 23.77497 -0.085196 -0.073010 0.147866
4.02761 3.09030 18.87749 -0.063248 0.001933 -0.031842
-----------------------------------------------------------------------------------
total drift: -0.000050 0.004632 0.003310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0353978359 eV
energy without entropy= -505.0353978359 energy(sigma->0) = -505.03539784
d Force = 0.6537233E-02[-0.186E-04, 0.131E-01] d Energy = 0.6527302E-02 0.993E-05
d Force =-0.1283024E+01[-0.129E+01,-0.127E+01] d Ewald =-0.1283005E+01-0.191E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5497589E-02 (-0.5384119E-01)
number of electron 320.0000021 magnetization
augmentation part 24.2898948 magnetization
free energy = -0.499635894145E+03 energy without entropy= -0.499635894145E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1239863E-02 (-0.1434352E-02)
number of electron 320.0000021 magnetization
augmentation part 24.2915701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
1.2253
free energy = -0.499637134008E+03 energy without entropy= -0.499637134008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1264285E-03 (-0.4288157E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2903962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
1.0299 1.9381
free energy = -0.499637007579E+03 energy without entropy= -0.499637007579E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1956155E-04 (-0.1557263E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2901677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.3606 1.0484 1.0484
free energy = -0.499636988018E+03 energy without entropy= -0.499636988018E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3366222E-06 (-0.2835066E-05)
number of electron 320.0000021 magnetization
augmentation part 24.2901677 magnetization
free energy = -0.499636987681E+03 energy without entropy= -0.499636987681E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6179 2 -41.6179 3 -44.5882 4 -44.5882 5-100.0273
6 -96.3777 7-100.0273 8 -96.3777 9 -79.7688 10 -75.8933
11 -79.7688 12 -75.8933 13 -80.1428 14 -75.8607 15 -80.1428
16 -75.8607 17 -79.3728 18 -76.3556 19 -79.3728 20 -76.3556
21 -79.7175 22 -76.2258 23 -79.7175 24 -76.2258 25 -78.4043
26 -76.9363 27 -78.4043 28 -76.9363 29 -78.5144 30 -76.7795
31 -78.5144 32 -76.7795 33 -77.4575 34 -77.3043 35 -77.4575
36 -77.3043 37 -80.7494 38 -80.6467 39 -80.7494 40 -80.6467
41 -80.6698 42 -80.5199 43 -80.6698 44 -80.5199 45 -81.4460
46 -79.8505 47 -81.4460 48 -79.8505 49 -42.3900 50 -39.7557
51 -42.3900 52 -39.7557 53 -42.1591 54 -39.8631 55 -42.1591
56 -39.8631 57 -42.1637 58 -40.1215 59 -42.1637 60 -40.1215
61 -42.1845 62 -40.0088 63 -42.1845 64 -40.0088 65 -41.3906
66 -39.7968 67 -41.3906 68 -39.7968 69 -39.8883 70 -41.0215
71 -39.8883 72 -41.0215 73 -43.6758 74 -44.1279 75 -43.6758
76 -44.1279 77 -44.1604 78 -44.0029 79 -44.1604 80 -44.0029
81 -44.1036 82 -43.9361 83 -44.1036 84 -43.9361 85 -43.4596
86 -44.0293 87 -43.4596 88 -44.0293 89 -45.2312 90 -43.2463
91 -45.2312 92 -43.2463 93 -45.2978 94 -43.1611 95 -45.2978
96 -43.1611
E-fermi : -2.0163 XC(G=0): -4.1981 alpha+bet : -3.1374
Fermi energy: -2.0163466142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4765 2.00000
2 -28.4581 2.00000
3 -26.1644 2.00000
4 -26.1496 2.00000
5 -25.6666 2.00000
6 -25.5786 2.00000
7 -25.4886 2.00000
8 -25.4057 2.00000
9 -25.3703 2.00000
10 -25.1390 2.00000
11 -25.0326 2.00000
12 -24.9756 2.00000
13 -24.8450 2.00000
14 -24.8206 2.00000
15 -24.5656 2.00000
16 -24.5601 2.00000
17 -24.3226 2.00000
18 -24.3061 2.00000
19 -24.2909 2.00000
20 -24.2720 2.00000
21 -24.0927 2.00000
22 -23.9983 2.00000
23 -23.2763 2.00000
24 -23.2569 2.00000
25 -23.1338 2.00000
26 -23.1301 2.00000
27 -22.1410 2.00000
28 -22.1366 2.00000
29 -21.8732 2.00000
30 -21.8709 2.00000
31 -21.6355 2.00000
32 -21.4801 2.00000
33 -21.4670 2.00000
34 -21.3591 2.00000
35 -20.7913 2.00000
36 -20.5914 2.00000
37 -20.5870 2.00000
38 -20.5316 2.00000
39 -20.4161 2.00000
40 -20.3854 2.00000
41 -14.7815 2.00000
42 -14.4105 2.00000
43 -14.0091 2.00000
44 -13.9673 2.00000
45 -13.8159 2.00000
46 -13.7004 2.00000
47 -13.4563 2.00000
48 -13.1196 2.00000
49 -12.8741 2.00000
50 -12.7861 2.00000
51 -12.7683 2.00000
52 -12.7607 2.00000
53 -12.5512 2.00000
54 -12.5155 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288600
Edisp (eV): -5.40508
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81094.87395 81587.01189-88174.02345 -429.99316 229.39313 444.82061
Hartree 85882.67332 86232.68464-80359.40995 -261.89298 100.76493 256.14498
E(xc) -1471.32291 -1470.52430 -1473.87341 -0.73242 0.67043 1.40829
Local ************************164171.80288 668.29411 -293.29541 -665.59794
n-local -842.68622 -835.01605 -858.79438 -2.75023 -2.74572 1.25644
augment 208.02346 207.97336 219.75144 1.45332 -2.46789 -2.11092
Kinetic 6084.84505 6071.15844 6265.80491 24.20591 -31.51836 -36.44356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85518 -6.82958 -5.97756 0.15139 -0.08125 0.00252
-------------------------------------------------------------------------------------
Total 5.35635 1.87035 -1.98087 -1.26407 0.71986 -0.51957
in kB 4.62362 1.61449 -1.70989 -1.09115 0.62139 -0.44850
external pressure = 1.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.492E+02 0.160E+02 -.106E+03 -.554E+02 -.202E+02 0.104E+03 0.620E+01 0.414E+01 0.137E+01 -.590E-04 -.277E-04 0.230E-03
0.492E+02 -.159E+02 -.147E+03 -.555E+02 0.180E+02 0.144E+03 0.632E+01 -.207E+01 0.331E+01 0.143E-03 0.965E-04 0.825E-03
0.492E+02 0.160E+02 -.106E+03 -.554E+02 -.202E+02 0.104E+03 0.620E+01 0.414E+01 0.137E+01 -.590E-04 -.277E-04 0.230E-03
0.492E+02 -.159E+02 -.147E+03 -.555E+02 0.180E+02 0.144E+03 0.632E+01 -.207E+01 0.331E+01 0.143E-03 0.965E-04 0.825E-03
-.207E+01 -.146E+02 -.424E+02 0.319E+01 0.185E+02 0.370E+02 -.111E+01 -.386E+01 0.541E+01 -.187E-03 -.248E-04 -.212E-03
-.151E+02 0.671E+02 -.159E+03 0.153E+02 -.747E+02 0.157E+03 -.235E+00 0.755E+01 0.183E+01 0.509E-04 0.765E-04 0.879E-03
-.207E+01 -.146E+02 -.424E+02 0.319E+01 0.185E+02 0.370E+02 -.111E+01 -.386E+01 0.541E+01 -.187E-03 -.248E-04 -.212E-03
-.151E+02 0.671E+02 -.159E+03 0.153E+02 -.747E+02 0.157E+03 -.235E+00 0.755E+01 0.183E+01 0.509E-04 0.765E-04 0.879E-03
0.387E+02 -.702E+02 -.193E+03 -.428E+02 0.774E+02 0.193E+03 0.415E+01 -.726E+01 0.406E-01 0.246E-03 -.173E-03 0.922E-03
0.396E+02 0.100E+02 -.338E+01 -.462E+02 -.115E+02 -.791E+00 0.667E+01 0.147E+01 0.413E+01 -.230E-04 -.657E-04 -.627E-03
0.387E+02 -.702E+02 -.193E+03 -.428E+02 0.774E+02 0.193E+03 0.415E+01 -.726E+01 0.406E-01 0.246E-03 -.173E-03 0.922E-03
0.396E+02 0.100E+02 -.338E+01 -.462E+02 -.115E+02 -.791E+00 0.667E+01 0.147E+01 0.413E+01 -.230E-04 -.657E-04 -.627E-03
0.313E+02 0.465E+02 -.247E+03 -.346E+02 -.516E+02 0.253E+03 0.318E+01 0.508E+01 -.601E+01 -.135E-03 0.499E-04 0.892E-03
-.332E+02 0.196E+02 -.679E+01 0.395E+02 -.221E+02 0.276E+01 -.631E+01 0.248E+01 0.396E+01 -.529E-05 -.995E-04 -.485E-03
0.313E+02 0.465E+02 -.247E+03 -.346E+02 -.516E+02 0.253E+03 0.318E+01 0.508E+01 -.601E+01 -.135E-03 0.498E-04 0.892E-03
-.332E+02 0.196E+02 -.679E+01 0.395E+02 -.221E+02 0.276E+01 -.631E+01 0.248E+01 0.396E+01 -.528E-05 -.995E-04 -.485E-03
-----------------------------------------------------------------------------------------------
-.138E+02 0.270E+02 0.173E+03 -.242E-12 -.355E-14 -.536E-12 0.138E+02 -.270E+02 -.173E+03 0.112E-01 0.958E-02 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09964 9.70528 15.15274 -0.025427 0.095143 0.008757
3.49440 4.75498 15.15274 -0.025427 0.095143 0.008757
6.83792 9.16600 21.20512 -0.142973 -0.006025 0.082317
3.23269 4.21570 21.20512 -0.142973 -0.006025 0.082317
3.18445 8.19441 19.00540 0.030695 -0.061849 -0.041735
4.02684 1.40900 12.82439 0.076951 0.013142 -0.076615
6.78968 3.24412 19.00540 0.030695 -0.061849 -0.041735
0.42160 6.35930 12.82439 0.076951 0.013142 -0.076615
0.81613 2.43427 18.82595 0.009939 0.045834 0.035730
6.55438 7.15625 12.22851 -0.039011 -0.100057 -0.027872
4.42136 7.38456 18.82595 0.009939 0.045834 0.035730
2.94915 2.20595 12.22851 -0.039011 -0.100057 -0.027872
3.19729 8.68383 20.50104 0.029566 0.076843 -0.021594
4.26237 0.10993 12.18980 -0.025858 0.054627 0.008892
6.80252 3.73354 20.50104 0.029566 0.076843 -0.021594
0.65714 5.06023 12.18980 -0.025858 0.054627 0.008892
3.14672 9.38304 18.18192 -0.022312 -0.036742 0.080492
3.63343 1.09812 14.29552 -0.002293 -0.003993 0.061691
6.75196 4.43275 18.18192 -0.022312 -0.036742 0.080492
0.02819 6.04841 14.29552 -0.002293 -0.003993 0.061691
2.00717 7.30902 18.84626 -0.041080 0.025861 -0.024708
5.28969 2.23412 12.86398 -0.059490 -0.056895 0.036405
5.61240 2.35873 18.84626 -0.041080 0.025861 -0.024708
1.68445 7.18441 12.86398 -0.059490 -0.056895 0.036405
1.19944 0.61466 16.60885 -0.012923 -0.006332 0.006483
5.59230 8.70738 14.06739 0.081729 -0.049690 0.008230
4.80468 5.56495 16.60885 -0.012923 -0.006332 0.006483
1.98707 3.75708 14.06739 0.081729 -0.049690 0.008230
1.89047 4.97920 16.56697 -0.019570 -0.030580 -0.027157
4.95625 4.67916 13.82582 -0.037708 -0.022975 -0.015162
5.49570 0.02891 16.56697 -0.019570 -0.030580 -0.027157
1.35101 9.62945 13.82582 -0.037708 -0.022975 -0.015162
0.64929 7.81644 15.96121 0.011428 0.033957 -0.005696
6.84634 1.90089 14.80562 0.004970 -0.029069 0.033492
4.25453 2.86615 15.96121 0.011428 0.033957 -0.005696
3.24110 6.85119 14.80562 0.004970 -0.029069 0.033492
1.16980 0.59645 20.70000 -0.014015 -0.001310 0.049069
1.11570 7.85190 21.95435 -0.000024 0.003771 0.022172
4.77503 5.54675 20.70000 -0.014015 -0.001310 0.049069
4.72094 2.90161 21.95435 -0.000024 0.003771 0.022172
1.64077 5.51028 20.65223 -0.003205 0.040493 -0.034333
1.71682 2.95592 21.98212 -0.013843 0.012680 -0.052733
5.24600 0.55999 20.65223 -0.003205 0.040493 -0.034333
5.32205 7.90621 21.98212 -0.013843 0.012680 -0.052733
3.14108 5.27149 23.08297 0.063261 -0.031527 -0.057449
3.23652 3.40726 19.37883 0.022128 -0.002140 -0.013795
6.74632 0.32119 23.08297 0.063261 -0.031527 -0.057449
6.84175 8.35755 19.37883 0.022128 -0.002140 -0.013795
1.00877 1.41228 17.13103 -0.007922 0.015175 -0.015726
5.99404 8.04626 13.39939 0.017024 -0.003359 -0.033823
4.61401 6.36258 17.13103 -0.007922 0.015175 -0.015726
2.38881 3.09596 13.39939 0.017024 -0.003359 -0.033823
1.90987 0.13543 17.07963 -0.007656 -0.007063 -0.005258
5.03885 9.25079 13.41129 0.037589 -0.018833 0.015517
5.51510 5.08572 17.07963 -0.007656 -0.007063 -0.005258
1.43362 4.30049 13.41129 0.037589 -0.018833 0.015517
1.17094 4.60299 16.01922 -0.047512 0.029171 -0.067968
5.80491 5.17950 13.96661 0.017043 -0.027284 -0.004821
4.77618 9.55328 16.01922 -0.047512 0.029171 -0.067968
2.19967 0.22920 13.96661 0.017043 -0.027284 -0.004821
1.62099 5.91665 16.66844 0.006795 0.018821 -0.008603
5.11941 3.87825 13.25528 0.043014 0.029652 0.022834
5.22623 0.96636 16.66844 0.006795 0.018821 -0.008603
1.51417 8.82855 13.25528 0.043014 0.029652 0.022834
1.58735 7.87935 15.66638 -0.034500 0.005576 0.024250
6.24657 2.00934 13.96333 -0.043427 -0.010624 0.000650
5.19259 2.92905 15.66638 -0.034500 0.005576 0.024250
2.64134 6.95964 13.96333 -0.043427 -0.010624 0.000650
0.29853 7.09675 15.27763 -0.001962 0.024762 0.034220
0.47228 2.35732 14.56093 0.061977 0.040281 0.013828
3.90377 2.14645 15.27763 -0.001962 0.024762 0.034220
4.07751 7.30761 14.56093 0.061977 0.040281 0.013828
1.02404 1.19347 19.89913 0.048427 -0.001633 -0.040253
1.05525 6.94185 21.55882 -0.019847 -0.029889 0.008668
4.62928 6.14377 19.89913 0.048427 -0.001633 -0.040253
4.66049 1.99155 21.55882 -0.019847 -0.029889 0.008668
1.98068 0.05118 20.51651 0.054006 0.011210 -0.088986
1.96235 8.16858 21.52341 -0.010909 0.002687 -0.003698
5.58592 5.00147 20.51651 0.054006 0.011210 -0.088986
5.56758 3.21829 21.52341 -0.010909 0.002687 -0.003698
0.83043 4.96786 20.46034 -0.031554 -0.041715 0.009541
0.86982 3.22517 21.52548 0.066656 0.046484 0.040067
4.43566 0.01757 20.46034 -0.031554 -0.041715 0.009541
4.47506 8.17546 21.52548 0.066656 0.046484 0.040067
1.79929 6.09512 19.83529 0.026555 -0.007328 0.001800
1.74317 1.99627 21.73563 0.030576 0.036419 0.030206
5.40453 1.14482 19.83529 0.026555 -0.007328 0.001800
5.34840 6.94657 21.73563 0.030576 0.036419 0.030206
2.63782 6.10722 23.09334 -0.020857 -0.021500 -0.009633
2.41733 3.21853 18.86443 0.038878 -0.022131 -0.016439
6.24305 1.15693 23.09334 -0.020857 -0.021500 -0.009633
6.02256 8.16882 18.86443 0.038878 -0.022131 -0.016439
6.36101 9.65950 23.77505 -0.048430 -0.032476 0.090925
0.42200 8.04027 18.87694 -0.044899 0.000431 -0.032179
2.75578 4.70921 23.77505 -0.048430 -0.032476 0.090925
4.02724 3.08997 18.87694 -0.044899 0.000431 -0.032179
-----------------------------------------------------------------------------------
total drift: -0.004508 -0.002115 0.000821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0420685888 eV
energy without entropy= -505.0420685888 energy(sigma->0) = -505.04206859
d Force = 0.6669565E-02[ 0.492E-02, 0.842E-02] d Energy = 0.6670753E-02-0.119E-05
d Force =-0.2278676E+01[-0.228E+01,-0.227E+01] d Ewald =-0.2278677E+01 0.936E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006671 1 .order -0.006670 -0.008415 -0.004924
(g-gl).g = 0.412E-01 g.g = 0.410E-01 gl.gl = 0.980E-01
g(Force) = 0.410E-01 g(Stress)= 0.000E+00 ortho =-0.828E-04
gamma = 0.42036
trial = 0.20549
opt step = 0.49527 (harmonic = 0.49527) maximal distance =0.00524533
next E = -505.045539 (d E = -0.01014)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1211427E-02 (-0.1069916E+00)
number of electron 320.0000021 magnetization
augmentation part 24.2847494 magnetization
free energy = -0.499638199444E+03 energy without entropy= -0.499638199444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2463153E-02 (-0.2850519E-02)
number of electron 320.0000021 magnetization
augmentation part 24.2871589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
1.2293
free energy = -0.499640662597E+03 energy without entropy= -0.499640662597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2591627E-03 (-0.8428967E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2854425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
1.0275 1.9460
free energy = -0.499640403434E+03 energy without entropy= -0.499640403434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4406665E-04 (-0.3087628E-04)
number of electron 320.0000021 magnetization
augmentation part 24.2851171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.3689 1.0462 1.0462
free energy = -0.499640359368E+03 energy without entropy= -0.499640359368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1763830E-05 (-0.6005978E-05)
number of electron 320.0000021 magnetization
augmentation part 24.2851171 magnetization
free energy = -0.499640357604E+03 energy without entropy= -0.499640357604E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6143 2 -41.6143 3 -44.5785 4 -44.5785 5-100.0244
6 -96.3885 7-100.0244 8 -96.3885 9 -79.7688 10 -75.8769
11 -79.7688 12 -75.8769 13 -80.1280 14 -75.8980 15 -80.1280
16 -75.8980 17 -79.3856 18 -76.3643 19 -79.3856 20 -76.3643
21 -79.6982 22 -76.2334 23 -79.6982 24 -76.2334 25 -78.4017
26 -76.9327 27 -78.4017 28 -76.9327 29 -78.5158 30 -76.7798
31 -78.5158 32 -76.7798 33 -77.4452 34 -77.3041 35 -77.4452
36 -77.3041 37 -80.7371 38 -80.6314 39 -80.7371 40 -80.6314
41 -80.6523 42 -80.5184 43 -80.6523 44 -80.5184 45 -81.4485
46 -79.8328 47 -81.4485 48 -79.8328 49 -42.3869 50 -39.7584
51 -42.3869 52 -39.7584 53 -42.1561 54 -39.8546 55 -42.1561
56 -39.8546 57 -42.1658 58 -40.1317 59 -42.1658 60 -40.1317
61 -42.1849 62 -40.0084 63 -42.1849 64 -40.0084 65 -41.3846
66 -39.7970 67 -41.3846 68 -39.7970 69 -39.8646 70 -41.0206
71 -39.8646 72 -41.0206 73 -43.6796 74 -44.1106 75 -43.6796
76 -44.1106 77 -44.1587 78 -43.9926 79 -44.1587 80 -43.9926
81 -44.0793 82 -43.9254 83 -44.0793 84 -43.9254 85 -43.4307
86 -44.0255 87 -43.4307 88 -44.0255 89 -45.2519 90 -43.2246
91 -45.2519 92 -43.2246 93 -45.2721 94 -43.1465 95 -45.2721
96 -43.1465
E-fermi : -2.0136 XC(G=0): -4.2084 alpha+bet : -3.1374
Fermi energy: -2.0136147001
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4555 2.00000
2 -28.4371 2.00000
3 -26.1659 2.00000
4 -26.1515 2.00000
5 -25.6559 2.00000
6 -25.5670 2.00000
7 -25.4777 2.00000
8 -25.3952 2.00000
9 -25.3573 2.00000
10 -25.1262 2.00000
11 -25.0220 2.00000
12 -24.9646 2.00000
13 -24.8431 2.00000
14 -24.8187 2.00000
15 -24.5545 2.00000
16 -24.5512 2.00000
17 -24.3072 2.00000
18 -24.3039 2.00000
19 -24.2765 2.00000
20 -24.2486 2.00000
21 -24.0738 2.00000
22 -23.9743 2.00000
23 -23.2773 2.00000
24 -23.2586 2.00000
25 -23.1307 2.00000
26 -23.1267 2.00000
27 -22.1278 2.00000
28 -22.1232 2.00000
29 -21.8706 2.00000
30 -21.8678 2.00000
31 -21.6329 2.00000
32 -21.4827 2.00000
33 -21.4646 2.00000
34 -21.3622 2.00000
35 -20.7979 2.00000
36 -20.6185 2.00000
37 -20.5812 2.00000
38 -20.5069 2.00000
39 -20.4230 2.00000
40 -20.3906 2.00000
41 -14.7760 2.00000
42 -14.4071 2.00000
43 -14.0001 2.00000
44 -13.9584 2.00000
45 -13.8030 2.00000
46 -13.6895 2.00000
47 -13.4448 2.00000
48 -13.1107 2.00000
49 -12.8650 2.00000
50 -12.7806 2.00000
51 -12.7486 2.00000
52 -12.7470 2.00000
53 -12.5398 2.00000
54 -12.5058 2.00000
55 -11.9291 2.00000
56 -11.7659 2.00000
57 -11.7441 2.00000
58 -11.5831 2.00000
59 -11.5454 2.00000
60 -11.1861 2.00000
61 -11.1345 2.00000
62 -11.1307 2.00000
63 -11.0883 2.00000
64 -10.9342 2.00000
65 -10.8956 2.00000
66 -10.8754 2.00000
67 -10.6821 2.00000
68 -10.6017 2.00000
69 -10.4986 2.00000
70 -10.4474 2.00000
71 -10.3132 2.00000
72 -10.2327 2.00000
73 -10.1385 2.00000
74 -10.1146 2.00000
75 -10.1013 2.00000
76 -9.9447 2.00000
77 -9.9295 2.00000
78 -9.7819 2.00000
79 -9.6945 2.00000
80 -9.6868 2.00000
81 -9.6627 2.00000
82 -9.5853 2.00000
83 -9.4230 2.00000
84 -9.2584 2.00000
85 -9.0509 2.00000
86 -8.8201 2.00000
87 -8.7788 2.00000
88 -8.5773 2.00000
89 -8.4634 2.00000
90 -8.4302 2.00000
91 -8.3832 2.00000
92 -8.3621 2.00000
93 -8.3054 2.00000
94 -8.2825 2.00000
95 -8.2348 2.00000
96 -8.2007 2.00000
97 -8.1948 2.00000
98 -8.0860 2.00000
99 -7.9818 2.00000
100 -7.9324 2.00000
101 -7.9011 2.00000
102 -7.8628 2.00000
103 -7.8400 2.00000
104 -7.8196 2.00000
105 -7.7886 2.00000
106 -7.7668 2.00000
107 -7.6898 2.00000
108 -7.6811 2.00000
109 -7.6550 2.00000
110 -7.6051 2.00000
111 -7.4882 2.00000
112 -7.4648 2.00000
113 -7.4246 2.00000
114 -7.4208 2.00000
115 -7.3066 2.00000
116 -7.1978 2.00000
117 -7.0416 2.00000
118 -6.8959 2.00000
119 -6.8656 2.00000
120 -6.7503 2.00000
121 -6.6639 2.00000
122 -6.6377 2.00000
123 -6.6247 2.00000
124 -6.5681 2.00000
125 -6.3861 2.00000
126 -6.3302 2.00000
127 -6.2062 2.00000
128 -6.2018 2.00000
129 -6.1853 2.00000
130 -6.1384 2.00000
131 -5.9891 2.00000
132 -5.9306 2.00000
133 -5.4464 2.00000
134 -5.3694 2.00000
135 -5.2505 2.00000
136 -5.1637 2.00000
137 -5.1375 2.00000
138 -5.0403 2.00000
139 -4.9528 2.00000
140 -4.7136 2.00000
141 -4.6358 2.00000
142 -4.5977 2.00000
143 -4.4600 2.00000
144 -4.4335 2.00000
145 -4.3477 2.00000
146 -4.3337 2.00000
147 -4.1364 2.00000
148 -4.1335 2.00000
149 -4.1100 2.00000
150 -4.0644 2.00000
151 -3.9823 2.00000
152 -3.9762 2.00000
153 -3.6619 2.00000
154 -3.5746 2.00000
155 -2.6788 2.00000
156 -2.6458 2.00000
157 -2.5703 2.00000
158 -2.4541 2.00000
159 -2.3169 2.00000
160 -2.3030 2.00000
161 -1.3062 0.00000
162 -0.0150 0.00000
163 0.1690 0.00000
164 0.6010 0.00000
165 1.1517 0.00000
166 1.3932 0.00000
167 1.8285 0.00000
168 1.9409 0.00000
169 2.0462 0.00000
170 2.1169 0.00000
171 2.1864 0.00000
172 2.3814 0.00000
173 2.5340 0.00000
174 2.5510 0.00000
175 2.7269 0.00000
176 2.8577 0.00000
177 2.9393 0.00000
178 2.9691 0.00000
179 3.0288 0.00000
180 3.0932 0.00000
181 3.1446 0.00000
182 3.2794 0.00000
183 3.3652 0.00000
184 3.4023 0.00000
185 3.4924 0.00000
186 3.5650 0.00000
187 3.7079 0.00000
188 3.7547 0.00000
189 3.8018 0.00000
190 3.8524 0.00000
191 3.9540 0.00000
192 4.0659 0.00000
193 4.1394 0.00000
194 4.1637 0.00000
195 4.2732 0.00000
196 4.2851 0.00000
197 4.3007 0.00000
198 4.5114 0.00000
199 4.5253 0.00000
200 4.6681 0.00000
201 4.8495 0.00000
202 5.0779 0.00000
203 5.0950 0.00000
204 5.1524 0.00000
205 5.1704 0.00000
206 5.2111 0.00000
207 5.2870 0.00000
208 5.3136 0.00000
209 5.4508 0.00000
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211 5.4826 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
pseudopotential strength for first ion, spin component: 1
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-0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 0.001
0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001
-0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001
0.002 -0.000 0.002 -0.006 -0.008 -0.000 0.001 0.001 0.016 0.008 0.003 0.011 0.006
0.013 -0.001 -0.000 -0.001 -0.004 -0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011
-0.007 0.000 -0.001 0.000 0.005 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008
-0.023 0.001 -0.005 0.014 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.044 -0.012
0.017 -0.001 -0.011 -0.007 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288604
Edisp (eV): -5.40519
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81100.25948 81596.14133-88185.31250 -432.01219 229.96478 446.73220
Hartree 85891.36274 86241.40943-80371.80818 -262.67379 100.65347 257.73200
E(xc) -1471.23557 -1470.43727 -1473.78672 -0.73137 0.67040 1.41692
Local ************************164195.41356 670.81950 -293.51515 -669.23425
n-local -842.76804 -834.82859 -858.65012 -2.76338 -2.73257 1.25743
augment 207.95812 207.94456 219.72067 1.45118 -2.47936 -2.12262
Kinetic 6084.35677 6070.70740 6265.38857 24.16016 -31.74502 -36.52774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85392 -6.83136 -5.97814 0.15438 -0.08258 0.00408
-------------------------------------------------------------------------------------
Total 4.63879 1.96307 -2.27421 -1.59551 0.73397 -0.74198
in kB 4.00422 1.69453 -1.96311 -1.37725 0.63356 -0.64048
external pressure = 1.25 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.568E+01 -.874E+00 0.151E+03 -.470E+01 0.100E+01 -.152E+03 -.101E+01 -.563E-01 0.112E+01 -.195E-03 0.167E-04 -.332E-02
0.568E+01 -.874E+00 0.151E+03 -.470E+01 0.100E+01 -.152E+03 -.101E+01 -.563E-01 0.112E+01 -.195E-03 0.168E-04 -.332E-02
-.201E+01 0.200E+01 -.286E+03 0.187E+01 -.255E+01 0.284E+03 0.577E-01 0.544E+00 0.122E+01 -.243E-03 0.781E-04 0.184E-02
-.201E+01 0.200E+01 -.286E+03 0.187E+01 -.255E+01 0.284E+03 0.577E-01 0.544E+00 0.122E+01 -.243E-03 0.781E-04 0.184E-02
-.454E+01 -.392E+01 -.297E+03 0.382E+01 0.560E+01 0.291E+03 0.651E+00 -.188E+01 0.591E+01 0.971E-03 0.400E-02 -.593E-02
-.201E+01 0.442E+01 0.993E+03 0.410E+00 -.548E+01 -.997E+03 0.153E+01 0.131E+01 0.407E+01 0.250E-02 -.271E-02 -.790E-02
-.454E+01 -.392E+01 -.297E+03 0.382E+01 0.560E+01 0.291E+03 0.651E+00 -.188E+01 0.591E+01 0.971E-03 0.400E-02 -.593E-02
-.201E+01 0.442E+01 0.993E+03 0.410E+00 -.548E+01 -.997E+03 0.153E+01 0.131E+01 0.407E+01 0.250E-02 -.271E-02 -.790E-02
-.187E+03 0.116E+03 -.202E+03 0.223E+03 -.138E+03 0.193E+03 -.357E+02 0.226E+02 0.888E+01 0.652E-02 -.284E-02 -.458E-02
0.206E+03 -.119E+03 0.122E+04 -.240E+03 0.142E+03 -.124E+04 0.345E+02 -.233E+02 0.262E+02 -.117E-01 -.132E-02 -.130E-01
-.187E+03 0.116E+03 -.202E+03 0.223E+03 -.138E+03 0.193E+03 -.357E+02 0.226E+02 0.888E+01 0.652E-02 -.284E-02 -.458E-02
0.206E+03 -.119E+03 0.122E+04 -.240E+03 0.142E+03 -.124E+04 0.345E+02 -.233E+02 0.262E+02 -.117E-01 -.132E-02 -.130E-01
-.238E+01 -.827E+02 -.881E+03 0.283E+01 0.925E+02 0.911E+03 -.418E+00 -.972E+01 -.305E+02 0.116E-02 0.530E-02 0.454E-02
-.273E+02 0.236E+03 0.122E+04 0.329E+02 -.278E+03 -.125E+04 -.561E+01 0.421E+02 0.270E+02 0.208E-02 -.403E-02 0.792E-03
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-.273E+02 0.236E+03 0.122E+04 0.329E+02 -.278E+03 -.125E+04 -.561E+01 0.421E+02 0.270E+02 0.208E-02 -.403E-02 0.792E-03
-.105E+02 -.212E+03 0.926E+01 0.121E+02 0.254E+03 -.385E+02 -.163E+01 -.421E+02 0.293E+02 -.496E-03 0.671E-03 -.497E-02
0.812E+02 0.816E+02 0.444E+03 -.905E+02 -.936E+02 -.413E+03 0.928E+01 0.120E+02 -.317E+02 -.284E-02 -.135E-02 -.164E-02
-.105E+02 -.212E+03 0.926E+01 0.121E+02 0.254E+03 -.385E+02 -.163E+01 -.421E+02 0.293E+02 -.496E-03 0.671E-03 -.497E-02
0.812E+02 0.816E+02 0.444E+03 -.905E+02 -.936E+02 -.413E+03 0.928E+01 0.120E+02 -.317E+02 -.284E-02 -.135E-02 -.164E-02
0.173E+03 0.139E+03 -.206E+03 -.208E+03 -.164E+03 0.195E+03 0.343E+02 0.255E+02 0.110E+02 -.137E-01 -.645E-02 -.947E-02
-.226E+03 -.117E+03 0.104E+04 0.259E+03 0.139E+03 -.105E+04 -.333E+02 -.220E+02 0.804E+01 0.100E-01 0.281E-02 -.515E-02
0.173E+03 0.139E+03 -.206E+03 -.208E+03 -.164E+03 0.195E+03 0.343E+02 0.255E+02 0.110E+02 -.137E-01 -.645E-02 -.947E-02
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0.216E+02 0.164E+02 0.634E+03 -.217E+02 -.169E+02 -.602E+03 0.163E+00 0.432E+00 -.316E+02 0.188E-02 -.483E-03 -.129E-01
-.662E+01 -.152E+02 0.190E+03 -.808E+01 0.507E+01 -.224E+03 0.147E+02 0.101E+02 0.341E+02 -.220E-02 0.571E-03 -.105E-01
0.216E+02 0.164E+02 0.634E+03 -.217E+02 -.169E+02 -.602E+03 0.163E+00 0.432E+00 -.316E+02 0.188E-02 -.483E-03 -.129E-01
-.281E+02 0.523E+02 0.112E+03 0.595E+02 -.725E+02 -.920E+02 -.314E+02 0.202E+02 -.199E+02 -.307E-02 -.191E-02 -.143E-01
0.522E+02 -.499E+02 0.785E+03 -.790E+02 0.602E+02 -.779E+03 0.267E+02 -.103E+02 -.606E+01 0.190E-02 -.371E-03 -.605E-02
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0.522E+02 -.499E+02 0.785E+03 -.790E+02 0.602E+02 -.779E+03 0.267E+02 -.103E+02 -.606E+01 0.190E-02 -.371E-03 -.605E-02
0.507E+02 -.286E+02 0.176E+03 -.729E+02 0.397E+02 -.148E+03 0.222E+02 -.111E+02 -.281E+02 0.425E-04 0.530E-02 -.644E-02
-.502E+02 -.163E+02 0.494E+03 0.367E+02 0.342E+01 -.466E+03 0.135E+02 0.128E+02 -.280E+02 0.392E-02 0.188E-02 -.102E-01
0.507E+02 -.286E+02 0.176E+03 -.729E+02 0.397E+02 -.148E+03 0.222E+02 -.111E+02 -.281E+02 0.425E-04 0.530E-02 -.644E-02
-.502E+02 -.163E+02 0.494E+03 0.367E+02 0.342E+01 -.466E+03 0.135E+02 0.128E+02 -.280E+02 0.392E-02 0.188E-02 -.102E-01
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0.435E+02 -.206E+01 -.110E+04 -.634E+02 0.179E+02 0.113E+04 0.199E+02 -.158E+02 -.296E+02 0.121E-02 -.400E-03 0.767E-02
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0.435E+02 -.206E+01 -.110E+04 -.634E+02 0.179E+02 0.113E+04 0.199E+02 -.158E+02 -.296E+02 0.121E-02 -.400E-03 0.767E-02
0.172E+01 0.304E+00 -.764E+03 0.161E+02 0.259E+01 0.790E+03 -.178E+02 -.284E+01 -.267E+02 -.230E-03 0.318E-03 0.351E-02
-.374E+02 0.767E+01 -.109E+04 0.581E+02 0.114E+02 0.112E+04 -.207E+02 -.191E+02 -.261E+02 0.253E-02 0.297E-02 0.809E-02
0.172E+01 0.304E+00 -.764E+03 0.161E+02 0.259E+01 0.790E+03 -.178E+02 -.284E+01 -.267E+02 -.230E-03 0.318E-03 0.351E-02
-.374E+02 0.767E+01 -.109E+04 0.581E+02 0.114E+02 0.112E+04 -.207E+02 -.191E+02 -.261E+02 0.253E-02 0.297E-02 0.809E-02
-.474E+02 -.102E+02 -.113E+04 0.832E+02 0.305E+01 0.110E+04 -.358E+02 0.700E+01 0.216E+02 0.901E-03 0.529E-02 0.508E-02
0.525E+01 -.680E+01 -.405E+03 -.392E+01 0.205E+02 0.430E+03 -.137E+01 -.137E+02 -.255E+02 0.372E-02 -.114E-02 -.476E-02
-.474E+02 -.102E+02 -.113E+04 0.832E+02 0.305E+01 0.110E+04 -.358E+02 0.700E+01 0.216E+02 0.901E-03 0.529E-02 0.508E-02
0.525E+01 -.680E+01 -.405E+03 -.392E+01 0.205E+02 0.430E+03 -.137E+01 -.137E+02 -.255E+02 0.372E-02 -.114E-02 -.476E-02
0.869E+01 -.599E+02 -.179E+02 -.104E+02 0.669E+02 0.223E+02 0.176E+01 -.695E+01 -.435E+01 -.144E-04 -.912E-04 -.197E-02
-.516E+01 0.247E+02 0.171E+03 0.769E+01 -.290E+02 -.175E+03 -.250E+01 0.425E+01 0.426E+01 -.471E-03 0.501E-03 -.127E-02
0.869E+01 -.599E+02 -.179E+02 -.104E+02 0.669E+02 0.223E+02 0.176E+01 -.695E+01 -.435E+01 -.144E-04 -.912E-04 -.197E-02
-.516E+01 0.247E+02 0.171E+03 0.769E+01 -.290E+02 -.175E+03 -.250E+01 0.425E+01 0.426E+01 -.471E-03 0.501E-03 -.127E-02
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0.244E+02 -.123E+02 0.172E+03 -.281E+02 0.158E+02 -.176E+03 0.371E+01 -.354E+01 0.437E+01 -.493E-05 -.553E-04 -.143E-02
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0.244E+02 -.123E+02 0.172E+03 -.281E+02 0.158E+02 -.176E+03 0.371E+01 -.354E+01 0.437E+01 -.494E-05 -.553E-04 -.143E-02
0.581E+02 0.372E+02 0.791E+02 -.642E+02 -.405E+02 -.839E+02 0.600E+01 0.330E+01 0.467E+01 0.165E-03 -.852E-04 -.177E-02
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0.581E+02 0.372E+02 0.791E+02 -.642E+02 -.405E+02 -.839E+02 0.600E+01 0.330E+01 0.467E+01 0.165E-03 -.852E-04 -.177E-02
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0.196E+02 -.631E+02 0.782E+01 -.218E+02 0.710E+02 -.684E+01 0.214E+01 -.785E+01 -.960E+00 -.795E-04 -.259E-03 -.193E-02
-.128E+02 0.290E+02 0.193E+03 0.140E+02 -.349E+02 -.197E+03 -.111E+01 0.600E+01 0.438E+01 0.499E-03 -.374E-03 -.133E-02
0.196E+02 -.631E+02 0.782E+01 -.218E+02 0.710E+02 -.684E+01 0.214E+01 -.785E+01 -.960E+00 -.795E-04 -.259E-03 -.193E-02
-.128E+02 0.290E+02 0.193E+03 0.140E+02 -.349E+02 -.197E+03 -.111E+01 0.600E+01 0.438E+01 0.499E-03 -.374E-03 -.133E-02
-.715E+02 -.124E+02 0.666E+02 0.791E+02 0.129E+02 -.689E+02 -.762E+01 -.525E+00 0.236E+01 -.182E-03 0.152E-03 -.156E-02
0.132E+01 -.514E+01 0.157E+03 -.464E+01 0.569E+01 -.162E+03 0.330E+01 -.553E+00 0.463E+01 -.173E-03 0.214E-03 -.212E-02
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0.132E+01 -.514E+01 0.157E+03 -.464E+01 0.569E+01 -.162E+03 0.330E+01 -.553E+00 0.463E+01 -.173E-03 0.214E-03 -.212E-02
0.258E+02 0.233E+02 0.759E+02 -.277E+02 -.269E+02 -.791E+02 0.194E+01 0.360E+01 0.330E+01 -.134E-04 0.875E-04 -.133E-02
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0.258E+02 0.233E+02 0.759E+02 -.277E+02 -.269E+02 -.791E+02 0.194E+01 0.360E+01 0.330E+01 -.134E-04 0.875E-04 -.133E-02
-.598E+02 -.333E+02 0.114E+03 0.667E+02 0.372E+02 -.116E+03 -.686E+01 -.375E+01 0.193E+01 0.215E-05 0.259E-03 -.151E-02
0.149E+01 -.198E+02 -.453E+02 -.253E+01 0.241E+02 0.396E+02 0.109E+01 -.423E+01 0.561E+01 0.356E-03 0.194E-04 -.455E-03
0.199E+02 0.605E+02 -.142E+03 -.204E+02 -.676E+02 0.140E+03 0.533E+00 0.702E+01 0.294E+01 0.592E-05 -.218E-03 0.113E-02
0.149E+01 -.198E+02 -.453E+02 -.253E+01 0.241E+02 0.396E+02 0.109E+01 -.423E+01 0.561E+01 0.356E-03 0.194E-04 -.455E-03
0.199E+02 0.605E+02 -.142E+03 -.204E+02 -.676E+02 0.140E+03 0.533E+00 0.702E+01 0.294E+01 0.592E-05 -.218E-03 0.113E-02
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0.490E+02 0.159E+02 -.106E+03 -.552E+02 -.201E+02 0.104E+03 0.618E+01 0.413E+01 0.137E+01 -.761E-04 -.446E-04 0.212E-03
0.492E+02 -.158E+02 -.147E+03 -.555E+02 0.179E+02 0.144E+03 0.631E+01 -.207E+01 0.330E+01 0.176E-03 0.148E-03 0.119E-02
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0.492E+02 -.158E+02 -.147E+03 -.555E+02 0.179E+02 0.144E+03 0.631E+01 -.207E+01 0.330E+01 0.176E-03 0.148E-03 0.119E-02
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-.150E+02 0.672E+02 -.159E+03 0.152E+02 -.747E+02 0.158E+03 -.232E+00 0.755E+01 0.181E+01 0.711E-04 0.905E-04 0.132E-02
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-.150E+02 0.672E+02 -.159E+03 0.152E+02 -.747E+02 0.158E+03 -.232E+00 0.755E+01 0.181E+01 0.711E-04 0.905E-04 0.132E-02
0.390E+02 -.703E+02 -.193E+03 -.432E+02 0.776E+02 0.193E+03 0.419E+01 -.729E+01 0.204E-01 0.324E-03 -.204E-03 0.161E-02
0.395E+02 0.999E+01 -.333E+01 -.460E+02 -.115E+02 -.815E+00 0.665E+01 0.147E+01 0.412E+01 -.172E-04 -.862E-04 -.122E-02
0.390E+02 -.703E+02 -.193E+03 -.432E+02 0.776E+02 0.193E+03 0.419E+01 -.729E+01 0.204E-01 0.324E-03 -.204E-03 0.161E-02
0.395E+02 0.999E+01 -.333E+01 -.460E+02 -.115E+02 -.815E+00 0.665E+01 0.147E+01 0.412E+01 -.172E-04 -.863E-04 -.122E-02
0.312E+02 0.464E+02 -.247E+03 -.344E+02 -.514E+02 0.253E+03 0.316E+01 0.504E+01 -.596E+01 -.231E-03 0.316E-04 0.168E-02
-.332E+02 0.196E+02 -.669E+01 0.395E+02 -.221E+02 0.265E+01 -.631E+01 0.249E+01 0.398E+01 -.223E-04 -.121E-03 -.101E-02
0.312E+02 0.464E+02 -.247E+03 -.344E+02 -.514E+02 0.253E+03 0.316E+01 0.504E+01 -.596E+01 -.231E-03 0.316E-04 0.168E-02
-.332E+02 0.196E+02 -.669E+01 0.395E+02 -.221E+02 0.265E+01 -.631E+01 0.249E+01 0.398E+01 -.223E-04 -.121E-03 -.101E-02
-----------------------------------------------------------------------------------------------
-.141E+02 0.274E+02 0.173E+03 0.426E-12 -.711E-14 -.466E-11 0.141E+02 -.275E+02 -.173E+03 0.179E-01 0.148E-01 -.207E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09812 9.70770 15.15294 -0.008404 0.077150 0.003461
3.49289 4.75740 15.15294 -0.008404 0.077150 0.003461
6.83423 9.16615 21.20721 -0.100775 -0.006905 0.050517
3.22900 4.21586 21.20721 -0.100775 -0.006905 0.050517
3.18542 8.19481 19.00449 -0.066982 -0.202319 0.048235
4.02765 1.40630 12.82542 -0.055556 0.250314 -0.070017
6.79066 3.24452 19.00449 -0.066982 -0.202319 0.048235
0.42242 6.35659 12.82542 -0.055556 0.250314 -0.070017
0.81762 2.43384 18.82698 -0.038670 0.073289 0.021210
6.55209 7.15287 12.22585 0.089030 -0.180409 0.046731
4.42286 7.38413 18.82698 -0.038670 0.073289 0.021210
2.94685 2.20257 12.22585 0.089030 -0.180409 0.046731
3.19779 8.68550 20.50164 0.032414 0.048743 -0.063059
4.26307 0.10901 12.19287 0.000331 -0.049740 -0.039169
6.80303 3.73520 20.50164 0.032414 0.048743 -0.063059
0.65784 5.05930 12.19287 0.000331 -0.049740 -0.039169
3.14631 9.38283 18.18303 -0.015216 0.018843 0.020845
3.63226 1.09917 14.29773 0.018135 -0.010274 0.031678
6.75155 4.43253 18.18303 -0.015216 0.018843 0.020845
0.02702 6.04947 14.29773 0.018135 -0.010274 0.031678
2.00448 7.30811 18.84522 0.103135 0.105680 -0.007195
5.29026 2.23397 12.86504 -0.102651 -0.092665 0.028925
5.60972 2.35782 18.84522 0.103135 0.105680 -0.007195
1.68503 7.18427 12.86504 -0.102651 -0.092665 0.028925
1.19890 0.61454 16.60919 -0.007044 -0.006400 0.011623
5.59358 8.70745 14.06562 0.059758 -0.023803 -0.002081
4.80414 5.56484 16.60919 -0.007044 -0.006400 0.011623
1.98835 3.75716 14.06562 0.059758 -0.023803 -0.002081
1.88937 4.97892 16.56549 -0.016063 -0.025104 -0.023333
4.95614 4.67910 13.82644 -0.048769 -0.045427 -0.028661
5.49461 0.02863 16.56549 -0.016063 -0.025104 -0.023333
1.35090 9.62939 13.82644 -0.048769 -0.045427 -0.028661
0.64896 7.81862 15.96296 -0.009617 -0.010208 -0.041985
6.84768 1.90143 14.80524 -0.000072 -0.028437 0.041884
4.25419 2.86833 15.96296 -0.009617 -0.010208 -0.041985
3.24244 6.85173 14.80524 -0.000072 -0.028437 0.041884
1.17063 0.59668 20.69983 -0.048805 -0.003474 0.090169
1.11613 7.85172 21.95431 -0.026430 -0.003203 0.033697
4.77586 5.54698 20.69983 -0.048805 -0.003474 0.090169
4.72137 2.90142 21.95431 -0.026430 -0.003203 0.033697
1.64054 5.51054 20.65222 -0.017742 0.036234 -0.051606
1.71766 2.95662 21.98153 -0.035517 0.012164 -0.048284
5.24578 0.56024 20.65222 -0.017742 0.036234 -0.051606
5.32290 7.90692 21.98153 -0.035517 0.012164 -0.048284
3.14182 5.27212 23.08154 0.051203 -0.165058 0.040338
3.23728 3.40733 19.37895 -0.032197 -0.000625 -0.024284
6.74705 0.32182 23.08154 0.051203 -0.165058 0.040338
6.84252 8.35763 19.37895 -0.032197 -0.000625 -0.024284
1.00866 1.41301 17.13035 -0.002439 0.010264 -0.014841
5.99443 8.04553 13.39899 0.033150 -0.023930 -0.044116
4.61390 6.36330 17.13035 -0.002439 0.010264 -0.014841
2.38919 3.09523 13.39899 0.033150 -0.023930 -0.044116
1.90948 0.13501 17.07986 -0.019711 0.002050 -0.010526
5.04143 9.25011 13.40615 0.047158 -0.030169 0.045053
5.51471 5.08530 17.07986 -0.019711 0.002050 -0.010526
1.43619 4.29982 13.40615 0.047158 -0.030169 0.045053
1.16981 4.60465 16.01671 -0.054238 0.027144 -0.072592
5.80462 5.17829 13.96705 0.030507 -0.007820 0.004177
4.77504 9.55494 16.01671 -0.054238 0.027144 -0.072592
2.19939 0.22800 13.96705 0.030507 -0.007820 0.004177
1.62117 5.91655 16.66862 0.004590 0.019430 -0.005963
5.12052 3.87819 13.25592 0.029242 0.034411 0.030304
5.22641 0.96626 16.66862 0.004590 0.019430 -0.005963
1.51529 8.82848 13.25592 0.029242 0.034411 0.030304
1.58671 7.88023 15.66741 -0.030201 0.012860 0.025518
6.24605 2.00940 13.96399 -0.032804 -0.004325 -0.000689
5.19194 2.92993 15.66741 -0.030201 0.012860 0.025518
2.64081 6.95970 13.96399 -0.032804 -0.004325 -0.000689
0.29790 7.09683 15.27836 0.009603 0.060160 0.061777
0.47336 2.35864 14.56093 0.057149 0.037974 0.007750
3.90313 2.14653 15.27836 0.009603 0.060160 0.061777
4.07860 7.30894 14.56093 0.057149 0.037974 0.007750
1.02555 1.19264 19.89979 0.034749 0.022354 -0.066054
1.05471 6.94144 21.55899 -0.013216 -0.019603 0.007167
4.63078 6.14293 19.89979 0.034749 0.022354 -0.066054
4.65995 1.99115 21.55899 -0.013216 -0.019603 0.007167
1.98057 0.05239 20.51570 0.088036 -0.021169 -0.088458
1.96220 8.16870 21.52373 0.000694 0.006166 -0.014818
5.58580 5.00269 20.51570 0.088036 -0.021169 -0.088458
5.56744 3.21840 21.52373 0.000694 0.006166 -0.014818
0.82988 4.96711 20.46046 -0.013554 -0.023484 0.011036
0.86990 3.22642 21.52543 0.076264 0.034391 0.043543
4.43511 0.01682 20.46046 -0.013554 -0.023484 0.011036
4.47514 8.17672 21.52543 0.076264 0.034391 0.043543
1.80002 6.09576 19.83447 0.018468 -0.015442 0.017863
1.74363 1.99643 21.73696 0.026974 0.039967 0.024193
5.40525 1.14546 19.83447 0.018468 -0.015442 0.017863
5.34887 6.94673 21.73696 0.026974 0.039967 0.024193
2.63743 6.10513 23.09401 -0.061058 0.059861 -0.018730
2.41794 3.21805 18.86352 0.064109 -0.010983 0.009011
6.24267 1.15483 23.09401 -0.061058 0.059861 -0.018730
6.02318 8.16835 18.86352 0.064109 -0.010983 0.009011
6.36103 9.65857 23.77516 0.002381 0.023287 0.012156
0.42147 8.03980 18.87615 -0.019350 -0.001759 -0.032400
2.75579 4.70828 23.77516 0.002381 0.023287 0.012156
4.02671 3.08950 18.87615 -0.019350 -0.001759 -0.032400
-----------------------------------------------------------------------------------
total drift: -0.004153 -0.003271 0.000278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0455435761 eV
energy without entropy= -505.0455435761 energy(sigma->0) = -505.04554358
d Force = 0.3496100E-02[ 0.488E-04, 0.694E-02] d Energy = 0.3474987E-02 0.211E-04
d Force =-0.3225838E+01[-0.323E+01,-0.322E+01] d Ewald =-0.3225840E+01 0.220E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5819204E-02 (-0.6254692E-01)
number of electron 320.0000019 magnetization
augmentation part 24.2835052 magnetization
free energy = -0.499646178571E+03 energy without entropy= -0.499646178571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1262267E-02 (-0.1443067E-02)
number of electron 320.0000019 magnetization
augmentation part 24.2837137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
1.0686
free energy = -0.499647440839E+03 energy without entropy= -0.499647440839E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1287627E-03 (-0.3009949E-04)
number of electron 320.0000019 magnetization
augmentation part 24.2840058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
1.0186 1.6933
free energy = -0.499647312076E+03 energy without entropy= -0.499647312076E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3168415E-04 (-0.1613185E-04)
number of electron 320.0000019 magnetization
augmentation part 24.2839905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
1.9714 1.0408 1.0408
free energy = -0.499647280392E+03 energy without entropy= -0.499647280392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2113615E-05 (-0.2560200E-05)
number of electron 320.0000019 magnetization
augmentation part 24.2839905 magnetization
free energy = -0.499647278278E+03 energy without entropy= -0.499647278278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6094 2 -41.6094 3 -44.5719 4 -44.5719 5-100.0156
6 -96.3899 7-100.0156 8 -96.3899 9 -79.7698 10 -75.8913
11 -79.7698 12 -75.8913 13 -80.1129 14 -75.8903 15 -80.1129
16 -75.8903 17 -79.3631 18 -76.3515 19 -79.3631 20 -76.3515
21 -79.7022 22 -76.2490 23 -79.7022 24 -76.2490 25 -78.3968
26 -76.9304 27 -78.3968 28 -76.9304 29 -78.5124 30 -76.7798
31 -78.5124 32 -76.7798 33 -77.4367 34 -77.3042 35 -77.4367
36 -77.3042 37 -80.7203 38 -80.6204 39 -80.7203 40 -80.6204
41 -80.6452 42 -80.5222 43 -80.6452 44 -80.5222 45 -81.4508
46 -79.8244 47 -81.4508 48 -79.8244 49 -42.3834 50 -39.7665
51 -42.3834 52 -39.7665 53 -42.1499 54 -39.8427 55 -42.1499
56 -39.8427 57 -42.1581 58 -40.1238 59 -42.1581 60 -40.1238
61 -42.1777 62 -40.0204 63 -42.1777 64 -40.0204 65 -41.3842
66 -39.7962 67 -41.3842 68 -39.7962 69 -39.8524 70 -41.0101
71 -39.8524 72 -41.0101 73 -43.6643 74 -44.0964 75 -43.6643
76 -44.0964 77 -44.1322 78 -43.9792 79 -44.1322 80 -43.9792
81 -44.0609 82 -43.9353 83 -44.0609 84 -43.9353 85 -43.4265
86 -44.0297 87 -43.4265 88 -44.0297 89 -45.2363 90 -43.2221
91 -45.2363 92 -43.2221 93 -45.2686 94 -43.1401 95 -45.2686
96 -43.1401
E-fermi : -2.0108 XC(G=0): -4.2119 alpha+bet : -3.1374
Fermi energy: -2.0107853632
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4465 2.00000
2 -28.4281 2.00000
3 -26.1621 2.00000
4 -26.1478 2.00000
5 -25.6451 2.00000
6 -25.5543 2.00000
7 -25.4647 2.00000
8 -25.3834 2.00000
9 -25.3538 2.00000
10 -25.1198 2.00000
11 -25.0149 2.00000
12 -24.9594 2.00000
13 -24.8465 2.00000
14 -24.8221 2.00000
15 -24.5462 2.00000
16 -24.5417 2.00000
17 -24.3112 2.00000
18 -24.2987 2.00000
19 -24.2679 2.00000
20 -24.2438 2.00000
21 -24.0544 2.00000
22 -23.9594 2.00000
23 -23.2713 2.00000
24 -23.2526 2.00000
25 -23.1253 2.00000
26 -23.1215 2.00000
27 -22.1210 2.00000
28 -22.1167 2.00000
29 -21.8652 2.00000
30 -21.8623 2.00000
31 -21.6329 2.00000
32 -21.4846 2.00000
33 -21.4647 2.00000
34 -21.3633 2.00000
35 -20.7991 2.00000
36 -20.6178 2.00000
37 -20.5977 2.00000
38 -20.5275 2.00000
39 -20.4118 2.00000
40 -20.3766 2.00000
41 -14.7662 2.00000
42 -14.3982 2.00000
43 -13.9858 2.00000
44 -13.9442 2.00000
45 -13.7898 2.00000
46 -13.6773 2.00000
47 -13.4335 2.00000
48 -13.1002 2.00000
49 -12.8564 2.00000
50 -12.7719 2.00000
51 -12.7458 2.00000
52 -12.7412 2.00000
53 -12.5355 2.00000
54 -12.5028 2.00000
55 -11.9246 2.00000
56 -11.7562 2.00000
57 -11.7370 2.00000
58 -11.5749 2.00000
59 -11.5398 2.00000
60 -11.1788 2.00000
61 -11.1350 2.00000
62 -11.1287 2.00000
63 -11.0860 2.00000
64 -10.9343 2.00000
65 -10.8909 2.00000
66 -10.8713 2.00000
67 -10.6758 2.00000
68 -10.5982 2.00000
69 -10.4940 2.00000
70 -10.4459 2.00000
71 -10.3041 2.00000
72 -10.2281 2.00000
73 -10.1347 2.00000
74 -10.1104 2.00000
75 -10.0971 2.00000
76 -9.9413 2.00000
77 -9.9241 2.00000
78 -9.7769 2.00000
79 -9.6877 2.00000
80 -9.6809 2.00000
81 -9.6557 2.00000
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83 -9.4200 2.00000
84 -9.2557 2.00000
85 -9.0442 2.00000
86 -8.8174 2.00000
87 -8.7742 2.00000
88 -8.5701 2.00000
89 -8.4533 2.00000
90 -8.4240 2.00000
91 -8.3796 2.00000
92 -8.3600 2.00000
93 -8.2972 2.00000
94 -8.2784 2.00000
95 -8.2344 2.00000
96 -8.1986 2.00000
97 -8.1894 2.00000
98 -8.0824 2.00000
99 -7.9786 2.00000
100 -7.9255 2.00000
101 -7.8915 2.00000
102 -7.8528 2.00000
103 -7.8337 2.00000
104 -7.8139 2.00000
105 -7.7813 2.00000
106 -7.7561 2.00000
107 -7.6807 2.00000
108 -7.6742 2.00000
109 -7.6480 2.00000
110 -7.6042 2.00000
111 -7.4837 2.00000
112 -7.4631 2.00000
113 -7.4225 2.00000
114 -7.4170 2.00000
115 -7.3094 2.00000
116 -7.1954 2.00000
117 -7.0412 2.00000
118 -6.8952 2.00000
119 -6.8655 2.00000
120 -6.7483 2.00000
121 -6.6567 2.00000
122 -6.6315 2.00000
123 -6.6246 2.00000
124 -6.5624 2.00000
125 -6.3840 2.00000
126 -6.3274 2.00000
127 -6.2032 2.00000
128 -6.1965 2.00000
129 -6.1738 2.00000
130 -6.1262 2.00000
131 -5.9835 2.00000
132 -5.9258 2.00000
133 -5.4420 2.00000
134 -5.3665 2.00000
135 -5.2457 2.00000
136 -5.1593 2.00000
137 -5.1325 2.00000
138 -5.0340 2.00000
139 -4.9536 2.00000
140 -4.7122 2.00000
141 -4.6327 2.00000
142 -4.5969 2.00000
143 -4.4617 2.00000
144 -4.4352 2.00000
145 -4.3427 2.00000
146 -4.3338 2.00000
147 -4.1421 2.00000
148 -4.1351 2.00000
149 -4.1100 2.00000
150 -4.0681 2.00000
151 -3.9873 2.00000
152 -3.9770 2.00000
153 -3.6600 2.00000
154 -3.5721 2.00000
155 -2.6826 2.00000
156 -2.6504 2.00000
157 -2.5692 2.00000
158 -2.4542 2.00000
159 -2.3229 2.00000
160 -2.3091 2.00000
161 -1.3059 0.00000
162 -0.0199 0.00000
163 0.1720 0.00000
164 0.6027 0.00000
165 1.1546 0.00000
166 1.3932 0.00000
167 1.8319 0.00000
168 1.9376 0.00000
169 2.0504 0.00000
170 2.1206 0.00000
171 2.1888 0.00000
172 2.3750 0.00000
173 2.5346 0.00000
174 2.5524 0.00000
175 2.7270 0.00000
176 2.8749 0.00000
177 2.9443 0.00000
178 2.9872 0.00000
179 3.0264 0.00000
180 3.1013 0.00000
181 3.1419 0.00000
182 3.2775 0.00000
183 3.3694 0.00000
184 3.4067 0.00000
185 3.4960 0.00000
186 3.5681 0.00000
187 3.7111 0.00000
188 3.7583 0.00000
189 3.7975 0.00000
190 3.8516 0.00000
191 3.9622 0.00000
192 4.0672 0.00000
193 4.1372 0.00000
194 4.1700 0.00000
195 4.2727 0.00000
196 4.2888 0.00000
197 4.3007 0.00000
198 4.5108 0.00000
199 4.5200 0.00000
200 4.6714 0.00000
201 4.8483 0.00000
202 5.0742 0.00000
203 5.0939 0.00000
204 5.1455 0.00000
205 5.1683 0.00000
206 5.2117 0.00000
207 5.2923 0.00000
208 5.3110 0.00000
209 5.4530 0.00000
210 5.4805 0.00000
211 5.4854 0.00000
212 5.5252 0.00000
213 5.5513 0.00000
214 5.6367 0.00000
215 5.6550 0.00000
216 5.6999 0.00000
217 5.7528 0.00000
218 5.7919 0.00000
219 5.8480 0.00000
220 5.8667 0.00000
221 5.8723 0.00000
222 5.9607 0.00000
223 6.0403 0.00000
224 6.0721 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4398 2.00000
2 -28.4306 2.00000
3 -26.1577 2.00000
4 -26.1506 2.00000
5 -25.6287 2.00000
6 -25.5860 2.00000
7 -25.4402 2.00000
8 -25.4015 2.00000
9 -25.3060 2.00000
10 -25.1904 2.00000
11 -25.0051 2.00000
12 -24.9780 2.00000
13 -24.8397 2.00000
14 -24.8275 2.00000
15 -24.5934 2.00000
16 -24.5850 2.00000
17 -24.3792 2.00000
18 -24.3636 2.00000
19 -24.1353 2.00000
20 -24.1083 2.00000
21 -24.0365 2.00000
22 -23.9657 2.00000
23 -23.2679 2.00000
24 -23.2584 2.00000
25 -23.1243 2.00000
26 -23.1223 2.00000
27 -22.1156 2.00000
28 -22.1140 2.00000
29 -21.8969 2.00000
30 -21.8924 2.00000
31 -21.5913 2.00000
32 -21.5071 2.00000
33 -21.4263 2.00000
34 -21.3681 2.00000
35 -20.7447 2.00000
36 -20.6518 2.00000
37 -20.5851 2.00000
38 -20.5509 2.00000
39 -20.4071 2.00000
40 -20.3907 2.00000
41 -14.7390 2.00000
42 -14.5725 2.00000
43 -13.9760 2.00000
44 -13.9535 2.00000
45 -13.7920 2.00000
46 -13.7251 2.00000
47 -13.2971 2.00000
48 -13.1778 2.00000
49 -13.0226 2.00000
50 -13.0189 2.00000
51 -12.7119 2.00000
52 -12.6890 2.00000
53 -12.4662 2.00000
54 -12.4150 2.00000
55 -11.8584 2.00000
56 -11.8353 2.00000
57 -11.5238 2.00000
58 -11.4474 2.00000
59 -11.4420 2.00000
60 -11.2111 2.00000
61 -11.1392 2.00000
62 -11.1198 2.00000
63 -11.0349 2.00000
64 -10.9698 2.00000
65 -10.8804 2.00000
66 -10.8754 2.00000
67 -10.6963 2.00000
68 -10.5692 2.00000
69 -10.4590 2.00000
70 -10.4218 2.00000
71 -10.2168 2.00000
72 -10.1687 2.00000
73 -10.1091 2.00000
74 -10.0882 2.00000
75 -10.0348 2.00000
76 -9.9868 2.00000
77 -9.9817 2.00000
78 -9.8812 2.00000
79 -9.7358 2.00000
80 -9.6599 2.00000
81 -9.6317 2.00000
82 -9.5279 2.00000
83 -9.3738 2.00000
84 -9.3010 2.00000
85 -9.0274 2.00000
86 -8.8949 2.00000
87 -8.7344 2.00000
88 -8.6099 2.00000
89 -8.5127 2.00000
90 -8.4668 2.00000
91 -8.3407 2.00000
92 -8.2984 2.00000
93 -8.2642 2.00000
94 -8.2321 2.00000
95 -8.1927 2.00000
96 -8.1901 2.00000
97 -8.1260 2.00000
98 -8.0484 2.00000
99 -8.0310 2.00000
100 -7.9905 2.00000
101 -7.9465 2.00000
102 -7.9255 2.00000
103 -7.9110 2.00000
104 -7.8896 2.00000
105 -7.7832 2.00000
106 -7.7273 2.00000
107 -7.6991 2.00000
108 -7.6441 2.00000
109 -7.6083 2.00000
110 -7.5789 2.00000
111 -7.4768 2.00000
112 -7.4700 2.00000
113 -7.4512 2.00000
114 -7.4387 2.00000
115 -7.3955 2.00000
116 -7.3527 2.00000
117 -6.9509 2.00000
118 -6.9318 2.00000
119 -6.8043 2.00000
120 -6.7203 2.00000
121 -6.6655 2.00000
122 -6.6451 2.00000
123 -6.5659 2.00000
124 -6.5294 2.00000
125 -6.3724 2.00000
126 -6.3398 2.00000
127 -6.2613 2.00000
128 -6.2459 2.00000
129 -6.1504 2.00000
130 -6.1263 2.00000
131 -6.0428 2.00000
132 -6.0224 2.00000
133 -5.4547 2.00000
134 -5.4090 2.00000
135 -5.2322 2.00000
136 -5.1726 2.00000
137 -5.0652 2.00000
138 -5.0217 2.00000
139 -4.8921 2.00000
140 -4.7821 2.00000
141 -4.6305 2.00000
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143 -4.4704 2.00000
144 -4.4618 2.00000
145 -4.3643 2.00000
146 -4.3638 2.00000
147 -4.1733 2.00000
148 -4.1601 2.00000
149 -4.0762 2.00000
150 -4.0145 2.00000
151 -3.9934 2.00000
152 -3.9721 2.00000
153 -3.6326 2.00000
154 -3.5864 2.00000
155 -2.6678 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288606
Edisp (eV): -5.40487
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81109.20815 81598.77965-88193.28988 -431.77196 231.33502 450.56842
Hartree 85898.04171 86246.86247-80378.78443 -262.90295 101.25565 259.44963
E(xc) -1471.20773 -1470.42148 -1473.77071 -0.72894 0.67126 1.42359
Local ************************164210.11990 670.88287 -295.28806 -674.69689
n-local -842.49989 -834.81356 -858.73621 -2.74913 -2.73562 1.36026
augment 207.94306 207.95413 219.70888 1.44533 -2.49348 -2.12155
Kinetic 6083.67981 6070.94909 6265.48543 24.03207 -31.97246 -36.64924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85465 -6.83166 -5.97969 0.15692 -0.08429 0.00507
-------------------------------------------------------------------------------------
Total 4.68366 1.87682 -2.50806 -1.63579 0.68802 -0.66071
in kB 4.04294 1.62008 -2.16496 -1.41202 0.59390 -0.57033
external pressure = 1.17 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.148E+02 0.281E+02 0.173E+03 -.107E-12 0.455E-12 -.474E-12 0.148E+02 -.281E+02 -.173E+03 0.996E-02 -.113E-02 -.147E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09702 9.71011 15.15311 0.002924 0.059099 0.001164
3.49178 4.75981 15.15311 0.002924 0.059099 0.001164
6.83073 9.16619 21.20912 -0.060277 -0.007383 0.022693
3.22549 4.21589 21.20912 -0.060277 -0.007383 0.022693
3.18540 8.19303 19.00437 -0.065539 -0.072666 0.045125
4.02764 1.40702 12.82541 -0.056157 0.107392 -0.009514
6.79063 3.24273 19.00437 -0.065539 -0.072666 0.045125
0.42240 6.35731 12.82541 -0.056157 0.107392 -0.009514
0.81823 2.43429 18.82788 -0.035900 0.044945 0.011223
6.55145 7.14877 12.22454 0.055183 -0.127519 0.025172
4.42347 7.38459 18.82788 -0.035900 0.044945 0.011223
2.94621 2.19847 12.22454 0.055183 -0.127519 0.025172
3.19846 8.68711 20.50141 0.023493 0.018754 -0.064661
4.26355 0.10788 12.19453 0.001605 -0.020020 -0.025043
6.80370 3.73681 20.50141 0.023493 0.018754 -0.064661
0.65832 5.05818 12.19453 0.001605 -0.020020 -0.025043
3.14588 9.38287 18.18398 -0.012456 -0.020629 0.026251
3.63166 1.09978 14.29954 0.026360 0.002145 -0.015435
6.75111 4.43258 18.18398 -0.012456 -0.020629 0.026251
0.02642 6.05007 14.29954 0.026360 0.002145 -0.015435
2.00373 7.30858 18.84444 0.104906 0.073689 0.000113
5.28961 2.23294 12.86605 -0.074424 -0.057969 0.019308
5.60896 2.35828 18.84444 0.104906 0.073689 0.000113
1.68437 7.18323 12.86605 -0.074424 -0.057969 0.019308
1.19847 0.61440 16.60953 -0.015299 0.001057 0.008348
5.59505 8.70726 14.06441 0.057795 -0.027048 -0.013941
4.80370 5.56470 16.60953 -0.015299 0.001057 0.008348
1.98981 3.75697 14.06441 0.057795 -0.027048 -0.013941
1.88847 4.97848 16.56426 -0.028370 -0.009010 -0.027891
4.95557 4.67859 13.82656 -0.028830 -0.021004 -0.018638
5.49371 0.02818 16.56426 -0.028370 -0.009010 -0.027891
1.35034 9.62889 13.82656 -0.028830 -0.021004 -0.018638
0.64864 7.81998 15.96371 -0.026693 -0.015791 -0.036450
6.84858 1.90151 14.80541 0.015423 -0.004050 0.016282
4.25387 2.86969 15.96371 -0.026693 -0.015791 -0.036450
3.24335 6.85181 14.80541 0.015423 -0.004050 0.016282
1.17069 0.59680 20.70064 -0.024152 -0.008411 0.060883
1.11615 7.85156 21.95463 -0.029280 -0.014206 0.028579
4.77592 5.54709 20.70064 -0.024152 -0.008411 0.060883
4.72139 2.90127 21.95463 -0.029280 -0.014206 0.028579
1.64021 5.51108 20.65170 -0.029075 0.021130 -0.042957
1.71787 2.95722 21.98064 -0.007141 0.018049 -0.015007
5.24544 0.56079 20.65170 -0.029075 0.021130 -0.042957
5.32310 7.90752 21.98064 -0.007141 0.018049 -0.015007
3.14283 5.27087 23.08099 -0.001958 -0.112563 0.069677
3.23747 3.40737 19.37879 -0.024420 0.003120 -0.014350
6.74807 0.32057 23.08099 -0.001958 -0.112563 0.069677
6.84271 8.35767 19.37879 -0.024420 0.003120 -0.014350
1.00857 1.41360 17.12975 0.002869 0.005908 -0.015107
5.99503 8.04480 13.39828 0.034190 -0.022408 -0.033404
4.61380 6.36389 17.12975 0.002869 0.005908 -0.015107
2.38979 3.09450 13.39828 0.034190 -0.022408 -0.033404
1.90902 0.13475 17.07992 -0.014790 -0.000109 -0.003931
5.04364 9.24935 13.40316 0.039172 -0.020964 0.049346
5.51425 5.08504 17.07992 -0.014790 -0.000109 -0.003931
1.43840 4.29906 13.40316 0.039172 -0.020964 0.049346
1.16849 4.60604 16.01429 -0.047656 0.032770 -0.065735
5.80474 5.17740 13.96739 0.018717 -0.006488 0.007570
4.77373 9.55633 16.01429 -0.047656 0.032770 -0.065735
2.19950 0.22711 13.96739 0.018717 -0.006488 0.007570
1.62134 5.91669 16.66868 0.006347 0.001231 -0.007190
5.12157 3.87850 13.25666 0.023014 0.019691 0.019819
5.22657 0.96639 16.66868 0.006347 0.001231 -0.007190
1.51633 8.82879 13.25666 0.023014 0.019691 0.019819
1.58597 7.88095 15.66837 -0.013528 0.018398 0.021237
6.24536 2.00940 13.96442 -0.013446 -0.003702 0.017052
5.19120 2.93065 15.66837 -0.013528 0.018398 0.021237
2.64013 6.95969 13.96442 -0.013446 -0.003702 0.017052
0.29757 7.09749 15.27948 0.007268 0.061787 0.060143
0.47467 2.35991 14.56101 0.021789 0.019311 0.012965
3.90280 2.14719 15.27948 0.007268 0.061787 0.060143
4.07990 7.31021 14.56101 0.021789 0.019311 0.012965
1.02691 1.19231 19.89957 0.025479 0.015693 -0.045066
1.05422 6.94097 21.55918 -0.008830 -0.003351 0.010112
4.63215 6.14260 19.89957 0.025479 0.015693 -0.045066
4.65945 1.99067 21.55918 -0.008830 -0.003351 0.010112
1.98139 0.05300 20.51427 0.062656 -0.017946 -0.070690
1.96211 8.16884 21.52380 -0.004308 0.006359 -0.015227
5.58662 5.00329 20.51427 0.062656 -0.017946 -0.070690
5.56735 3.21854 21.52380 -0.004308 0.006359 -0.015227
0.82937 4.96637 20.46065 -0.001547 -0.008262 0.005110
0.87073 3.22761 21.52584 0.039981 0.033581 0.023712
4.43460 0.01607 20.46065 -0.001547 -0.008262 0.005110
4.47596 8.17791 21.52584 0.039981 0.033581 0.023712
1.80069 6.09603 19.83409 0.008560 -0.019490 0.015073
1.74422 1.99695 21.73809 0.020469 0.024843 0.013024
5.40593 1.14573 19.83409 0.008560 -0.019490 0.015073
5.34946 6.94724 21.73809 0.020469 0.024843 0.013024
2.63655 6.10432 23.09427 -0.024206 0.012413 -0.027693
2.41901 3.21762 18.86299 0.047940 -0.008756 0.005207
6.24179 1.15403 23.09427 -0.024206 0.012413 -0.027693
6.02424 8.16792 18.86299 0.047940 -0.008756 0.005207
6.36106 9.65818 23.77536 0.015460 0.025263 -0.000469
0.42092 8.03947 18.87530 -0.013319 0.003110 -0.026790
2.75582 4.70789 23.77536 0.015460 0.025263 -0.000469
4.02615 3.08917 18.87530 -0.013319 0.003110 -0.026790
-----------------------------------------------------------------------------------
total drift: -0.005391 -0.004125 0.003891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0521437876 eV
energy without entropy= -505.0521437876 energy(sigma->0) = -505.05214379
d Force = 0.6628129E-02[ 0.509E-02, 0.816E-02] d Energy = 0.6600212E-02 0.279E-04
d Force =-0.3609655E+01[-0.360E+01,-0.362E+01] d Ewald =-0.3609658E+01 0.391E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006600 1 .order -0.006628 -0.008165 -0.005091
(g-gl).g = 0.380E-01 g.g = 0.387E-01 gl.gl = 0.410E-01
g(Force) = 0.387E-01 g(Stress)= 0.000E+00 ortho = 0.169E-03
gamma = 0.92650
trial = 0.21036
opt step = 0.55886 (harmonic = 0.55886) maximal distance =0.00640411
next E = -505.056389 (d E = -0.01085)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1674465E-02 (-0.1715519E+00)
number of electron 320.0000016 magnetization
augmentation part 24.2807824 magnetization
free energy = -0.499648954856E+03 energy without entropy= -0.499648954856E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3441942E-02 (-0.3947671E-02)
number of electron 320.0000016 magnetization
augmentation part 24.2812419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
1.0731
free energy = -0.499652396798E+03 energy without entropy= -0.499652396798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.3559939E-03 (-0.8470169E-04)
number of electron 320.0000016 magnetization
augmentation part 24.2815838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
1.0161 1.6958
free energy = -0.499652040804E+03 energy without entropy= -0.499652040804E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8801057E-04 (-0.4164729E-04)
number of electron 320.0000016 magnetization
augmentation part 24.2815498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
1.9745 1.0450 1.0450
free energy = -0.499651952794E+03 energy without entropy= -0.499651952794E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5628746E-05 (-0.6315278E-05)
number of electron 320.0000016 magnetization
augmentation part 24.2815498 magnetization
free energy = -0.499651947165E+03 energy without entropy= -0.499651947165E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6004 2 -41.6004 3 -44.5636 4 -44.5636 5-100.0040
6 -96.3923 7-100.0040 8 -96.3923 9 -79.7737 10 -75.9132
11 -79.7737 12 -75.9132 13 -80.0899 14 -75.8771 15 -80.0899
16 -75.8771 17 -79.3283 18 -76.3304 19 -79.3283 20 -76.3304
21 -79.7103 22 -76.2734 23 -79.7103 24 -76.2734 25 -78.3886
26 -76.9247 27 -78.3886 28 -76.9247 29 -78.5063 30 -76.7786
31 -78.5063 32 -76.7786 33 -77.4214 34 -77.3038 35 -77.4214
36 -77.3038 37 -80.6947 38 -80.6043 39 -80.6947 40 -80.6043
41 -80.6354 42 -80.5307 43 -80.6354 44 -80.5307 45 -81.4567
46 -79.8121 47 -81.4567 48 -79.8121 49 -42.3772 50 -39.7778
51 -42.3772 52 -39.7778 53 -42.1398 54 -39.8210 55 -42.1398
56 -39.8210 57 -42.1441 58 -40.1095 59 -42.1441 60 -40.1095
61 -42.1653 62 -40.0390 63 -42.1653 64 -40.0390 65 -41.3831
66 -39.7942 67 -41.3831 68 -39.7942 69 -39.8319 70 -40.9915
71 -39.8319 72 -40.9915 73 -43.6406 74 -44.0754 75 -43.6406
76 -44.0754 77 -44.0902 78 -43.9592 79 -44.0902 80 -43.9592
81 -44.0330 82 -43.9542 83 -44.0330 84 -43.9542 85 -43.4222
86 -44.0390 87 -43.4222 88 -44.0390 89 -45.2123 90 -43.2207
91 -45.2123 92 -43.2207 93 -45.2651 94 -43.1315 95 -45.2651
96 -43.1315
E-fermi : -2.0060 XC(G=0): -4.2138 alpha+bet : -3.1374
Fermi energy: -2.0059827025
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -26.1576 2.00000
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158 -2.4523 2.00000
159 -2.3308 2.00000
160 -2.3172 2.00000
161 -1.3079 0.00000
162 -0.0305 0.00000
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164 0.6024 0.00000
165 1.1566 0.00000
166 1.3916 0.00000
167 1.8346 0.00000
168 1.9312 0.00000
169 2.0539 0.00000
170 2.1254 0.00000
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194 4.1807 0.00000
195 4.2698 0.00000
196 4.2930 0.00000
197 4.3062 0.00000
198 4.5112 0.00000
199 4.5145 0.00000
200 4.6747 0.00000
201 4.8473 0.00000
202 5.0692 0.00000
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204 5.1386 0.00000
205 5.1698 0.00000
206 5.2102 0.00000
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208 5.3083 0.00000
209 5.4547 0.00000
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213 5.5547 0.00000
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222 5.9588 0.00000
223 6.0390 0.00000
224 6.0782 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -26.1534 2.00000
4 -26.1463 2.00000
5 -25.6137 2.00000
6 -25.5701 2.00000
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21 -24.0050 2.00000
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45 -13.7743 2.00000
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51 -12.7079 2.00000
52 -12.6859 2.00000
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54 -12.4083 2.00000
55 -11.8509 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288576
Edisp (eV): -5.40430
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81124.02189 81603.09913-88206.47268 -431.33020 233.59360 456.93498
Hartree 85909.15650 86255.93507-80390.37509 -263.27061 102.25301 262.29808
E(xc) -1471.15857 -1470.39287 -1473.74161 -0.72501 0.67252 1.43458
Local ************************164234.48453 670.93292 -298.21660 -683.75993
n-local -842.03856 -834.77225 -858.85984 -2.72281 -2.74142 1.53092
augment 207.91477 207.96553 219.68555 1.43556 -2.51647 -2.11995
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85485 -6.83169 -5.98196 0.16124 -0.08721 0.00657
-------------------------------------------------------------------------------------
Total 4.78000 1.75233 -2.86278 -1.70496 0.61162 -0.52884
in kB 4.12610 1.51261 -2.47115 -1.47172 0.52795 -0.45650
external pressure = 1.06 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.390E+02 -.698E+02 -.193E+03 -.431E+02 0.769E+02 0.194E+03 0.417E+01 -.718E+01 -.811E-03 0.157E-03 -.541E-03 0.270E-02
0.396E+02 0.101E+02 -.304E+01 -.462E+02 -.116E+02 -.115E+01 0.667E+01 0.149E+01 0.416E+01 -.106E-03 0.781E-04 -.127E-03
0.390E+02 -.698E+02 -.193E+03 -.431E+02 0.769E+02 0.194E+03 0.417E+01 -.718E+01 -.811E-03 0.157E-03 -.541E-03 0.270E-02
0.396E+02 0.101E+02 -.304E+01 -.462E+02 -.116E+02 -.115E+01 0.667E+01 0.149E+01 0.416E+01 -.106E-03 0.781E-04 -.127E-03
0.313E+02 0.460E+02 -.247E+03 -.345E+02 -.510E+02 0.253E+03 0.316E+01 0.499E+01 -.595E+01 -.183E-03 0.156E-03 0.191E-02
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0.313E+02 0.460E+02 -.247E+03 -.345E+02 -.510E+02 0.253E+03 0.316E+01 0.499E+01 -.595E+01 -.183E-03 0.156E-03 0.191E-02
-.331E+02 0.197E+02 -.649E+01 0.394E+02 -.222E+02 0.244E+01 -.630E+01 0.250E+01 0.400E+01 -.275E-03 -.151E-03 -.164E-03
-----------------------------------------------------------------------------------------------
-.159E+02 0.292E+02 0.173E+03 -.888E-12 -.195E-12 -.135E-11 0.159E+02 -.292E+02 -.173E+03 0.119E-01 -.420E-02 -.175E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09519 9.71410 15.15340 0.021516 0.028934 -0.003412
3.48996 4.76381 15.15340 0.021516 0.028934 -0.003412
6.82492 9.16624 21.21230 0.007025 -0.007789 -0.023440
3.21968 4.21594 21.21230 0.007025 -0.007789 -0.023440
3.18536 8.19007 19.00418 -0.062871 0.143354 0.038451
4.02762 1.40822 12.82539 -0.056335 -0.131309 0.089377
6.79059 3.23977 19.00418 -0.062871 0.143354 0.038451
0.42238 6.35851 12.82539 -0.056335 -0.131309 0.089377
0.81925 2.43504 18.82938 -0.031471 -0.001738 -0.004893
6.55039 7.14197 12.22236 -0.000795 -0.039115 -0.010234
4.42449 7.38534 18.82938 -0.031471 -0.001738 -0.004893
2.94516 2.19168 12.22236 -0.000795 -0.039115 -0.010234
3.19957 8.68978 20.50103 0.008773 -0.030856 -0.066665
4.26434 0.10602 12.19729 0.003299 0.029521 -0.003591
6.80481 3.73949 20.50103 0.008773 -0.030856 -0.066665
0.65910 5.05631 12.19729 0.003299 0.029521 -0.003591
3.14516 9.38295 18.18557 -0.007660 -0.085831 0.034878
3.63066 1.10078 14.30254 0.038679 0.021377 -0.090169
6.75040 4.43265 18.18557 -0.007660 -0.085831 0.034878
0.02543 6.05108 14.30254 0.038679 0.021377 -0.090169
2.00247 7.30934 18.84316 0.110037 0.021894 0.013112
5.28852 2.23122 12.86772 -0.027440 -0.000014 0.003469
5.60771 2.35905 18.84316 0.110037 0.021894 0.013112
1.68329 7.18151 12.86772 -0.027440 -0.000014 0.003469
1.19775 0.61417 16.61010 -0.028864 0.013357 0.003151
5.59747 8.70695 14.06240 0.054247 -0.032434 -0.033240
4.80298 5.56446 16.61010 -0.028864 0.013357 0.003151
1.99224 3.75665 14.06240 0.054247 -0.032434 -0.033240
1.88698 4.97774 16.56222 -0.048642 0.018003 -0.034959
4.95463 4.67776 13.82675 0.003755 0.019677 -0.001761
5.49222 0.02744 16.56222 -0.048642 0.018003 -0.034959
1.34940 9.62806 13.82675 0.003755 0.019677 -0.001761
0.64810 7.82224 15.96496 -0.055466 -0.025442 -0.026273
6.85008 1.90164 14.80570 0.040292 0.036358 -0.025641
4.25334 2.87195 15.96496 -0.055466 -0.025442 -0.026273
3.24484 6.85193 14.80570 0.040292 0.036358 -0.025641
1.17079 0.59700 20.70197 0.016441 -0.016582 0.012529
1.11619 7.85131 21.95517 -0.033965 -0.032802 0.019788
4.77603 5.54729 20.70197 0.016441 -0.016582 0.012529
4.72142 2.90101 21.95517 -0.033965 -0.032802 0.019788
1.63966 5.51198 20.65082 -0.047941 -0.003776 -0.028697
1.71821 2.95821 21.97917 0.039763 0.027030 0.039918
5.24489 0.56168 20.65082 -0.047941 -0.003776 -0.028697
5.32345 7.90851 21.97917 0.039763 0.027030 0.039918
3.14452 5.26880 23.08008 -0.089372 -0.027663 0.118901
3.23778 3.40745 19.37852 -0.012615 0.009205 0.002196
6.74975 0.31850 23.08008 -0.089372 -0.027663 0.118901
6.84302 8.35774 19.37852 -0.012615 0.009205 0.002196
1.00841 1.41457 17.12875 0.011760 -0.001417 -0.015932
5.99601 8.04358 13.39709 0.035880 -0.019910 -0.015656
4.61364 6.36487 17.12875 0.011760 -0.001417 -0.015932
2.39078 3.09329 13.39709 0.035880 -0.019910 -0.015656
1.90825 0.13431 17.08000 -0.006718 -0.003539 0.006671
5.04730 9.24809 13.39819 0.025776 -0.005526 0.056602
5.51349 5.08461 17.08000 -0.006718 -0.003539 0.006671
1.44207 4.29780 13.39819 0.025776 -0.005526 0.056602
1.16632 4.60834 16.01027 -0.036505 0.042133 -0.054379
5.80493 5.17593 13.96795 -0.000679 -0.004165 0.013228
4.77155 9.55863 16.01027 -0.036505 0.042133 -0.054379
2.19970 0.22564 13.96795 -0.000679 -0.004165 0.013228
1.62161 5.91691 16.66879 0.009107 -0.029109 -0.009613
5.12330 3.87900 13.25789 0.012993 -0.004992 0.002206
5.22685 0.96661 16.66879 0.009107 -0.029109 -0.009613
1.51807 8.82930 13.25789 0.012993 -0.004992 0.002206
1.58475 7.88214 15.66994 0.014754 0.027547 0.013811
6.24423 2.00940 13.96515 0.018547 -0.002626 0.046213
5.18998 2.93185 15.66994 0.014754 0.027547 0.013811
2.63899 6.95969 13.96515 0.018547 -0.002626 0.046213
0.29702 7.09859 15.28134 0.003224 0.064116 0.057121
0.47684 2.36203 14.56114 -0.035990 -0.011248 0.021448
3.90226 2.14829 15.28134 0.003224 0.064116 0.057121
4.08207 7.31232 14.56114 -0.035990 -0.011248 0.021448
1.02918 1.19176 19.89920 0.010060 0.004905 -0.010480
1.05340 6.94018 21.55950 -0.001582 0.023529 0.015136
4.63441 6.14205 19.89920 0.010060 0.004905 -0.010480
4.65863 1.98989 21.55950 -0.001582 0.023529 0.015136
1.98274 0.05400 20.51188 0.020909 -0.012738 -0.041044
1.96196 8.16907 21.52392 -0.012474 0.006756 -0.015789
5.58797 5.00430 20.51188 0.020909 -0.012738 -0.041044
5.56720 3.21877 21.52392 -0.012474 0.006756 -0.015789
0.82853 4.96514 20.46097 0.017839 0.016741 -0.004979
0.87210 3.22958 21.52651 -0.020759 0.032379 -0.009114
4.43376 0.01484 20.46097 0.017839 0.016741 -0.004979
4.47734 8.17988 21.52651 -0.020759 0.032379 -0.009114
1.80181 6.09648 19.83348 -0.007849 -0.026207 0.010325
1.74520 1.99780 21.73997 0.009591 -0.000015 -0.005187
5.40705 1.14618 19.83348 -0.007849 -0.026207 0.010325
5.35043 6.94809 21.73997 0.009591 -0.000015 -0.005187
2.63510 6.10299 23.09469 0.036453 -0.064742 -0.042445
2.42077 3.21691 18.86213 0.021011 -0.005155 -0.001439
6.24033 1.15269 23.09469 0.036453 -0.064742 -0.042445
6.02600 8.16720 18.86213 0.021011 -0.005155 -0.001439
6.36111 9.65754 23.77569 0.037341 0.028854 -0.021527
0.42000 8.03891 18.87388 -0.003078 0.011067 -0.017972
2.75587 4.70724 23.77569 0.037341 0.028854 -0.021527
4.02524 3.08862 18.87388 -0.003078 0.011067 -0.017972
-----------------------------------------------------------------------------------
total drift: -0.006377 -0.006573 0.004961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0562516397 eV
energy without entropy= -505.0562516397 energy(sigma->0) = -505.05625164
d Force = 0.4202236E-02[-0.304E-04, 0.843E-02] d Energy = 0.4107852E-02 0.944E-04
d Force =-0.5950415E+01[-0.593E+01,-0.597E+01] d Ewald =-0.5950433E+01 0.177E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3524927E-02 (-0.4778230E-01)
number of electron 320.0000014 magnetization
augmentation part 24.2881210 magnetization
free energy = -0.499655477721E+03 energy without entropy= -0.499655477721E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9724113E-03 (-0.1193104E-02)
number of electron 320.0000014 magnetization
augmentation part 24.2856186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
1.3056
free energy = -0.499656450132E+03 energy without entropy= -0.499656450132E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1073988E-03 (-0.4461859E-04)
number of electron 320.0000014 magnetization
augmentation part 24.2873939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
1.0316 1.7537
free energy = -0.499656342733E+03 energy without entropy= -0.499656342733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4247915E-05 (-0.1129873E-04)
number of electron 320.0000014 magnetization
augmentation part 24.2874187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
1.0856 1.0856 2.1938
free energy = -0.499656338485E+03 energy without entropy= -0.499656338485E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9701325E-06 (-0.1729365E-05)
number of electron 320.0000014 magnetization
augmentation part 24.2874187 magnetization
free energy = -0.499656339455E+03 energy without entropy= -0.499656339455E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5999 2 -41.5999 3 -44.5655 4 -44.5655 5 -99.9981
6 -96.3842 7 -99.9981 8 -96.3842 9 -79.7534 10 -75.9034
11 -79.7534 12 -75.9034 13 -80.0935 14 -75.8709 15 -80.0935
16 -75.8709 17 -79.3314 18 -76.3329 19 -79.3314 20 -76.3329
21 -79.7096 22 -76.2598 23 -79.7096 24 -76.2598 25 -78.3905
26 -76.9220 27 -78.3905 28 -76.9220 29 -78.5093 30 -76.7782
31 -78.5093 32 -76.7782 33 -77.4273 34 -77.3076 35 -77.4273
36 -77.3076 37 -80.6877 38 -80.6037 39 -80.6877 40 -80.6037
41 -80.6394 42 -80.5366 43 -80.6394 44 -80.5366 45 -81.4636
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288584
Edisp (eV): -5.40385
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81122.04432 81603.69411-88202.44594 -429.81701 234.52988 458.84458
Hartree 85907.98425 86254.99070-80387.11648 -263.28517 103.12896 263.35445
E(xc) -1471.26469 -1470.49734 -1473.84242 -0.72232 0.67384 1.43888
Local ************************164227.47857 669.78937 -299.98170 -686.66751
n-local -842.22664 -834.92794 -858.92747 -2.69346 -2.78851 1.56494
augment 207.95942 208.01112 219.72233 1.42455 -2.52677 -2.12719
Kinetic 6083.25850 6071.98957 6265.90716 23.58140 -32.44904 -36.98644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85783 -6.83328 -5.98409 0.16233 -0.08770 0.00711
-------------------------------------------------------------------------------------
Total 4.85636 2.36519 -2.46969 -1.56031 0.49896 -0.57117
in kB 4.19202 2.04164 -2.13184 -1.34687 0.43070 -0.49304
external pressure = 1.37 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.143E+01 -.516E+01 0.156E+03 -.471E+01 0.571E+01 -.161E+03 0.331E+01 -.542E+00 0.458E+01 -.231E-03 0.500E-04 0.442E-04
-.718E+02 -.122E+02 0.665E+02 0.794E+02 0.127E+02 -.688E+02 -.764E+01 -.517E+00 0.236E+01 0.264E-04 0.434E-06 0.259E-03
0.143E+01 -.516E+01 0.156E+03 -.471E+01 0.571E+01 -.161E+03 0.331E+01 -.542E+00 0.458E+01 -.231E-03 0.500E-04 0.442E-04
0.258E+02 0.235E+02 0.758E+02 -.277E+02 -.271E+02 -.790E+02 0.195E+01 0.363E+01 0.331E+01 0.388E-04 0.185E-03 0.510E-03
-.594E+02 -.334E+02 0.114E+03 0.662E+02 0.372E+02 -.116E+03 -.680E+01 -.375E+01 0.190E+01 0.112E-03 0.109E-03 0.454E-03
0.258E+02 0.235E+02 0.758E+02 -.277E+02 -.271E+02 -.790E+02 0.195E+01 0.363E+01 0.331E+01 0.388E-04 0.185E-03 0.510E-03
-.594E+02 -.334E+02 0.114E+03 0.662E+02 0.372E+02 -.116E+03 -.680E+01 -.375E+01 0.190E+01 0.112E-03 0.109E-03 0.454E-03
0.120E+01 -.196E+02 -.452E+02 -.223E+01 0.238E+02 0.396E+02 0.104E+01 -.419E+01 0.560E+01 0.736E-04 -.639E-04 0.304E-03
0.199E+02 0.604E+02 -.142E+03 -.204E+02 -.674E+02 0.140E+03 0.543E+00 0.700E+01 0.294E+01 -.128E-03 -.823E-04 0.793E-03
0.120E+01 -.196E+02 -.452E+02 -.223E+01 0.238E+02 0.396E+02 0.104E+01 -.419E+01 0.560E+01 0.736E-04 -.639E-04 0.304E-03
0.199E+02 0.604E+02 -.142E+03 -.204E+02 -.674E+02 0.140E+03 0.543E+00 0.700E+01 0.294E+01 -.128E-03 -.824E-04 0.793E-03
-.494E+02 0.155E+02 -.110E+03 0.556E+02 -.196E+02 0.108E+03 -.617E+01 0.411E+01 0.136E+01 0.694E-04 0.704E-04 0.325E-03
-.480E+02 -.201E+02 -.151E+03 0.542E+02 0.226E+02 0.148E+03 -.621E+01 -.240E+01 0.305E+01 -.410E-04 -.185E-03 0.721E-03
-.494E+02 0.155E+02 -.110E+03 0.556E+02 -.196E+02 0.108E+03 -.617E+01 0.411E+01 0.136E+01 0.694E-04 0.704E-04 0.325E-03
-.480E+02 -.201E+02 -.151E+03 0.542E+02 0.226E+02 0.148E+03 -.621E+01 -.240E+01 0.305E+01 -.409E-04 -.185E-03 0.721E-03
0.485E+02 0.158E+02 -.106E+03 -.546E+02 -.199E+02 0.105E+03 0.613E+01 0.412E+01 0.134E+01 0.400E-04 0.246E-05 0.397E-03
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.182E+02 0.144E+03 0.637E+01 -.211E+01 0.331E+01 0.231E-03 0.209E-03 0.884E-03
0.485E+02 0.158E+02 -.106E+03 -.546E+02 -.199E+02 0.105E+03 0.613E+01 0.412E+01 0.134E+01 0.400E-04 0.247E-05 0.397E-03
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.182E+02 0.144E+03 0.637E+01 -.211E+01 0.331E+01 0.231E-03 0.209E-03 0.884E-03
-.258E+01 -.145E+02 -.424E+02 0.369E+01 0.184E+02 0.370E+02 -.114E+01 -.385E+01 0.540E+01 -.160E-03 -.119E-03 0.197E-03
-.149E+02 0.675E+02 -.160E+03 0.152E+02 -.751E+02 0.158E+03 -.242E+00 0.759E+01 0.177E+01 0.145E-03 0.207E-03 0.942E-03
-.258E+01 -.145E+02 -.424E+02 0.369E+01 0.184E+02 0.370E+02 -.114E+01 -.385E+01 0.540E+01 -.160E-03 -.119E-03 0.197E-03
-.149E+02 0.675E+02 -.160E+03 0.152E+02 -.751E+02 0.158E+03 -.242E+00 0.759E+01 0.177E+01 0.145E-03 0.207E-03 0.942E-03
0.390E+02 -.698E+02 -.193E+03 -.431E+02 0.770E+02 0.193E+03 0.417E+01 -.719E+01 0.142E-01 -.238E-03 0.331E-04 0.915E-03
0.396E+02 0.102E+02 -.293E+01 -.463E+02 -.117E+02 -.128E+01 0.668E+01 0.150E+01 0.417E+01 0.770E-04 0.122E-03 -.737E-04
0.390E+02 -.698E+02 -.193E+03 -.431E+02 0.770E+02 0.193E+03 0.417E+01 -.719E+01 0.142E-01 -.238E-03 0.331E-04 0.915E-03
0.396E+02 0.102E+02 -.293E+01 -.463E+02 -.117E+02 -.128E+01 0.668E+01 0.150E+01 0.417E+01 0.770E-04 0.122E-03 -.737E-04
0.314E+02 0.461E+02 -.247E+03 -.346E+02 -.512E+02 0.253E+03 0.319E+01 0.503E+01 -.600E+01 -.147E-03 -.105E-03 0.584E-03
-.331E+02 0.197E+02 -.642E+01 0.394E+02 -.222E+02 0.238E+01 -.630E+01 0.250E+01 0.401E+01 -.297E-05 -.410E-04 -.203E-03
0.314E+02 0.461E+02 -.247E+03 -.346E+02 -.512E+02 0.253E+03 0.319E+01 0.503E+01 -.600E+01 -.147E-03 -.105E-03 0.584E-03
-.331E+02 0.197E+02 -.642E+01 0.394E+02 -.222E+02 0.238E+01 -.630E+01 0.250E+01 0.401E+01 -.296E-05 -.410E-04 -.203E-03
-----------------------------------------------------------------------------------------------
-.167E+02 0.295E+02 0.173E+03 0.497E-13 0.870E-12 0.109E-11 0.167E+02 -.295E+02 -.173E+03 -.229E-02 0.622E-03 0.110E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09475 9.71608 15.15346 0.024182 0.015898 -0.009597
3.48952 4.76579 15.15346 0.024182 0.015898 -0.009597
6.82270 9.16616 21.21324 0.032906 -0.005450 -0.036290
3.21747 4.21586 21.21324 0.032906 -0.005450 -0.036290
3.18449 8.19083 19.00462 0.031050 0.055231 0.053235
4.02684 1.40692 12.82659 -0.025540 -0.098950 0.056631
6.78973 3.24053 19.00462 0.031050 0.055231 0.053235
0.42161 6.35721 12.82659 -0.025540 -0.098950 0.056631
0.81923 2.43532 18.82992 -0.052145 0.011157 -0.002247
6.54996 7.13873 12.22135 -0.016332 -0.020631 -0.006438
4.42447 7.38561 18.82992 -0.052145 0.011157 -0.002247
2.94472 2.18844 12.22135 -0.016332 -0.020631 -0.006438
3.20013 8.69043 20.49997 -0.004483 -0.024816 -0.020536
4.26470 0.10567 12.19835 0.009520 -0.008744 -0.009502
6.80537 3.74014 20.49997 -0.004483 -0.024816 -0.020536
0.65946 5.05597 12.19835 0.009520 -0.008744 -0.009502
3.14477 9.38182 18.18667 -0.014847 0.006911 -0.031334
3.63079 1.10147 14.30252 0.022663 -0.000591 -0.057772
6.75001 4.43153 18.18667 -0.014847 0.006911 -0.031334
0.02555 6.05177 14.30252 0.022663 -0.000591 -0.057772
2.00346 7.30994 18.84282 0.060258 -0.007784 0.017194
5.28772 2.23053 12.86843 -0.026835 0.002419 0.008776
5.60869 2.35965 18.84282 0.060258 -0.007784 0.017194
1.68248 7.18083 12.86843 -0.026835 0.002419 0.008776
1.19707 0.61426 16.61037 -0.013515 -0.011294 -0.000054
5.59917 8.70638 14.06115 0.048700 -0.022131 -0.015060
4.80231 5.56455 16.61037 -0.013515 -0.011294 -0.000054
1.99394 3.75609 14.06115 0.048700 -0.022131 -0.015060
1.88573 4.97769 16.56094 -0.043165 -0.002239 -0.039625
4.95431 4.67770 13.82681 0.018256 0.029723 0.004442
5.49096 0.02739 16.56094 -0.043165 -0.002239 -0.039625
1.34908 9.62799 13.82681 0.018256 0.029723 0.004442
0.64714 7.82280 15.96510 -0.022770 -0.006137 -0.010123
6.85121 1.90218 14.80547 0.011460 0.021712 -0.004895
4.25237 2.87250 15.96510 -0.022770 -0.006137 -0.010123
3.24598 6.85247 14.80547 0.011460 0.021712 -0.004895
1.17106 0.59685 20.70267 0.038882 -0.018214 -0.016495
1.11575 7.85076 21.95565 -0.007874 -0.005358 0.012413
4.77629 5.54715 20.70267 0.038882 -0.018214 -0.016495
4.72098 2.90046 21.95565 -0.007874 -0.005358 0.012413
1.63879 5.51228 20.65009 -0.025524 -0.005524 -0.002736
1.71889 2.95897 21.97912 0.018610 0.021033 0.034860
5.24403 0.56199 20.65009 -0.025524 -0.005524 -0.002736
5.32412 7.90927 21.97912 0.018610 0.021033 0.034860
3.14398 5.26760 23.08132 -0.038688 0.018828 0.037079
3.23774 3.40760 19.37844 0.017755 0.009235 0.007198
6.74922 0.31730 23.08132 -0.038688 0.018828 0.037079
6.84297 8.35790 19.37844 0.017755 0.009235 0.007198
1.00850 1.41495 17.12814 0.008993 0.015596 -0.002109
5.99689 8.04283 13.39640 0.042323 -0.029251 -0.025345
4.61374 6.36524 17.12814 0.008993 0.015596 -0.002109
2.39166 3.09254 13.39640 0.042323 -0.029251 -0.025345
1.90786 0.13409 17.08013 -0.017326 0.005455 0.000987
5.04911 9.24752 13.39698 0.020411 -0.001507 0.050473
5.51309 5.08439 17.08013 -0.017326 0.005455 0.000987
1.44388 4.29722 13.39698 0.020411 -0.001507 0.050473
1.16496 4.60982 16.00794 -0.033589 0.044130 -0.052144
5.80500 5.17529 13.96836 -0.009272 -0.002918 0.013973
4.77019 9.56012 16.00794 -0.033589 0.044130 -0.052144
2.19977 0.22499 13.96836 -0.009272 -0.002918 0.013973
1.62185 5.91660 16.66870 0.001134 -0.009189 -0.006269
5.12417 3.87914 13.25841 0.005780 -0.017179 -0.003417
5.22708 0.96631 16.66870 0.001134 -0.009189 -0.006269
1.51893 8.82943 13.25841 0.005780 -0.017179 -0.003417
1.58446 7.88299 15.67076 -0.007657 0.025930 0.018034
6.24403 2.00936 13.96606 0.016578 0.003087 0.032698
5.18969 2.93270 15.67076 -0.007657 0.025930 0.018034
2.63879 6.95965 13.96606 0.016578 0.003087 0.032698
0.29685 7.09989 15.28285 -0.004283 0.052998 0.041777
0.47722 2.36271 14.56148 -0.012045 0.002294 0.008381
3.90209 2.14960 15.28285 -0.004283 0.052998 0.041777
4.08245 7.31301 14.56148 -0.012045 0.002294 0.008381
1.03021 1.19160 19.89891 0.000161 0.003501 0.006835
1.05305 6.94019 21.55982 -0.003517 0.009308 0.007553
4.63545 6.14190 19.89891 0.000161 0.003501 0.006835
4.65828 1.98990 21.55982 -0.003517 0.009308 0.007553
1.98356 0.05423 20.51038 -0.003960 -0.004948 -0.022978
1.96173 8.16925 21.52375 -0.037150 -0.001165 -0.003506
5.58880 5.00452 20.51038 -0.003960 -0.004948 -0.022978
5.56697 3.21895 21.52375 -0.037150 -0.001165 -0.003506
0.82844 4.96488 20.46103 0.001291 0.011820 -0.016142
0.87237 3.23081 21.52665 -0.009339 0.020783 -0.004154
4.43367 0.01458 20.46103 0.001291 0.011820 -0.016142
4.47760 8.18110 21.52665 -0.009339 0.020783 -0.004154
1.80215 6.09630 19.83337 -0.012043 -0.019823 -0.003672
1.74572 1.99813 21.74065 0.005966 0.007459 -0.008174
5.40739 1.14601 19.83337 -0.012043 -0.019823 -0.003672
5.35095 6.94843 21.74065 0.005966 0.007459 -0.008174
2.63501 6.10158 23.09429 0.025778 -0.048875 -0.037908
2.42175 3.21656 18.86176 -0.010220 -0.008580 -0.011046
6.24024 1.15129 23.09429 0.025778 -0.048875 -0.037908
6.02699 8.16685 18.86176 -0.010220 -0.008580 -0.011046
6.36163 9.65767 23.77553 -0.005532 -0.029787 0.054572
0.41960 8.03884 18.87307 -0.005006 0.016579 -0.007544
2.75640 4.70738 23.77553 -0.005532 -0.029787 0.054572
4.02483 3.08855 18.87307 -0.005006 0.016579 -0.007544
-----------------------------------------------------------------------------------
total drift: -0.005479 0.000252 0.004847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0601881983 eV
energy without entropy= -505.0601881983 energy(sigma->0) = -505.06018820
d Force = 0.3918151E-02[ 0.260E-02, 0.523E-02] d Energy = 0.3936559E-02-0.184E-04
d Force =-0.2644145E+01[-0.265E+01,-0.264E+01] d Ewald =-0.2644145E+01-0.340E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003937 1 .order -0.003918 -0.005234 -0.002602
(g-gl).g = 0.192E-01 g.g = 0.187E-01 gl.gl = 0.387E-01
g(Force) = 0.187E-01 g(Stress)= 0.000E+00 ortho =-0.873E-04
gamma = 0.49574
trial = 0.28006
opt step = 0.55686 (harmonic = 0.55686) maximal distance =0.00394077
next E = -505.061456 (d E = -0.00520)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9311635E-03 (-0.4676114E-01)
number of electron 320.0000012 magnetization
augmentation part 24.2937086 magnetization
free energy = -0.499657269649E+03 energy without entropy= -0.499657269649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9425960E-03 (-0.1168123E-02)
number of electron 320.0000012 magnetization
augmentation part 24.2912590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
1.3002
free energy = -0.499658212245E+03 energy without entropy= -0.499658212245E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1105840E-03 (-0.4329315E-04)
number of electron 320.0000012 magnetization
augmentation part 24.2930057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
1.0350 1.7550
free energy = -0.499658101661E+03 energy without entropy= -0.499658101661E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.8442788E-05 (-0.1140827E-04)
number of electron 320.0000012 magnetization
augmentation part 24.2930429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
1.0896 1.0896 2.1960
free energy = -0.499658093218E+03 energy without entropy= -0.499658093218E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1540102E-05 (-0.1792116E-05)
number of electron 320.0000012 magnetization
augmentation part 24.2930429 magnetization
free energy = -0.499658091678E+03 energy without entropy= -0.499658091678E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6011 2 -41.6011 3 -44.5705 4 -44.5705 5 -99.9962
6 -96.3759 7 -99.9962 8 -96.3759 9 -79.7377 10 -75.8931
11 -79.7377 12 -75.8931 13 -80.1001 14 -75.8634 15 -80.1001
16 -75.8634 17 -79.3375 18 -76.3352 19 -79.3375 20 -76.3352
21 -79.7132 22 -76.2463 23 -79.7132 24 -76.2463 25 -78.3953
26 -76.9192 27 -78.3953 28 -76.9192 29 -78.5147 30 -76.7778
31 -78.5147 32 -76.7778 33 -77.4348 34 -77.3115 35 -77.4348
36 -77.3115 37 -80.6844 38 -80.6064 39 -80.6844 40 -80.6064
41 -80.6466 42 -80.5455 43 -80.6466 44 -80.5455 45 -81.4718
46 -79.8131 47 -81.4718 48 -79.8131 49 -42.3880 50 -39.7822
51 -42.3880 52 -39.7822 53 -42.1411 54 -39.8134 55 -42.1411
56 -39.8134 57 -42.1474 58 -40.1097 59 -42.1474 60 -40.1097
61 -42.1869 62 -40.0380 63 -42.1869 64 -40.0380 65 -41.3840
66 -39.7963 67 -41.3840 68 -39.7963 69 -39.8694 70 -41.0132
71 -39.8694 72 -41.0132 73 -43.6120 74 -44.0877 75 -43.6120
76 -44.0877 77 -44.0692 78 -43.9489 79 -44.0692 80 -43.9489
81 -44.0521 82 -43.9618 83 -44.0521 84 -43.9618 85 -43.4428
86 -44.0445 87 -43.4428 88 -44.0445 89 -45.2360 90 -43.2294
91 -45.2360 92 -43.2294 93 -45.3317 94 -43.1310 95 -45.3317
96 -43.1310
E-fermi : -2.0073 XC(G=0): -4.2188 alpha+bet : -3.1374
Fermi energy: -2.0073129411
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4570 2.00000
2 -28.4388 2.00000
3 -26.1944 2.00000
4 -26.1816 2.00000
5 -25.6337 2.00000
6 -25.5356 2.00000
7 -25.4456 2.00000
8 -25.3653 2.00000
9 -25.3556 2.00000
10 -25.1141 2.00000
11 -25.0074 2.00000
12 -24.9544 2.00000
13 -24.8544 2.00000
14 -24.8303 2.00000
15 -24.5469 2.00000
16 -24.5395 2.00000
17 -24.3100 2.00000
18 -24.2870 2.00000
19 -24.2705 2.00000
20 -24.2528 2.00000
21 -24.0463 2.00000
22 -23.9547 2.00000
23 -23.2719 2.00000
24 -23.2533 2.00000
25 -23.1240 2.00000
26 -23.1201 2.00000
27 -22.1239 2.00000
28 -22.1196 2.00000
29 -21.8674 2.00000
30 -21.8652 2.00000
31 -21.6292 2.00000
32 -21.4863 2.00000
33 -21.4604 2.00000
34 -21.3657 2.00000
35 -20.7905 2.00000
36 -20.6097 2.00000
37 -20.6082 2.00000
38 -20.5458 2.00000
39 -20.4070 2.00000
40 -20.3674 2.00000
41 -14.7455 2.00000
42 -14.3754 2.00000
43 -14.0024 2.00000
44 -13.9667 2.00000
45 -13.7784 2.00000
46 -13.6608 2.00000
47 -13.4081 2.00000
48 -13.0874 2.00000
49 -12.8461 2.00000
50 -12.7482 2.00000
51 -12.7462 2.00000
52 -12.7246 2.00000
53 -12.5278 2.00000
54 -12.5012 2.00000
55 -11.9246 2.00000
56 -11.7449 2.00000
57 -11.7325 2.00000
58 -11.5657 2.00000
59 -11.5337 2.00000
60 -11.1731 2.00000
61 -11.1431 2.00000
62 -11.1263 2.00000
63 -11.0797 2.00000
64 -10.9266 2.00000
65 -10.8905 2.00000
66 -10.8666 2.00000
67 -10.6711 2.00000
68 -10.5965 2.00000
69 -10.4939 2.00000
70 -10.4539 2.00000
71 -10.2910 2.00000
72 -10.2268 2.00000
73 -10.1394 2.00000
74 -10.1133 2.00000
75 -10.1002 2.00000
76 -9.9411 2.00000
77 -9.9243 2.00000
78 -9.7663 2.00000
79 -9.6873 2.00000
80 -9.6708 2.00000
81 -9.6449 2.00000
82 -9.5665 2.00000
83 -9.4132 2.00000
84 -9.2612 2.00000
85 -9.0282 2.00000
86 -8.8170 2.00000
87 -8.7696 2.00000
88 -8.5650 2.00000
89 -8.4453 2.00000
90 -8.4212 2.00000
91 -8.3819 2.00000
92 -8.3561 2.00000
93 -8.2944 2.00000
94 -8.2779 2.00000
95 -8.2300 2.00000
96 -8.2001 2.00000
97 -8.1908 2.00000
98 -8.0834 2.00000
99 -7.9844 2.00000
100 -7.9199 2.00000
101 -7.8795 2.00000
102 -7.8460 2.00000
103 -7.8295 2.00000
104 -7.8108 2.00000
105 -7.7752 2.00000
106 -7.7411 2.00000
107 -7.6728 2.00000
108 -7.6680 2.00000
109 -7.6407 2.00000
110 -7.5985 2.00000
111 -7.4828 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288596
Edisp (eV): -5.40339
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81120.08214 81604.27866-88198.45082 -428.31382 235.46085 460.73506
Hartree 85907.26644 86254.49640-80384.32744 -263.29789 104.00065 264.39995
E(xc) -1471.36804 -1470.59881 -1473.94011 -0.71962 0.67544 1.44318
Local ************************164220.98480 668.65235 -301.74053 -689.54884
n-local -842.40867 -835.07592 -858.99059 -2.66524 -2.83459 1.59893
augment 208.00191 208.05459 219.75824 1.41369 -2.53700 -2.13446
Kinetic 6083.95142 6072.61640 6266.16812 23.35328 -32.55204 -37.11791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86058 -6.83477 -5.98613 0.16344 -0.08820 0.00763
-------------------------------------------------------------------------------------
Total 4.93746 2.97894 -2.04529 -1.41382 0.38457 -0.61646
in kB 4.26202 2.57143 -1.76550 -1.22041 0.33196 -0.53213
external pressure = 1.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.396E+02 0.103E+02 -.283E+01 -.464E+02 -.118E+02 -.141E+01 0.669E+01 0.151E+01 0.419E+01 0.844E-04 0.108E-03 0.749E-04
0.390E+02 -.699E+02 -.193E+03 -.432E+02 0.771E+02 0.193E+03 0.418E+01 -.721E+01 0.289E-01 -.234E-03 0.413E-04 0.410E-03
0.396E+02 0.103E+02 -.283E+01 -.464E+02 -.118E+02 -.141E+01 0.669E+01 0.151E+01 0.419E+01 0.844E-04 0.108E-03 0.749E-04
0.315E+02 0.463E+02 -.247E+03 -.347E+02 -.514E+02 0.254E+03 0.321E+01 0.507E+01 -.605E+01 -.116E-03 -.989E-04 0.748E-04
-.330E+02 0.197E+02 -.636E+01 0.393E+02 -.222E+02 0.232E+01 -.629E+01 0.250E+01 0.401E+01 0.807E-06 -.385E-04 -.459E-04
0.315E+02 0.463E+02 -.247E+03 -.347E+02 -.514E+02 0.254E+03 0.321E+01 0.507E+01 -.605E+01 -.116E-03 -.990E-04 0.748E-04
-.330E+02 0.197E+02 -.636E+01 0.393E+02 -.222E+02 0.232E+01 -.629E+01 0.250E+01 0.401E+01 0.830E-06 -.385E-04 -.459E-04
-----------------------------------------------------------------------------------------------
-.174E+02 0.298E+02 0.172E+03 -.924E-13 -.302E-12 0.280E-11 0.174E+02 -.298E+02 -.172E+03 -.152E-02 0.140E-02 0.178E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09432 9.71804 15.15353 0.026726 0.003125 -0.017715
3.48909 4.76775 15.15353 0.026726 0.003125 -0.017715
6.82051 9.16607 21.21418 0.058395 -0.002944 -0.048163
3.21527 4.21578 21.21418 0.058395 -0.002944 -0.048163
3.18364 8.19158 19.00505 0.124126 -0.034024 0.068360
4.02608 1.40564 12.82778 0.005537 -0.064929 0.019594
6.78887 3.24128 19.00505 0.124126 -0.034024 0.068360
0.42085 6.35593 12.82778 0.005537 -0.064929 0.019594
0.81921 2.43559 18.83044 -0.071927 0.023586 0.000294
6.54953 7.13554 12.22036 -0.031353 -0.003747 -0.001957
4.42445 7.38589 18.83044 -0.071927 0.023586 0.000294
2.94430 2.18524 12.22036 -0.031353 -0.003747 -0.001957
3.20068 8.69107 20.49893 -0.017657 -0.018936 0.024392
4.26505 0.10533 12.19938 0.015918 -0.046613 -0.013904
6.80592 3.74078 20.49893 -0.017657 -0.018936 0.024392
0.65982 5.05563 12.19938 0.015918 -0.046613 -0.013904
3.14439 9.38070 18.18776 -0.022101 0.097791 -0.095993
3.63091 1.10215 14.30249 0.005834 -0.021989 -0.021159
6.74962 4.43041 18.18776 -0.022101 0.097791 -0.095993
0.02568 6.05245 14.30249 0.005834 -0.021989 -0.021159
2.00444 7.31054 18.84249 0.009921 -0.037627 0.020658
5.28692 2.22985 12.86913 -0.026549 0.004272 0.015509
5.60967 2.36024 18.84249 0.009921 -0.037627 0.020658
1.68169 7.18015 12.86913 -0.026549 0.004272 0.015509
1.19640 0.61434 16.61063 0.001683 -0.035725 -0.002657
5.60085 8.70583 14.05992 0.044171 -0.011632 0.002934
4.80164 5.56464 16.61063 0.001683 -0.035725 -0.002657
1.99562 3.75553 14.05992 0.044171 -0.011632 0.002934
1.88449 4.97764 16.55967 -0.038672 -0.021961 -0.044137
4.95399 4.67763 13.82686 0.031986 0.039945 0.011574
5.48973 0.02735 16.55967 -0.038672 -0.021961 -0.044137
1.34876 9.62793 13.82686 0.031986 0.039945 0.011574
0.64619 7.82334 15.96524 0.009339 0.014783 0.007565
6.85234 1.90271 14.80524 -0.016034 0.007387 0.016369
4.25142 2.87305 15.96524 0.009339 0.014783 0.007565
3.24711 6.85301 14.80524 -0.016034 0.007387 0.016369
1.17132 0.59671 20.70336 0.061177 -0.019926 -0.045355
1.11531 7.85022 21.95612 0.018174 0.021396 0.004682
4.77655 5.54700 20.70336 0.061177 -0.019926 -0.045355
4.72054 2.89992 21.95612 0.018174 0.021396 0.004682
1.63793 5.51259 20.64936 -0.004087 -0.006928 0.022253
1.71956 2.95973 21.97908 -0.002107 0.015091 0.030867
5.24317 0.56229 20.64936 -0.004087 -0.006928 0.022253
5.32479 7.91002 21.97908 -0.002107 0.015091 0.030867
3.14345 5.26641 23.08255 0.012581 0.065612 -0.045325
3.23769 3.40775 19.37836 0.047891 0.009398 0.012153
6.74869 0.31612 23.08255 0.012581 0.065612 -0.045325
6.84292 8.35805 19.37836 0.047891 0.009398 0.012153
1.00860 1.41531 17.12753 0.006267 0.032413 0.011250
5.99776 8.04209 13.39573 0.048994 -0.038879 -0.035717
4.61383 6.36561 17.12753 0.006267 0.032413 0.011250
2.39252 3.09179 13.39573 0.048994 -0.038879 -0.035717
1.90747 0.13388 17.08025 -0.027897 0.014509 -0.004951
5.05090 9.24695 13.39578 0.014906 0.002780 0.043818
5.51270 5.08417 17.08025 -0.027897 0.014509 -0.004951
1.44566 4.29665 13.39578 0.014906 0.002780 0.043818
1.16362 4.61129 16.00563 -0.030592 0.046152 -0.050451
5.80507 5.17465 13.96875 -0.017744 -0.001481 0.014352
4.76885 9.56159 16.00563 -0.030592 0.046152 -0.050451
2.19983 0.22436 13.96875 -0.017744 -0.001481 0.014352
1.62208 5.91630 16.66861 -0.006576 0.010520 -0.003275
5.12503 3.87927 13.25892 -0.001367 -0.029543 -0.009562
5.22731 0.96600 16.66861 -0.006576 0.010520 -0.003275
1.51979 8.82957 13.25892 -0.001367 -0.029543 -0.009562
1.58417 7.88383 15.67157 -0.029467 0.024343 0.021618
6.24383 2.00932 13.96696 0.013958 0.008917 0.018185
5.18941 2.93353 15.67157 -0.029467 0.024343 0.021618
2.63859 6.95962 13.96696 0.013958 0.008917 0.018185
0.29668 7.10118 15.28434 -0.012265 0.040698 0.024926
0.47759 2.36339 14.56182 0.011713 0.015854 -0.004925
3.90191 2.15088 15.28434 -0.012265 0.040698 0.024926
4.08283 7.31369 14.56182 0.011713 0.015854 -0.004925
1.03124 1.19145 19.89862 -0.009669 0.002329 0.023873
1.05270 6.94020 21.56015 -0.005368 -0.004469 0.000252
4.63647 6.14175 19.89862 -0.009669 0.002329 0.023873
4.65794 1.98990 21.56015 -0.005368 -0.004469 0.000252
1.98437 0.05445 20.50889 -0.028527 0.002833 -0.004936
1.96151 8.16943 21.52359 -0.061621 -0.009014 0.008879
5.58961 5.00475 20.50889 -0.028527 0.002833 -0.004936
5.56674 3.21914 21.52359 -0.061621 -0.009014 0.008879
0.82834 4.96462 20.46109 -0.014842 0.007121 -0.027110
0.87263 3.23202 21.52680 0.002128 0.009262 0.001122
4.43358 0.01432 20.46109 -0.014842 0.007121 -0.027110
4.47786 8.18231 21.52680 0.002128 0.009262 0.001122
1.80249 6.09613 19.83327 -0.016184 -0.013486 -0.017557
1.74623 1.99847 21.74133 0.002391 0.015150 -0.010813
5.40772 1.14583 19.83327 -0.016184 -0.013486 -0.017557
5.35146 6.94876 21.74133 0.002391 0.015150 -0.010813
2.63492 6.10019 23.09389 0.015309 -0.033083 -0.033174
2.42273 3.21621 18.86141 -0.041104 -0.011890 -0.020591
6.24016 1.14990 23.09389 0.015309 -0.033083 -0.033174
6.02796 8.16650 18.86141 -0.041104 -0.011890 -0.020591
6.36215 9.65780 23.77537 -0.048555 -0.088539 0.131281
0.41920 8.03878 18.87227 -0.006859 0.022096 0.002666
2.75692 4.70751 23.77537 -0.048555 -0.088539 0.131281
4.02443 3.08848 18.87227 -0.006859 0.022096 0.002666
-----------------------------------------------------------------------------------
total drift: -0.006339 -0.000415 0.006260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0614839672 eV
energy without entropy= -505.0614839672 energy(sigma->0) = -505.06148397
d Force = 0.1282842E-02[-0.601E-05, 0.257E-02] d Energy = 0.1295769E-02-0.129E-04
d Force =-0.2617452E+01[-0.262E+01,-0.262E+01] d Ewald =-0.2617453E+01 0.555E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2633151E-02 (-0.5550204E-01)
number of electron 320.0000009 magnetization
augmentation part 24.2959079 magnetization
free energy = -0.499660726369E+03 energy without entropy= -0.499660726369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1178211E-02 (-0.1439414E-02)
number of electron 320.0000009 magnetization
augmentation part 24.2949689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
free energy = -0.499661904580E+03 energy without entropy= -0.499661904580E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1298578E-03 (-0.4472838E-04)
number of electron 320.0000009 magnetization
augmentation part 24.2959918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
1.0305 1.7351
free energy = -0.499661774723E+03 energy without entropy= -0.499661774723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2424087E-04 (-0.1767617E-04)
number of electron 320.0000009 magnetization
augmentation part 24.2961537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2832 1.0633 1.0633
free energy = -0.499661750482E+03 energy without entropy= -0.499661750482E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5407070E-05 (-0.4645421E-05)
number of electron 320.0000009 magnetization
augmentation part 24.2961537 magnetization
free energy = -0.499661745075E+03 energy without entropy= -0.499661745075E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5993 2 -41.5993 3 -44.5802 4 -44.5802 5 -99.9967
6 -96.3652 7 -99.9967 8 -96.3652 9 -79.7511 10 -75.8730
11 -79.7511 12 -75.8730 13 -80.1149 14 -75.8569 15 -80.1149
16 -75.8569 17 -79.3237 18 -76.3374 19 -79.3237 20 -76.3374
21 -79.7030 22 -76.2290 23 -79.7030 24 -76.2290 25 -78.3998
26 -76.9108 27 -78.3998 28 -76.9108 29 -78.5159 30 -76.7749
31 -78.5159 32 -76.7749 33 -77.4448 34 -77.3133 35 -77.4448
36 -77.3133 37 -80.6940 38 -80.6155 39 -80.6940 40 -80.6155
41 -80.6541 42 -80.5583 43 -80.6541 44 -80.5583 45 -81.4792
46 -79.8214 47 -81.4792 48 -79.8214 49 -42.3857 50 -39.7689
51 -42.3857 52 -39.7689 53 -42.1485 54 -39.8074 55 -42.1485
56 -39.8074 57 -42.1506 58 -40.1189 59 -42.1506 60 -40.1189
61 -42.1902 62 -40.0235 63 -42.1902 64 -40.0235 65 -41.3939
66 -39.7975 67 -41.3939 68 -39.7975 69 -39.8942 70 -41.0157
71 -39.8942 72 -41.0157 73 -43.6207 74 -44.0954 75 -43.6207
76 -44.0954 77 -44.0861 78 -43.9658 79 -44.0861 80 -43.9658
81 -44.0641 82 -43.9701 83 -44.0641 84 -43.9701 85 -43.4473
86 -44.0522 87 -43.4473 88 -44.0522 89 -45.2650 90 -43.2275
91 -45.2650 92 -43.2275 93 -45.3178 94 -43.1414 95 -45.3178
96 -43.1414
E-fermi : -2.0118 XC(G=0): -4.2211 alpha+bet : -3.1374
Fermi energy: -2.0118277689
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4648 2.00000
2 -28.4465 2.00000
3 -26.2013 2.00000
4 -26.1883 2.00000
5 -25.6427 2.00000
6 -25.5454 2.00000
7 -25.4552 2.00000
8 -25.3749 2.00000
9 -25.3666 2.00000
10 -25.1246 2.00000
11 -25.0171 2.00000
12 -24.9645 2.00000
13 -24.8496 2.00000
14 -24.8254 2.00000
15 -24.5492 2.00000
16 -24.5401 2.00000
17 -24.3190 2.00000
18 -24.2981 2.00000
19 -24.2665 2.00000
20 -24.2431 2.00000
21 -24.0630 2.00000
22 -23.9751 2.00000
23 -23.2747 2.00000
24 -23.2559 2.00000
25 -23.1275 2.00000
26 -23.1238 2.00000
27 -22.1359 2.00000
28 -22.1311 2.00000
29 -21.8714 2.00000
30 -21.8696 2.00000
31 -21.6202 2.00000
32 -21.4831 2.00000
33 -21.4510 2.00000
34 -21.3641 2.00000
35 -20.7768 2.00000
36 -20.5990 2.00000
37 -20.5949 2.00000
38 -20.5277 2.00000
39 -20.4168 2.00000
40 -20.3769 2.00000
41 -14.7507 2.00000
42 -14.3783 2.00000
43 -14.0136 2.00000
44 -13.9781 2.00000
45 -13.7874 2.00000
46 -13.6704 2.00000
47 -13.4170 2.00000
48 -13.0966 2.00000
49 -12.8544 2.00000
50 -12.7527 2.00000
51 -12.7506 2.00000
52 -12.7263 2.00000
53 -12.5338 2.00000
54 -12.5081 2.00000
55 -11.9322 2.00000
56 -11.7499 2.00000
57 -11.7382 2.00000
58 -11.5694 2.00000
59 -11.5366 2.00000
60 -11.1772 2.00000
61 -11.1485 2.00000
62 -11.1306 2.00000
63 -11.0785 2.00000
64 -10.9219 2.00000
65 -10.8910 2.00000
66 -10.8659 2.00000
67 -10.6767 2.00000
68 -10.6006 2.00000
69 -10.5014 2.00000
70 -10.4633 2.00000
71 -10.2950 2.00000
72 -10.2330 2.00000
73 -10.1460 2.00000
74 -10.1197 2.00000
75 -10.1048 2.00000
76 -9.9472 2.00000
77 -9.9329 2.00000
78 -9.7651 2.00000
79 -9.6978 2.00000
80 -9.6775 2.00000
81 -9.6449 2.00000
82 -9.5751 2.00000
83 -9.4085 2.00000
84 -9.2665 2.00000
85 -9.0211 2.00000
86 -8.8196 2.00000
87 -8.7739 2.00000
88 -8.5734 2.00000
89 -8.4512 2.00000
90 -8.4255 2.00000
91 -8.3896 2.00000
92 -8.3551 2.00000
93 -8.3009 2.00000
94 -8.2842 2.00000
95 -8.2254 2.00000
96 -8.2016 2.00000
97 -8.1986 2.00000
98 -8.0861 2.00000
99 -7.9922 2.00000
100 -7.9210 2.00000
101 -7.8852 2.00000
102 -7.8525 2.00000
103 -7.8381 2.00000
104 -7.8167 2.00000
105 -7.7796 2.00000
106 -7.7480 2.00000
107 -7.6798 2.00000
108 -7.6731 2.00000
109 -7.6449 2.00000
110 -7.5921 2.00000
111 -7.4856 2.00000
112 -7.4826 2.00000
113 -7.4284 2.00000
114 -7.4180 2.00000
115 -7.2976 2.00000
116 -7.1807 2.00000
117 -7.0342 2.00000
118 -6.8910 2.00000
119 -6.8640 2.00000
120 -6.7434 2.00000
121 -6.6527 2.00000
122 -6.6283 2.00000
123 -6.6260 2.00000
124 -6.5584 2.00000
125 -6.3805 2.00000
126 -6.3202 2.00000
127 -6.1990 2.00000
128 -6.1878 2.00000
129 -6.1507 2.00000
130 -6.1062 2.00000
131 -5.9674 2.00000
132 -5.9090 2.00000
133 -5.4388 2.00000
134 -5.3709 2.00000
135 -5.2434 2.00000
136 -5.1608 2.00000
137 -5.1332 2.00000
138 -5.0298 2.00000
139 -4.9487 2.00000
140 -4.7111 2.00000
141 -4.6304 2.00000
142 -4.5847 2.00000
143 -4.4589 2.00000
144 -4.4366 2.00000
145 -4.3278 2.00000
146 -4.3232 2.00000
147 -4.1306 2.00000
148 -4.1274 2.00000
149 -4.0935 2.00000
150 -4.0564 2.00000
151 -3.9763 2.00000
152 -3.9671 2.00000
153 -3.6518 2.00000
154 -3.5649 2.00000
155 -2.6628 2.00000
156 -2.6326 2.00000
157 -2.5455 2.00000
158 -2.4355 2.00000
159 -2.3012 2.00000
160 -2.2883 2.00000
161 -1.3128 0.00000
162 -0.0304 0.00000
163 0.1804 0.00000
164 0.5962 0.00000
165 1.1543 0.00000
166 1.4004 0.00000
167 1.8412 0.00000
168 1.9377 0.00000
169 2.0585 0.00000
170 2.1297 0.00000
171 2.1816 0.00000
172 2.3830 0.00000
173 2.5536 0.00000
174 2.5720 0.00000
175 2.7491 0.00000
176 2.9090 0.00000
177 2.9803 0.00000
178 3.0234 0.00000
179 3.0408 0.00000
180 3.1317 0.00000
181 3.1422 0.00000
182 3.2600 0.00000
183 3.3825 0.00000
184 3.4242 0.00000
185 3.4940 0.00000
186 3.5805 0.00000
187 3.7192 0.00000
188 3.7493 0.00000
189 3.8186 0.00000
190 3.8489 0.00000
191 3.9715 0.00000
192 4.0819 0.00000
193 4.1271 0.00000
194 4.1897 0.00000
195 4.2751 0.00000
196 4.2848 0.00000
197 4.2977 0.00000
198 4.4950 0.00000
199 4.5060 0.00000
200 4.6688 0.00000
201 4.8448 0.00000
202 5.0300 0.00000
203 5.0949 0.00000
204 5.1521 0.00000
205 5.1835 0.00000
206 5.2167 0.00000
207 5.2944 0.00000
208 5.3184 0.00000
209 5.4505 0.00000
210 5.4506 0.00000
211 5.4819 0.00000
212 5.5245 0.00000
213 5.5333 0.00000
214 5.6402 0.00000
215 5.6629 0.00000
216 5.6998 0.00000
217 5.7461 0.00000
218 5.7865 0.00000
219 5.8447 0.00000
220 5.8653 0.00000
221 5.8729 0.00000
222 5.9561 0.00000
223 6.0171 0.00000
224 6.0757 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4581 2.00000
2 -28.4490 2.00000
3 -26.1974 2.00000
4 -26.1909 2.00000
5 -25.6253 2.00000
6 -25.5798 2.00000
7 -25.4309 2.00000
8 -25.3929 2.00000
9 -25.3157 2.00000
10 -25.1964 2.00000
11 -25.0085 2.00000
12 -24.9830 2.00000
13 -24.8429 2.00000
14 -24.8308 2.00000
15 -24.5993 2.00000
16 -24.5877 2.00000
17 -24.3696 2.00000
18 -24.3531 2.00000
19 -24.1438 2.00000
20 -24.1217 2.00000
21 -24.0431 2.00000
22 -23.9785 2.00000
23 -23.2712 2.00000
24 -23.2618 2.00000
25 -23.1265 2.00000
26 -23.1246 2.00000
27 -22.1307 2.00000
28 -22.1287 2.00000
29 -21.9020 2.00000
30 -21.8983 2.00000
31 -21.5795 2.00000
32 -21.4951 2.00000
33 -21.4251 2.00000
34 -21.3674 2.00000
35 -20.7248 2.00000
36 -20.6336 2.00000
37 -20.5814 2.00000
38 -20.5483 2.00000
39 -20.4116 2.00000
40 -20.3930 2.00000
41 -14.7216 2.00000
42 -14.5527 2.00000
43 -14.0053 2.00000
44 -13.9863 2.00000
45 -13.7903 2.00000
46 -13.7195 2.00000
47 -13.2830 2.00000
48 -13.1748 2.00000
49 -13.0046 2.00000
50 -12.9979 2.00000
51 -12.7203 2.00000
52 -12.6938 2.00000
53 -12.4707 2.00000
54 -12.4144 2.00000
55 -11.8619 2.00000
56 -11.8336 2.00000
57 -11.5198 2.00000
58 -11.4418 2.00000
59 -11.4397 2.00000
60 -11.1998 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288602
Edisp (eV): -5.40335
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81119.33409 81603.25823-88195.28860 -430.15528 238.13077 461.69253
Hartree 85906.70084 86253.96693-80382.58912 -264.09421 104.73121 265.12453
E(xc) -1471.42556 -1470.65137 -1473.98819 -0.72042 0.67798 1.44791
Local ************************164216.29084 671.15297 -304.79345 -691.09315
n-local -842.55459 -835.24988 -858.93453 -2.70806 -2.75361 1.56228
augment 208.03865 208.07722 219.77603 1.40916 -2.54330 -2.15349
Kinetic 6084.54936 6072.98372 6265.99198 23.36042 -32.80341 -37.29063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86151 -6.83434 -5.98728 0.16273 -0.08937 0.00912
-------------------------------------------------------------------------------------
Total 5.31619 3.05115 -1.99023 -1.59268 0.55684 -0.70090
in kB 4.58895 2.63376 -1.71797 -1.37481 0.48066 -0.60502
external pressure = 1.83 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.556E+01 -.635E+00 0.151E+03 -.458E+01 0.763E+00 -.152E+03 -.973E+00 -.142E+00 0.109E+01 0.123E-03 -.139E-03 0.317E-02
0.556E+01 -.635E+00 0.151E+03 -.458E+01 0.763E+00 -.152E+03 -.973E+00 -.142E+00 0.109E+01 0.123E-03 -.139E-03 0.317E-02
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-.298E+01 0.172E+01 -.285E+03 0.280E+01 -.228E+01 0.284E+03 0.263E+00 0.570E+00 0.107E+01 -.383E-04 -.138E-03 0.102E-02
-.472E+01 -.230E+01 -.298E+03 0.401E+01 0.412E+01 0.292E+03 0.728E+00 -.177E+01 0.591E+01 0.514E-06 -.191E-02 0.597E-02
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-.472E+01 -.230E+01 -.298E+03 0.401E+01 0.412E+01 0.292E+03 0.728E+00 -.177E+01 0.591E+01 0.313E-06 -.191E-02 0.597E-02
-.268E+01 0.438E+01 0.991E+03 0.103E+01 -.550E+01 -.995E+03 0.165E+01 0.112E+01 0.416E+01 0.152E-02 0.324E-02 0.843E-02
-.188E+03 0.116E+03 -.203E+03 0.224E+03 -.139E+03 0.194E+03 -.360E+02 0.225E+02 0.881E+01 -.534E-02 0.262E-02 0.647E-02
0.208E+03 -.118E+03 0.122E+04 -.243E+03 0.140E+03 -.125E+04 0.350E+02 -.228E+02 0.266E+02 0.361E-03 -.596E-02 0.544E-02
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0.582E+02 0.365E+02 0.798E+02 -.642E+02 -.397E+02 -.846E+02 0.600E+01 0.321E+01 0.471E+01 0.253E-03 -.698E-04 0.164E-02
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0.190E+02 -.632E+02 0.722E+01 -.211E+02 0.711E+02 -.618E+01 0.207E+01 -.786E+01 -.102E+01 -.139E-03 -.112E-04 0.130E-02
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0.190E+02 -.632E+02 0.722E+01 -.211E+02 0.711E+02 -.618E+01 0.207E+01 -.786E+01 -.102E+01 -.139E-03 -.111E-04 0.130E-02
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0.168E+01 -.517E+01 0.156E+03 -.500E+01 0.573E+01 -.161E+03 0.333E+01 -.538E+00 0.458E+01 -.399E-03 0.148E-03 0.766E-03
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0.260E+02 0.240E+02 0.760E+02 -.280E+02 -.277E+02 -.794E+02 0.198E+01 0.371E+01 0.338E+01 -.993E-04 0.241E-03 0.160E-02
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0.115E+01 -.196E+02 -.452E+02 -.218E+01 0.237E+02 0.397E+02 0.103E+01 -.417E+01 0.559E+01 0.709E-04 -.651E-04 0.742E-03
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-----------------------------------------------------------------------------------------------
-.174E+02 0.290E+02 0.172E+03 -.426E-12 0.338E-12 -.492E-12 0.174E+02 -.290E+02 -.173E+03 0.860E-02 0.100E-01 0.300E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09433 9.71999 15.15330 0.023021 -0.008356 -0.024739
3.48910 4.76969 15.15330 0.023021 -0.008356 -0.024739
6.81933 9.16595 21.21431 0.072822 0.002196 -0.049195
3.21410 4.21565 21.21431 0.072822 0.002196 -0.049195
3.18482 8.19175 19.00658 0.021186 0.040813 -0.035765
4.02544 1.40334 12.82924 0.005718 0.013716 -0.048816
6.79005 3.24146 19.00658 0.021186 0.040813 -0.035765
0.42020 6.35364 12.82924 0.005718 0.013716 -0.048816
0.81803 2.43624 18.83095 0.014934 -0.014278 -0.002246
6.54861 7.13238 12.21937 -0.014161 -0.015868 0.021499
4.42326 7.38653 18.83095 0.014934 -0.014278 -0.002246
2.94337 2.18209 12.21937 -0.014161 -0.015868 0.021499
3.20093 8.69139 20.49832 -0.009802 -0.012012 0.068091
4.26565 0.10425 12.20016 0.022221 -0.079640 -0.015549
6.80617 3.74109 20.49832 -0.009802 -0.012012 0.068091
0.66042 5.05455 12.20016 0.022221 -0.079640 -0.015549
3.14366 9.38121 18.18727 -0.009135 0.044042 -0.044538
3.63113 1.10246 14.30213 -0.010618 -0.047441 0.030445
6.74890 4.43091 18.18727 -0.009135 0.044042 -0.044538
0.02589 6.05275 14.30213 -0.010618 -0.047441 0.030445
2.00554 7.31050 18.84251 0.009850 -0.036447 0.034409
5.28573 2.22927 12.87007 -0.026963 -0.000192 0.021203
5.61077 2.36021 18.84251 0.009850 -0.036447 0.034409
1.68049 7.17956 12.87007 -0.026963 -0.000192 0.021203
1.19578 0.61385 16.61085 -0.022689 0.007308 0.007070
5.60319 8.70510 14.05877 0.043906 -0.010367 0.013644
4.80102 5.56414 16.61085 -0.022689 0.007308 0.007070
1.99796 3.75481 14.05877 0.043906 -0.010367 0.013644
1.88267 4.97724 16.55772 -0.022113 -0.011973 -0.034717
4.95420 4.67821 13.82710 0.015214 -0.002327 -0.007979
5.48791 0.02694 16.55772 -0.022113 -0.011973 -0.034717
1.34896 9.62851 13.82710 0.015214 -0.002327 -0.007979
0.64542 7.82411 15.96550 0.011378 0.032997 0.032306
6.85317 1.90335 14.80528 -0.016782 0.004310 0.034975
4.25066 2.87382 15.96550 0.011378 0.032997 0.032306
3.24794 6.85365 14.80528 -0.016782 0.004310 0.034975
1.17256 0.59624 20.70329 0.030577 0.007389 -0.047559
1.11517 7.85004 21.95665 0.002610 0.017944 0.008501
4.77779 5.54654 20.70329 0.030577 0.007389 -0.047559
4.72041 2.89975 21.95665 0.002610 0.017944 0.008501
1.63704 5.51277 20.64902 0.008648 -0.009463 0.034288
1.72017 2.96070 21.97953 -0.024105 0.001007 0.017542
5.24227 0.56247 20.64902 0.008648 -0.009463 0.034288
5.32540 7.91099 21.97953 -0.024105 0.001007 0.017542
3.14314 5.26633 23.08301 0.026626 -0.059632 0.009091
3.23842 3.40805 19.37848 -0.012125 0.003446 -0.008361
6.74838 0.31603 23.08301 0.026626 -0.059632 0.009091
6.84366 8.35835 19.37848 -0.012125 0.003446 -0.008361
1.00879 1.41619 17.12713 0.012261 0.005134 -0.008146
5.99939 8.04074 13.39450 0.048301 -0.037581 -0.040631
4.61402 6.36648 17.12713 0.012261 0.005134 -0.008146
2.39416 3.09045 13.39450 0.048301 -0.037581 -0.040631
1.90664 0.13390 17.08029 -0.008708 0.000228 0.008260
5.05287 9.24644 13.39533 0.013701 0.000999 0.035885
5.51187 5.08420 17.08029 -0.008708 0.000228 0.008260
1.44763 4.29615 13.39533 0.013701 0.000999 0.035885
1.16182 4.61346 16.00259 -0.042204 0.039841 -0.060376
5.80485 5.17401 13.96937 0.005669 0.016093 0.017266
4.76706 9.56376 16.00259 -0.042204 0.039841 -0.060376
2.19961 0.22372 13.96937 0.005669 0.016093 0.017266
1.62219 5.91618 16.66847 -0.008368 0.009338 -0.001626
5.12583 3.87892 13.25926 -0.012846 -0.012664 0.005235
5.22743 0.96588 16.66847 -0.008368 0.009338 -0.001626
1.52060 8.82922 13.25926 -0.012846 -0.012664 0.005235
1.58342 7.88503 15.67269 -0.023093 0.023224 0.016867
6.24386 2.00943 13.96813 0.005661 0.014282 -0.000198
5.18865 2.93474 15.67269 -0.023093 0.023224 0.016867
2.63863 6.95973 13.96813 0.005661 0.014282 -0.000198
0.29631 7.10308 15.28619 -0.018005 0.027170 0.007698
0.47814 2.36431 14.56206 0.016812 0.018828 -0.011509
3.90155 2.15279 15.28619 -0.018005 0.027170 0.007698
4.08338 7.31460 14.56206 0.016812 0.018828 -0.011509
1.03207 1.19134 19.89873 -0.011692 -0.002995 0.031739
1.05228 6.94013 21.56047 -0.005004 -0.004540 -0.000954
4.63731 6.14164 19.89873 -0.011692 -0.002995 0.031739
4.65752 1.98984 21.56047 -0.005004 -0.004540 -0.000954
1.98470 0.05472 20.50738 -0.005868 -0.014847 -0.006342
1.96029 8.16946 21.52357 -0.047759 -0.003973 0.005176
5.58993 5.00501 20.50738 -0.005868 -0.014847 -0.006342
5.56553 3.21917 21.52357 -0.047759 -0.003973 0.005176
0.82801 4.96448 20.46070 -0.022513 0.006556 -0.031019
0.87292 3.23334 21.52695 0.016985 0.000217 0.011308
4.43325 0.01418 20.46070 -0.022513 0.006556 -0.031019
4.47815 8.18363 21.52695 0.016985 0.000217 0.011308
1.80255 6.09574 19.83288 -0.016970 -0.003704 -0.026390
1.74676 1.99904 21.74180 0.000786 0.029358 -0.008317
5.40778 1.14545 19.83288 -0.016970 -0.003704 -0.026390
5.35200 6.94933 21.74180 0.000786 0.029358 -0.008317
2.63509 6.09831 23.09297 -0.031873 0.038694 -0.025645
2.42301 3.21568 18.86072 -0.010383 -0.000358 0.005502
6.24032 1.14802 23.09297 -0.031873 0.038694 -0.025645
6.02824 8.16597 18.86072 -0.010383 -0.000358 0.005502
6.36187 9.65650 23.77734 -0.015530 -0.032809 0.066237
0.41870 8.03907 18.87155 0.020425 0.016339 -0.003619
2.75664 4.70620 23.77734 -0.015530 -0.032809 0.066237
4.02393 3.08877 18.87155 0.020425 0.016339 -0.003619
-----------------------------------------------------------------------------------
total drift: -0.006346 -0.003034 0.016048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0650962991 eV
energy without entropy= -505.0650962991 energy(sigma->0) = -505.06509630
d Force = 0.3628231E-02[ 0.216E-02, 0.510E-02] d Energy = 0.3612332E-02 0.159E-04
d Force =-0.1393681E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1393681E+01-0.805E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003612 1 .order -0.003628 -0.005101 -0.002156
(g-gl).g = 0.149E-01 g.g = 0.152E-01 gl.gl = 0.187E-01
g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho =-0.217E-04
gamma = 0.79802
trial = 0.33542
opt step = 0.58099 (harmonic = 0.58099) maximal distance =0.00405170
next E = -505.065901 (d E = -0.00442)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2438942E-03 (-0.2973944E-01)
number of electron 320.0000007 magnetization
augmentation part 24.2983616 magnetization
free energy = -0.499661994376E+03 energy without entropy= -0.499661994376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6338595E-03 (-0.7706931E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2976460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
1.1589
free energy = -0.499662628235E+03 energy without entropy= -0.499662628235E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6979050E-04 (-0.2364599E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2984051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
1.0273 1.7612
free energy = -0.499662558445E+03 energy without entropy= -0.499662558445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1410690E-04 (-0.9281661E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2985175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
2.3198 1.0630 1.0630
free energy = -0.499662544338E+03 energy without entropy= -0.499662544338E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2980196E-05 (-0.2406727E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2985175 magnetization
free energy = -0.499662541358E+03 energy without entropy= -0.499662541358E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5972 2 -41.5972 3 -44.5892 4 -44.5892 5 -99.9982
6 -96.3562 7 -99.9982 8 -96.3562 9 -79.7618 10 -75.8573
11 -79.7618 12 -75.8573 13 -80.1269 14 -75.8501 15 -80.1269
16 -75.8501 17 -79.3145 18 -76.3379 19 -79.3145 20 -76.3379
21 -79.6972 22 -76.2157 23 -79.6972 24 -76.2157 25 -78.4031
26 -76.9036 27 -78.4031 28 -76.9036 29 -78.5164 30 -76.7716
31 -78.5164 32 -76.7716 33 -77.4512 34 -77.3137 35 -77.4512
36 -77.3137 37 -80.7023 38 -80.6236 39 -80.7023 40 -80.6236
41 -80.6612 42 -80.5694 43 -80.6612 44 -80.5694 45 -81.4865
46 -79.8288 47 -81.4865 48 -79.8288 49 -42.3842 50 -39.7579
51 -42.3842 52 -39.7579 53 -42.1543 54 -39.8015 55 -42.1543
56 -39.8015 57 -42.1526 58 -40.1247 59 -42.1526 60 -40.1247
61 -42.1919 62 -40.0116 63 -42.1919 64 -40.0116 65 -41.4005
66 -39.7973 67 -41.4005 68 -39.7973 69 -39.9117 70 -41.0165
71 -39.9117 72 -41.0165 73 -43.6288 74 -44.1027 75 -43.6288
76 -44.1027 77 -44.1008 78 -43.9799 79 -44.1008 80 -43.9799
81 -44.0744 82 -43.9778 83 -44.0744 84 -43.9778 85 -43.4518
86 -44.0597 87 -43.4518 88 -44.0597 89 -45.2881 90 -43.2274
91 -45.2881 92 -43.2274 93 -45.3094 94 -43.1507 95 -45.3094
96 -43.1507
E-fermi : -2.0173 XC(G=0): -4.2202 alpha+bet : -3.1374
Fermi energy: -2.0172797124
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4718 2.00000
2 -28.4534 2.00000
3 -26.2081 2.00000
4 -26.1951 2.00000
5 -25.6510 2.00000
6 -25.5542 2.00000
7 -25.4639 2.00000
8 -25.3836 2.00000
9 -25.3762 2.00000
10 -25.1339 2.00000
11 -25.0258 2.00000
12 -24.9736 2.00000
13 -24.8449 2.00000
14 -24.8207 2.00000
15 -24.5528 2.00000
16 -24.5424 2.00000
17 -24.3280 2.00000
18 -24.3077 2.00000
19 -24.2633 2.00000
20 -24.2363 2.00000
21 -24.0755 2.00000
22 -23.9910 2.00000
23 -23.2764 2.00000
24 -23.2574 2.00000
25 -23.1301 2.00000
26 -23.1266 2.00000
27 -22.1441 2.00000
28 -22.1389 2.00000
29 -21.8733 2.00000
30 -21.8718 2.00000
31 -21.6124 2.00000
32 -21.4798 2.00000
33 -21.4430 2.00000
34 -21.3619 2.00000
35 -20.7654 2.00000
36 -20.5913 2.00000
37 -20.5833 2.00000
38 -20.5131 2.00000
39 -20.4223 2.00000
40 -20.3823 2.00000
41 -14.7558 2.00000
42 -14.3818 2.00000
43 -14.0235 2.00000
44 -13.9882 2.00000
45 -13.7954 2.00000
46 -13.6789 2.00000
47 -13.4250 2.00000
48 -13.1049 2.00000
49 -12.8621 2.00000
50 -12.7575 2.00000
51 -12.7553 2.00000
52 -12.7289 2.00000
53 -12.5397 2.00000
54 -12.5146 2.00000
55 -11.9392 2.00000
56 -11.7550 2.00000
57 -11.7436 2.00000
58 -11.5727 2.00000
59 -11.5395 2.00000
60 -11.1816 2.00000
61 -11.1541 2.00000
62 -11.1350 2.00000
63 -11.0774 2.00000
64 -10.9187 2.00000
65 -10.8896 2.00000
66 -10.8647 2.00000
67 -10.6814 2.00000
68 -10.6048 2.00000
69 -10.5081 2.00000
70 -10.4718 2.00000
71 -10.2993 2.00000
72 -10.2390 2.00000
73 -10.1510 2.00000
74 -10.1250 2.00000
75 -10.1075 2.00000
76 -9.9533 2.00000
77 -9.9407 2.00000
78 -9.7632 2.00000
79 -9.7070 2.00000
80 -9.6849 2.00000
81 -9.6428 2.00000
82 -9.5829 2.00000
83 -9.4040 2.00000
84 -9.2694 2.00000
85 -9.0148 2.00000
86 -8.8207 2.00000
87 -8.7777 2.00000
88 -8.5805 2.00000
89 -8.4568 2.00000
90 -8.4293 2.00000
91 -8.3962 2.00000
92 -8.3537 2.00000
93 -8.3069 2.00000
94 -8.2905 2.00000
95 -8.2205 2.00000
96 -8.2057 2.00000
97 -8.2030 2.00000
98 -8.0884 2.00000
99 -7.9995 2.00000
100 -7.9223 2.00000
101 -7.8911 2.00000
102 -7.8590 2.00000
103 -7.8457 2.00000
104 -7.8219 2.00000
105 -7.7831 2.00000
106 -7.7543 2.00000
107 -7.6864 2.00000
108 -7.6778 2.00000
109 -7.6491 2.00000
110 -7.5864 2.00000
111 -7.4926 2.00000
112 -7.4880 2.00000
113 -7.4369 2.00000
114 -7.4168 2.00000
115 -7.2913 2.00000
116 -7.1762 2.00000
117 -7.0302 2.00000
118 -6.8892 2.00000
119 -6.8618 2.00000
120 -6.7413 2.00000
121 -6.6570 2.00000
122 -6.6314 2.00000
123 -6.6254 2.00000
124 -6.5614 2.00000
125 -6.3798 2.00000
126 -6.3209 2.00000
127 -6.1967 2.00000
128 -6.1922 2.00000
129 -6.1483 2.00000
130 -6.1042 2.00000
131 -5.9657 2.00000
132 -5.9074 2.00000
133 -5.4372 2.00000
134 -5.3706 2.00000
135 -5.2447 2.00000
136 -5.1632 2.00000
137 -5.1352 2.00000
138 -5.0313 2.00000
139 -4.9451 2.00000
140 -4.7097 2.00000
141 -4.6290 2.00000
142 -4.5796 2.00000
143 -4.4552 2.00000
144 -4.4337 2.00000
145 -4.3242 2.00000
146 -4.3180 2.00000
147 -4.1221 2.00000
148 -4.1217 2.00000
149 -4.0869 2.00000
150 -4.0489 2.00000
151 -3.9680 2.00000
152 -3.9610 2.00000
153 -3.6490 2.00000
154 -3.5625 2.00000
155 -2.6534 2.00000
156 -2.6230 2.00000
157 -2.5374 2.00000
158 -2.4281 2.00000
159 -2.2905 2.00000
160 -2.2777 2.00000
161 -1.3193 0.00000
162 -0.0380 0.00000
163 0.1760 0.00000
164 0.5892 0.00000
165 1.1482 0.00000
166 1.3970 0.00000
167 1.8370 0.00000
168 1.9350 0.00000
169 2.0551 0.00000
170 2.1269 0.00000
171 2.1748 0.00000
172 2.3736 0.00000
173 2.5538 0.00000
174 2.5722 0.00000
175 2.7522 0.00000
176 2.9048 0.00000
177 2.9832 0.00000
178 3.0189 0.00000
179 3.0388 0.00000
180 3.1268 0.00000
181 3.1377 0.00000
182 3.2494 0.00000
183 3.3789 0.00000
184 3.4214 0.00000
185 3.4910 0.00000
186 3.5801 0.00000
187 3.7156 0.00000
188 3.7448 0.00000
189 3.8121 0.00000
190 3.8457 0.00000
191 3.9677 0.00000
192 4.0819 0.00000
193 4.1298 0.00000
194 4.1872 0.00000
195 4.2686 0.00000
196 4.2797 0.00000
197 4.2927 0.00000
198 4.4965 0.00000
199 4.4971 0.00000
200 4.6624 0.00000
201 4.8434 0.00000
202 5.0201 0.00000
203 5.0883 0.00000
204 5.1565 0.00000
205 5.1758 0.00000
206 5.2127 0.00000
207 5.2896 0.00000
208 5.3209 0.00000
209 5.4463 0.00000
210 5.4491 0.00000
211 5.4783 0.00000
212 5.5190 0.00000
213 5.5255 0.00000
214 5.6396 0.00000
215 5.6648 0.00000
216 5.7001 0.00000
217 5.7429 0.00000
218 5.7833 0.00000
219 5.8438 0.00000
220 5.8604 0.00000
221 5.8655 0.00000
222 5.9544 0.00000
223 6.0205 0.00000
224 6.0699 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4651 2.00000
2 -28.4559 2.00000
3 -26.2042 2.00000
4 -26.1977 2.00000
5 -25.6337 2.00000
6 -25.5886 2.00000
7 -25.4393 2.00000
8 -25.4014 2.00000
9 -25.3254 2.00000
10 -25.2059 2.00000
11 -25.0173 2.00000
12 -24.9919 2.00000
13 -24.8382 2.00000
14 -24.8261 2.00000
15 -24.6057 2.00000
16 -24.5931 2.00000
17 -24.3657 2.00000
18 -24.3496 2.00000
19 -24.1494 2.00000
20 -24.1287 2.00000
21 -24.0554 2.00000
22 -23.9923 2.00000
23 -23.2729 2.00000
24 -23.2634 2.00000
25 -23.1291 2.00000
26 -23.1273 2.00000
27 -22.1390 2.00000
28 -22.1368 2.00000
29 -21.9031 2.00000
30 -21.8996 2.00000
31 -21.5730 2.00000
32 -21.4886 2.00000
33 -21.4217 2.00000
34 -21.3644 2.00000
35 -20.7133 2.00000
36 -20.6240 2.00000
37 -20.5694 2.00000
38 -20.5346 2.00000
39 -20.4175 2.00000
40 -20.3992 2.00000
41 -14.7257 2.00000
42 -14.5557 2.00000
43 -14.0154 2.00000
44 -13.9964 2.00000
45 -13.7992 2.00000
46 -13.7283 2.00000
47 -13.2903 2.00000
48 -13.1795 2.00000
49 -13.0092 2.00000
50 -13.0055 2.00000
51 -12.7289 2.00000
52 -12.7003 2.00000
53 -12.4767 2.00000
54 -12.4204 2.00000
55 -11.8680 2.00000
56 -11.8386 2.00000
57 -11.5245 2.00000
58 -11.4454 2.00000
59 -11.4428 2.00000
60 -11.2031 2.00000
61 -11.1556 2.00000
62 -11.1353 2.00000
63 -11.0171 2.00000
64 -10.9468 2.00000
65 -10.8866 2.00000
66 -10.8735 2.00000
67 -10.7028 2.00000
68 -10.5705 2.00000
69 -10.4817 2.00000
70 -10.4492 2.00000
71 -10.2145 2.00000
72 -10.1795 2.00000
73 -10.1247 2.00000
74 -10.1007 2.00000
75 -10.0442 2.00000
76 -10.0017 2.00000
77 -9.9953 2.00000
78 -9.8947 2.00000
79 -9.7203 2.00000
80 -9.6457 2.00000
81 -9.6370 2.00000
82 -9.5373 2.00000
83 -9.3618 2.00000
84 -9.3062 2.00000
85 -9.0067 2.00000
86 -8.8901 2.00000
87 -8.7428 2.00000
88 -8.6221 2.00000
89 -8.5166 2.00000
90 -8.4716 2.00000
91 -8.3353 2.00000
92 -8.3052 2.00000
93 -8.2836 2.00000
94 -8.2479 2.00000
95 -8.2048 2.00000
96 -8.1931 2.00000
97 -8.1399 2.00000
98 -8.0450 2.00000
99 -8.0250 2.00000
100 -7.9866 2.00000
101 -7.9548 2.00000
102 -7.9252 2.00000
103 -7.9184 2.00000
104 -7.8949 2.00000
105 -7.7825 2.00000
106 -7.7317 2.00000
107 -7.6975 2.00000
108 -7.6365 2.00000
109 -7.6137 2.00000
110 -7.5859 2.00000
111 -7.4854 2.00000
112 -7.4851 2.00000
113 -7.4534 2.00000
114 -7.4466 2.00000
115 -7.3866 2.00000
116 -7.3365 2.00000
117 -6.9486 2.00000
118 -6.9294 2.00000
119 -6.7951 2.00000
120 -6.7165 2.00000
121 -6.6652 2.00000
122 -6.6445 2.00000
123 -6.5628 2.00000
124 -6.5238 2.00000
125 -6.3689 2.00000
126 -6.3351 2.00000
127 -6.2603 2.00000
128 -6.2437 2.00000
129 -6.1247 2.00000
130 -6.1026 2.00000
131 -6.0218 2.00000
132 -6.0014 2.00000
133 -5.4541 2.00000
134 -5.4130 2.00000
135 -5.2321 2.00000
136 -5.1746 2.00000
137 -5.0654 2.00000
138 -5.0197 2.00000
139 -4.8830 2.00000
140 -4.7731 2.00000
141 -4.6252 2.00000
142 -4.6111 2.00000
143 -4.4658 2.00000
144 -4.4601 2.00000
145 -4.3485 2.00000
146 -4.3470 2.00000
147 -4.1532 2.00000
148 -4.1393 2.00000
149 -4.0603 2.00000
150 -3.9993 2.00000
151 -3.9709 2.00000
152 -3.9507 2.00000
153 -3.6219 2.00000
154 -3.5762 2.00000
155 -2.6390 2.00000
156 -2.6256 2.00000
157 -2.5089 2.00000
158 -2.4535 2.00000
159 -2.2927 2.00000
160 -2.2849 2.00000
161 -0.9528 0.00000
162 -0.2073 0.00000
163 0.5147 0.00000
164 0.7231 0.00000
165 0.8630 0.00000
166 1.4344 0.00000
167 1.5669 0.00000
168 1.8103 0.00000
169 1.9399 0.00000
170 2.1059 0.00000
171 2.2901 0.00000
172 2.4709 0.00000
173 2.5576 0.00000
174 2.6154 0.00000
175 2.6972 0.00000
176 2.8056 0.00000
177 2.9567 0.00000
178 3.0087 0.00000
179 3.1358 0.00000
180 3.2122 0.00000
181 3.2332 0.00000
182 3.2718 0.00000
183 3.4119 0.00000
184 3.4631 0.00000
185 3.5413 0.00000
186 3.5824 0.00000
187 3.5993 0.00000
188 3.6460 0.00000
189 3.8145 0.00000
190 3.9858 0.00000
191 4.0144 0.00000
192 4.0548 0.00000
193 4.2903 0.00000
194 4.3107 0.00000
195 4.3541 0.00000
196 4.4236 0.00000
197 4.4532 0.00000
198 4.5362 0.00000
199 4.6368 0.00000
200 4.7109 0.00000
201 4.7916 0.00000
202 4.8580 0.00000
203 4.9327 0.00000
204 5.0525 0.00000
205 5.0968 0.00000
206 5.1294 0.00000
207 5.1903 0.00000
208 5.2633 0.00000
209 5.3161 0.00000
210 5.3529 0.00000
211 5.4105 0.00000
212 5.4564 0.00000
213 5.6049 0.00000
214 5.6231 0.00000
215 5.6986 0.00000
216 5.7165 0.00000
217 5.7929 0.00000
218 5.8319 0.00000
219 5.8569 0.00000
220 5.8623 0.00000
221 5.9124 0.00000
222 5.9556 0.00000
223 6.0308 0.00000
224 6.1238 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288606
Edisp (eV): -5.40332
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81118.78446 81602.50613-88192.96518 -431.50059 240.09292 462.38896
Hartree 85906.34514 86253.62947-80381.37098 -264.67229 105.26822 265.65421
E(xc) -1471.46714 -1470.68943 -1474.02289 -0.72100 0.67982 1.45135
Local ************************164212.90719 672.97598 -307.03797 -692.21988
n-local -842.65977 -835.37384 -858.89098 -2.74019 -2.69420 1.53508
augment 208.06525 208.09341 219.78873 1.40589 -2.54781 -2.16733
Kinetic 6084.98811 6073.25536 6265.86601 23.36699 -32.98822 -37.41519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86214 -6.83399 -5.98810 0.16221 -0.09024 0.01022
-------------------------------------------------------------------------------------
Total 5.59369 3.11013 -1.93755 -1.72299 0.68251 -0.76258
in kB 4.82849 2.68467 -1.67250 -1.48729 0.58914 -0.65826
external pressure = 1.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.261E+02 0.242E+02 0.761E+02 -.281E+02 -.279E+02 -.795E+02 0.200E+01 0.374E+01 0.341E+01 -.724E-04 0.219E-03 0.148E-02
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-----------------------------------------------------------------------------------------------
-.175E+02 0.284E+02 0.173E+03 -.213E-12 0.174E-12 -.135E-11 0.174E+02 -.284E+02 -.173E+03 0.568E-02 0.690E-02 0.283E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09434 9.72141 15.15314 0.020139 -0.016938 -0.030408
3.48911 4.77112 15.15314 0.020139 -0.016938 -0.030408
6.81847 9.16585 21.21440 0.083327 0.005958 -0.049980
3.21324 4.21556 21.21440 0.083327 0.005958 -0.049980
3.18568 8.19188 19.00770 -0.055534 0.095857 -0.113341
4.02496 1.40167 12.83031 0.005731 0.070948 -0.100768
6.79092 3.24158 19.00770 -0.055534 0.095857 -0.113341
0.41973 6.35196 12.83031 0.005731 0.070948 -0.100768
0.81716 2.43671 18.83133 0.078817 -0.042469 -0.004021
6.54794 7.13007 12.21864 -0.001933 -0.025154 0.038613
4.42240 7.38700 18.83133 0.078817 -0.042469 -0.004021
2.94270 2.17978 12.21864 -0.001933 -0.025154 0.038613
3.20112 8.69162 20.49787 -0.004182 -0.006768 0.100767
4.26609 0.10346 12.20074 0.026306 -0.101861 -0.016016
6.80635 3.74132 20.49787 -0.004182 -0.006768 0.100767
0.66086 5.05375 12.20074 0.026306 -0.101861 -0.016016
3.14313 9.38158 18.18690 0.000251 0.005070 -0.006960
3.63129 1.10268 14.30186 -0.022892 -0.066258 0.069513
6.74836 4.43128 18.18690 0.000251 0.005070 -0.006960
0.02605 6.05297 14.30186 -0.022892 -0.066258 0.069513
2.00635 7.31048 18.84252 0.008631 -0.036576 0.044208
5.28485 2.22884 12.87075 -0.025095 -0.002040 0.025104
5.61158 2.36018 18.84252 0.008631 -0.036576 0.044208
1.67961 7.17913 12.87075 -0.025095 -0.002040 0.025104
1.19533 0.61349 16.61100 -0.040479 0.038722 0.014711
5.60490 8.70457 14.05793 0.044128 -0.009589 0.021799
4.80056 5.56378 16.61100 -0.040479 0.038722 0.014711
1.99967 3.75427 14.05793 0.044128 -0.009589 0.021799
1.88134 4.97694 16.55630 -0.009405 -0.004987 -0.027325
4.95435 4.67864 13.82728 0.002895 -0.033316 -0.022166
5.48657 0.02665 16.55630 -0.009405 -0.004987 -0.027325
1.34912 9.62894 13.82728 0.002895 -0.033316 -0.022166
0.64486 7.82468 15.96569 0.013115 0.046977 0.050661
6.85378 1.90382 14.80531 -0.017553 0.001965 0.048818
4.25009 2.87438 15.96569 0.013115 0.046977 0.050661
3.24854 6.85411 14.80531 -0.017553 0.001965 0.048818
1.17347 0.59591 20.70324 0.008211 0.027307 -0.049103
1.11508 7.84992 21.95704 -0.008566 0.015304 0.011243
4.77870 5.54620 20.70324 0.008211 0.027307 -0.049103
4.72031 2.89962 21.95704 -0.008566 0.015304 0.011243
1.63638 5.51290 20.64877 0.017995 -0.011349 0.043410
1.72061 2.96141 21.97987 -0.040118 -0.009465 0.007670
5.24162 0.56260 20.64877 0.017995 -0.011349 0.043410
5.32585 7.91170 21.97987 -0.040118 -0.009465 0.007670
3.14292 5.26627 23.08334 0.037816 -0.151252 0.048504
3.23896 3.40827 19.37857 -0.055490 -0.001026 -0.023081
6.74815 0.31597 23.08334 0.037816 -0.151252 0.048504
6.84419 8.35856 19.37857 -0.055490 -0.001026 -0.023081
1.00893 1.41683 17.12683 0.016593 -0.014908 -0.022431
6.00059 8.03975 13.39359 0.047721 -0.036599 -0.044212
4.61416 6.36713 17.12683 0.016593 -0.014908 -0.022431
2.39535 3.08946 13.39359 0.047721 -0.036599 -0.044212
1.90603 0.13392 17.08032 0.005257 -0.010230 0.017813
5.05431 9.24607 13.39500 0.012754 -0.000254 0.030170
5.51126 5.08421 17.08032 0.005257 -0.010230 0.017813
1.44907 4.29578 13.39500 0.012754 -0.000254 0.030170
1.16051 4.61505 16.00035 -0.050529 0.035366 -0.067601
5.80468 5.17355 13.96982 0.022931 0.028931 0.019439
4.76574 9.56534 16.00035 -0.050529 0.035366 -0.067601
2.19945 0.22325 13.96982 0.022931 0.028931 0.019439
1.62228 5.91609 16.66837 -0.009655 0.008306 -0.000483
5.12642 3.87867 13.25951 -0.021243 -0.000458 0.015961
5.22751 0.96579 16.66837 -0.009655 0.008306 -0.000483
1.52119 8.82896 13.25951 -0.021243 -0.000458 0.015961
1.58287 7.88592 15.67352 -0.018258 0.022354 0.013329
6.24389 2.00951 13.96898 -0.000548 0.018223 -0.013792
5.18810 2.93562 15.67352 -0.018258 0.022354 0.013329
2.63865 6.95980 13.96898 -0.000548 0.018223 -0.013792
0.29605 7.10448 15.28754 -0.022575 0.016549 -0.005532
0.47855 2.36498 14.56224 0.020629 0.021093 -0.016374
3.90128 2.15418 15.28754 -0.022575 0.016549 -0.005532
4.08378 7.31527 14.56224 0.020629 0.021093 -0.016374
1.03268 1.19126 19.89881 -0.013218 -0.006811 0.037355
1.05198 6.94008 21.56070 -0.004723 -0.004702 -0.001762
4.63792 6.14156 19.89881 -0.013218 -0.006811 0.037355
4.65721 1.98979 21.56070 -0.004723 -0.004702 -0.001762
1.98493 0.05491 20.50627 0.010844 -0.027933 -0.007422
1.95940 8.16948 21.52356 -0.037474 -0.000282 0.002498
5.59017 5.00520 20.50627 0.010844 -0.027933 -0.007422
5.56464 3.21919 21.52356 -0.037474 -0.000282 0.002498
0.82777 4.96438 20.46042 -0.028192 0.006065 -0.033815
0.87313 3.23430 21.52707 0.027668 -0.006335 0.018825
4.43301 0.01408 20.46042 -0.028192 0.006065 -0.033815
4.47836 8.18460 21.52707 0.027668 -0.006335 0.018825
1.80260 6.09546 19.83260 -0.017544 0.003587 -0.032998
1.74715 1.99945 21.74215 -0.000380 0.039691 -0.006326
5.40783 1.14516 19.83260 -0.017544 0.003587 -0.032998
5.35239 6.94975 21.74215 -0.000380 0.039691 -0.006326
2.63521 6.09694 23.09229 -0.066762 0.091611 -0.020102
2.42321 3.21529 18.86023 0.011883 0.008103 0.024454
6.24044 1.14664 23.09229 -0.066762 0.091611 -0.020102
6.02844 8.16558 18.86023 0.011883 0.008103 0.024454
6.36166 9.65554 23.77879 0.008295 0.007514 0.019399
0.41833 8.03928 18.87101 0.040409 0.012056 -0.008242
2.75643 4.70525 23.77879 0.008295 0.007514 0.019399
4.02357 3.08898 18.87101 0.040409 0.012056 -0.008242
-----------------------------------------------------------------------------------
total drift: -0.005357 -0.002137 0.007778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0658611990 eV
energy without entropy= -505.0658611990 energy(sigma->0) = -505.06586120
d Force = 0.7783549E-03[-0.217E-04, 0.158E-02] d Energy = 0.7648999E-03 0.135E-04
d Force =-0.1021788E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1021785E+01-0.322E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2414883E-02 (-0.3703317E-01)
number of electron 320.0000004 magnetization
augmentation part 24.2974910 magnetization
free energy = -0.499664959221E+03 energy without entropy= -0.499664959221E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6947596E-03 (-0.8144851E-03)
number of electron 320.0000004 magnetization
augmentation part 24.2978539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
free energy = -0.499665653980E+03 energy without entropy= -0.499665653980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6230096E-04 (-0.1911862E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2977941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
0.9360 1.7756
free energy = -0.499665591679E+03 energy without entropy= -0.499665591679E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9573261E-05 (-0.1442155E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2977692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.0630 0.9493 0.9493
free energy = -0.499665582106E+03 energy without entropy= -0.499665582106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5030306E-06 (-0.2393136E-05)
number of electron 320.0000004 magnetization
augmentation part 24.2977692 magnetization
free energy = -0.499665582609E+03 energy without entropy= -0.499665582609E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3555 7-100.0000 8 -96.3555 9 -79.7599 10 -75.8613
11 -79.7599 12 -75.8613 13 -80.1279 14 -75.8448 15 -80.1279
16 -75.8448 17 -79.3231 18 -76.3335 19 -79.3231 20 -76.3335
21 -79.6943 22 -76.2165 23 -79.6943 24 -76.2165 25 -78.4057
26 -76.8985 27 -78.4057 28 -76.8985 29 -78.5155 30 -76.7711
31 -78.5155 32 -76.7711 33 -77.4561 34 -77.3159 35 -77.4561
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41 -80.6611 42 -80.5718 43 -80.6611 44 -80.5718 45 -81.4852
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51 -42.3886 52 -39.7477 53 -42.1555 54 -39.7958 55 -42.1555
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61 -42.1906 62 -40.0105 63 -42.1906 64 -40.0105 65 -41.4088
66 -39.7990 67 -41.4088 68 -39.7990 69 -39.9216 70 -41.0131
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86 -44.0640 87 -43.4463 88 -44.0640 89 -45.2747 90 -43.2304
91 -45.2747 92 -43.2304 93 -45.3042 94 -43.1512 95 -45.3042
96 -43.1512
E-fermi : -2.0249 XC(G=0): -4.2212 alpha+bet : -3.1374
Fermi energy: -2.0248884213
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288616
Edisp (eV): -5.40357
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81116.50692 81600.62640-88191.07619 -432.37627 240.06401 464.21410
Hartree 85904.40511 86251.86491-80379.94770 -265.25596 105.60917 266.33728
E(xc) -1471.45464 -1470.67349 -1474.00798 -0.72182 0.67897 1.45658
Local ************************164209.76719 674.43262 -307.38098 -694.50004
n-local -842.65216 -835.34903 -858.84253 -2.76535 -2.71815 1.55150
augment 208.07564 208.08881 219.77173 1.40714 -2.55275 -2.17914
Kinetic 6085.17534 6073.15623 6265.56837 23.42843 -32.99325 -37.63217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86232 -6.83241 -5.98889 0.16170 -0.09134 0.01199
-------------------------------------------------------------------------------------
Total 5.67462 2.97228 -2.01735 -1.68950 0.61568 -0.73989
in kB 4.89834 2.56568 -1.74138 -1.45838 0.53146 -0.63868
external pressure = 1.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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0.832E+01 -.604E+02 -.175E+02 -.100E+02 0.674E+02 0.218E+02 0.172E+01 -.699E+01 -.430E+01 0.128E-03 -.211E-03 0.168E-03
-.505E+01 0.247E+02 0.172E+03 0.756E+01 -.291E+02 -.176E+03 -.248E+01 0.430E+01 0.428E+01 0.122E-03 -.393E-04 0.350E-03
-.474E+02 0.261E+02 -.111E+02 0.534E+02 -.303E+02 0.149E+02 -.600E+01 0.415E+01 -.377E+01 -.126E-04 0.596E-04 0.246E-03
0.238E+02 -.121E+02 0.173E+03 -.275E+02 0.157E+02 -.177E+03 0.368E+01 -.351E+01 0.436E+01 -.715E-04 0.137E-03 0.346E-03
-.474E+02 0.261E+02 -.111E+02 0.534E+02 -.303E+02 0.149E+02 -.600E+01 0.415E+01 -.377E+01 -.126E-04 0.596E-04 0.246E-03
0.238E+02 -.121E+02 0.173E+03 -.275E+02 0.157E+02 -.177E+03 0.368E+01 -.351E+01 0.436E+01 -.715E-04 0.137E-03 0.346E-03
0.582E+02 0.363E+02 0.800E+02 -.643E+02 -.394E+02 -.848E+02 0.600E+01 0.318E+01 0.473E+01 -.116E-03 -.133E-03 0.385E-03
-.367E+02 -.225E+02 0.109E+03 0.431E+02 0.264E+02 -.108E+03 -.637E+01 -.385E+01 -.114E+01 -.755E-04 -.712E-06 0.524E-03
0.582E+02 0.363E+02 0.800E+02 -.643E+02 -.394E+02 -.848E+02 0.600E+01 0.318E+01 0.473E+01 -.116E-03 -.133E-03 0.385E-03
-.367E+02 -.225E+02 0.109E+03 0.431E+02 0.264E+02 -.108E+03 -.637E+01 -.385E+01 -.114E+01 -.755E-04 -.645E-06 0.524E-03
0.188E+02 -.632E+02 0.699E+01 -.209E+02 0.711E+02 -.592E+01 0.205E+01 -.786E+01 -.105E+01 -.251E-03 0.410E-03 0.326E-03
-.135E+02 0.295E+02 0.193E+03 0.147E+02 -.355E+02 -.197E+03 -.118E+01 0.603E+01 0.439E+01 -.367E-04 -.294E-04 0.369E-03
0.188E+02 -.632E+02 0.699E+01 -.209E+02 0.711E+02 -.592E+01 0.205E+01 -.786E+01 -.105E+01 -.251E-03 0.410E-03 0.326E-03
-.135E+02 0.295E+02 0.193E+03 0.147E+02 -.355E+02 -.197E+03 -.118E+01 0.603E+01 0.439E+01 -.367E-04 -.295E-04 0.369E-03
-.720E+02 -.122E+02 0.663E+02 0.796E+02 0.127E+02 -.686E+02 -.766E+01 -.530E+00 0.234E+01 -.175E-03 0.762E-04 0.452E-03
0.182E+01 -.519E+01 0.156E+03 -.515E+01 0.575E+01 -.161E+03 0.335E+01 -.536E+00 0.459E+01 -.415E-04 0.114E-04 0.277E-03
-.720E+02 -.122E+02 0.663E+02 0.796E+02 0.127E+02 -.686E+02 -.766E+01 -.530E+00 0.234E+01 -.175E-03 0.762E-04 0.452E-03
0.182E+01 -.519E+01 0.156E+03 -.515E+01 0.575E+01 -.161E+03 0.335E+01 -.536E+00 0.459E+01 -.416E-04 0.113E-04 0.277E-03
0.261E+02 0.243E+02 0.762E+02 -.282E+02 -.281E+02 -.796E+02 0.201E+01 0.376E+01 0.343E+01 0.761E-04 0.657E-04 0.578E-03
-.594E+02 -.336E+02 0.114E+03 0.662E+02 0.374E+02 -.116E+03 -.682E+01 -.376E+01 0.191E+01 0.373E-04 -.412E-04 0.494E-03
0.261E+02 0.243E+02 0.762E+02 -.282E+02 -.281E+02 -.796E+02 0.201E+01 0.376E+01 0.343E+01 0.762E-04 0.658E-04 0.578E-03
-.594E+02 -.336E+02 0.114E+03 0.662E+02 0.374E+02 -.116E+03 -.682E+01 -.376E+01 0.191E+01 0.373E-04 -.413E-04 0.494E-03
0.122E+01 -.197E+02 -.452E+02 -.227E+01 0.239E+02 0.396E+02 0.104E+01 -.419E+01 0.560E+01 0.160E-03 -.724E-05 -.306E-03
0.198E+02 0.604E+02 -.142E+03 -.204E+02 -.674E+02 0.140E+03 0.548E+00 0.700E+01 0.295E+01 -.875E-04 0.183E-03 -.141E-03
0.122E+01 -.197E+02 -.452E+02 -.227E+01 0.239E+02 0.396E+02 0.104E+01 -.419E+01 0.560E+01 0.160E-03 -.726E-05 -.306E-03
0.198E+02 0.604E+02 -.142E+03 -.204E+02 -.674E+02 0.140E+03 0.548E+00 0.700E+01 0.295E+01 -.875E-04 0.183E-03 -.141E-03
-.493E+02 0.154E+02 -.109E+03 0.555E+02 -.196E+02 0.108E+03 -.620E+01 0.412E+01 0.141E+01 0.410E-04 -.123E-04 -.304E-03
-.481E+02 -.203E+02 -.150E+03 0.543E+02 0.227E+02 0.147E+03 -.623E+01 -.243E+01 0.309E+01 -.150E-03 0.328E-04 -.169E-03
-.493E+02 0.154E+02 -.109E+03 0.555E+02 -.196E+02 0.108E+03 -.620E+01 0.412E+01 0.141E+01 0.410E-04 -.123E-04 -.304E-03
-.481E+02 -.203E+02 -.150E+03 0.543E+02 0.227E+02 0.147E+03 -.623E+01 -.243E+01 0.309E+01 -.150E-03 0.329E-04 -.169E-03
0.483E+02 0.158E+02 -.106E+03 -.545E+02 -.199E+02 0.104E+03 0.614E+01 0.414E+01 0.134E+01 -.895E-04 -.608E-04 -.261E-03
0.496E+02 -.160E+02 -.147E+03 -.559E+02 0.181E+02 0.144E+03 0.634E+01 -.211E+01 0.329E+01 0.254E-03 -.470E-04 -.848E-04
0.483E+02 0.158E+02 -.106E+03 -.545E+02 -.199E+02 0.104E+03 0.614E+01 0.414E+01 0.134E+01 -.894E-04 -.608E-04 -.261E-03
0.496E+02 -.160E+02 -.147E+03 -.559E+02 0.181E+02 0.144E+03 0.634E+01 -.211E+01 0.329E+01 0.254E-03 -.470E-04 -.848E-04
-.282E+01 -.145E+02 -.423E+02 0.395E+01 0.183E+02 0.368E+02 -.116E+01 -.384E+01 0.541E+01 -.101E-03 -.226E-04 -.242E-03
-.148E+02 0.675E+02 -.160E+03 0.150E+02 -.750E+02 0.158E+03 -.242E+00 0.757E+01 0.176E+01 0.792E-04 0.225E-03 -.146E-03
-.282E+01 -.145E+02 -.423E+02 0.395E+01 0.183E+02 0.368E+02 -.116E+01 -.384E+01 0.541E+01 -.101E-03 -.226E-04 -.242E-03
-.148E+02 0.675E+02 -.160E+03 0.150E+02 -.750E+02 0.158E+03 -.242E+00 0.757E+01 0.176E+01 0.792E-04 0.225E-03 -.146E-03
0.392E+02 -.701E+02 -.193E+03 -.434E+02 0.774E+02 0.193E+03 0.421E+01 -.725E+01 0.646E-01 -.128E-03 0.105E-03 -.355E-05
0.395E+02 0.104E+02 -.278E+01 -.461E+02 -.119E+02 -.139E+01 0.664E+01 0.151E+01 0.417E+01 0.293E-04 -.502E-04 0.511E-04
0.392E+02 -.701E+02 -.193E+03 -.434E+02 0.774E+02 0.193E+03 0.421E+01 -.725E+01 0.646E-01 -.128E-03 0.105E-03 -.356E-05
0.395E+02 0.104E+02 -.278E+01 -.461E+02 -.119E+02 -.139E+01 0.664E+01 0.151E+01 0.417E+01 0.293E-04 -.502E-04 0.511E-04
0.312E+02 0.460E+02 -.247E+03 -.344E+02 -.510E+02 0.253E+03 0.316E+01 0.500E+01 -.598E+01 0.102E-03 -.468E-04 -.229E-03
-.331E+02 0.198E+02 -.607E+01 0.394E+02 -.223E+02 0.200E+01 -.630E+01 0.251E+01 0.404E+01 -.368E-04 -.146E-04 -.151E-04
0.312E+02 0.460E+02 -.247E+03 -.344E+02 -.510E+02 0.253E+03 0.316E+01 0.500E+01 -.598E+01 0.102E-03 -.468E-04 -.229E-03
-.331E+02 0.198E+02 -.607E+01 0.394E+02 -.223E+02 0.200E+01 -.630E+01 0.251E+01 0.404E+01 -.368E-04 -.145E-04 -.151E-04
-----------------------------------------------------------------------------------------------
-.176E+02 0.282E+02 0.173E+03 0.306E-12 0.831E-12 -.139E-11 0.176E+02 -.282E+02 -.173E+03 0.273E-02 -.108E-01 0.496E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09454 9.72265 15.15270 0.015160 -0.023830 -0.030420
3.48930 4.77236 15.15270 0.015160 -0.023830 -0.030420
6.81839 9.16582 21.21404 0.084567 0.008615 -0.045127
3.21315 4.21552 21.21404 0.084567 0.008615 -0.045127
3.18603 8.19288 19.00776 -0.063696 0.049117 -0.101226
4.02455 1.40067 12.83045 0.022932 0.027248 -0.094256
6.79126 3.24258 19.00776 -0.063696 0.049117 -0.101226
0.41931 6.35097 12.83045 0.022932 0.027248 -0.094256
0.81703 2.43679 18.83166 0.083446 -0.026468 -0.007752
6.54726 7.12758 12.21828 -0.014296 -0.013656 0.029977
4.42226 7.38708 18.83166 0.083446 -0.026468 -0.007752
2.94202 2.17729 12.21828 -0.014296 -0.013656 0.029977
3.20126 8.69178 20.49835 -0.003510 -0.000063 0.086054
4.26676 0.10175 12.20115 0.020872 -0.071690 -0.002430
6.80649 3.74149 20.49835 -0.003510 -0.000063 0.086054
0.66153 5.05205 12.20115 0.020872 -0.071690 -0.002430
3.14261 9.38198 18.18648 0.003318 0.012530 -0.004491
3.63123 1.10229 14.30223 -0.026188 -0.068407 0.068793
6.74784 4.43169 18.18648 0.003318 0.012530 -0.004491
0.02600 6.05259 14.30223 -0.026188 -0.068407 0.068793
2.00722 7.31012 18.84293 0.005723 -0.021759 0.041910
5.28376 2.22840 12.87165 -0.014951 0.004210 0.019142
5.61245 2.35983 18.84293 0.005723 -0.021759 0.041910
1.67853 7.17869 12.87165 -0.014951 0.004210 0.019142
1.19451 0.61349 16.61129 -0.030725 0.026102 0.015997
5.60698 8.70396 14.05731 0.049027 -0.021517 0.011846
4.79975 5.56378 16.61129 -0.030725 0.026102 0.015997
2.00175 3.75366 14.05731 0.049027 -0.021517 0.011846
1.87995 4.97661 16.55466 -0.012529 0.002345 -0.027354
4.95453 4.67876 13.82725 -0.001765 -0.040638 -0.024139
5.48518 0.02631 16.55466 -0.012529 0.002345 -0.027354
1.34929 9.62905 13.82725 -0.001765 -0.040638 -0.024139
0.64443 7.82566 15.96634 0.002679 0.051121 0.060298
6.85421 1.90429 14.80578 -0.006359 0.013213 0.039910
4.24966 2.87536 15.96634 0.002679 0.051121 0.060298
3.24898 6.85459 14.80578 -0.006359 0.013213 0.039910
1.17443 0.59582 20.70275 -0.006278 0.022471 -0.027225
1.11491 7.84993 21.95753 -0.028592 0.000147 0.014242
4.77967 5.54612 20.70275 -0.006278 0.022471 -0.027225
4.72014 2.89963 21.95753 -0.028592 0.000147 0.014242
1.63590 5.51292 20.64892 0.016014 -0.007074 0.028085
1.72069 2.96202 21.98026 -0.033359 -0.010953 0.010256
5.24114 0.56263 20.64892 0.016014 -0.007074 0.028085
5.32592 7.91231 21.98026 -0.033359 -0.010953 0.010256
3.14304 5.26483 23.08411 0.007942 -0.112604 0.054548
3.23897 3.40847 19.37845 -0.044435 -0.005339 -0.030575
6.74827 0.31453 23.08411 0.007942 -0.112604 0.054548
6.84421 8.35877 19.37845 -0.044435 -0.005339 -0.030575
1.00922 1.41733 17.12634 0.014016 -0.005722 -0.017260
6.00219 8.03845 13.39231 0.037563 -0.020482 -0.031591
4.61445 6.36762 17.12634 0.014016 -0.005722 -0.017260
2.39696 3.08816 13.39231 0.037563 -0.020482 -0.031591
1.90548 0.13384 17.08051 -0.001755 -0.005547 0.012807
5.05584 9.24571 13.39495 0.013260 -0.002458 0.026544
5.51072 5.08414 17.08051 -0.001755 -0.005547 0.012807
1.45060 4.29541 13.39495 0.013260 -0.002458 0.026544
1.15876 4.61693 15.99755 -0.045932 0.036969 -0.066966
5.80473 5.17335 13.97044 0.031050 0.033066 0.019174
4.76399 9.56722 15.99755 -0.045932 0.036969 -0.066966
2.19950 0.22306 13.97044 0.031050 0.033066 0.019174
1.62227 5.91608 16.66827 -0.008276 0.001179 -0.000734
5.12681 3.87841 13.25991 -0.023597 0.003007 0.017965
5.22751 0.96578 16.66827 -0.008276 0.001179 -0.000734
1.52157 8.82871 13.25991 -0.023597 0.003007 0.017965
1.58216 7.88699 15.67445 -0.005069 0.021950 0.008424
6.24391 2.00975 13.96969 0.000237 0.018485 -0.012014
5.18740 2.93669 15.67445 -0.005069 0.021950 0.008424
2.63867 6.96005 13.96969 0.000237 0.018485 -0.012014
0.29558 7.10600 15.28882 -0.024568 0.008904 -0.012719
0.47913 2.36583 14.56227 0.006998 0.013080 -0.013165
3.90082 2.15570 15.28882 -0.024568 0.008904 -0.012719
4.08436 7.31612 14.56227 0.006998 0.013080 -0.013165
1.03316 1.19112 19.89923 -0.017104 0.005997 0.020178
1.05163 6.93999 21.56091 -0.004120 0.001056 0.000718
4.63839 6.14142 19.89923 -0.017104 0.005997 0.020178
4.65687 1.98970 21.56091 -0.004120 0.001056 0.000718
1.98526 0.05484 20.50511 0.023572 -0.035843 -0.006747
1.95819 8.16950 21.52357 -0.015940 0.007278 -0.004585
5.59050 5.00514 20.50511 0.023572 -0.035843 -0.006747
5.56342 3.21920 21.52357 -0.015940 0.007278 -0.004585
0.82728 4.96433 20.45984 -0.022971 0.008369 -0.027417
0.87359 3.23519 21.52735 0.020084 -0.006826 0.016020
4.43251 0.01404 20.45984 -0.022971 0.008369 -0.027417
4.47882 8.18549 21.52735 0.020084 -0.006826 0.016020
1.80248 6.09522 19.83202 -0.016043 0.001211 -0.019840
1.74753 2.00022 21.74243 -0.001332 0.036210 -0.007015
5.40772 1.14492 19.83202 -0.016043 0.001211 -0.019840
5.35277 6.95052 21.74243 -0.001332 0.036210 -0.007015
2.63472 6.09642 23.09144 -0.041110 0.045096 -0.015813
2.42352 3.21498 18.85996 0.005749 0.008198 0.024551
6.23995 1.14613 23.09144 -0.041110 0.045096 -0.015813
6.02875 8.16528 18.85996 0.005749 0.008198 0.024551
6.36153 9.65467 23.78038 0.013001 0.019371 0.005117
0.41834 8.03960 18.87041 0.037288 0.014333 -0.001694
2.75630 4.70438 23.78038 0.013001 0.019371 0.005117
4.02358 3.08930 18.87041 0.037288 0.014333 -0.001694
-----------------------------------------------------------------------------------
total drift: -0.006575 0.001598 0.002979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0691480254 eV
energy without entropy= -505.0691480254 energy(sigma->0) = -505.06914803
d Force = 0.3288341E-02[ 0.294E-02, 0.364E-02] d Energy = 0.3286826E-02 0.151E-05
d Force = 0.2268294E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.2268295E+01-0.525E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003287 1 .order -0.003288 -0.003638 -0.002939
(g-gl).g = 0.194E-01 g.g = 0.194E-01 gl.gl = 0.152E-01
g(Force) = 0.194E-01 g(Stress)= 0.000E+00 ortho =-0.883E-04
gamma = 1.27405
trial = 0.18893
opt step = 0.75572 (harmonic = 0.98242) maximal distance =0.00832334
next E = -505.075320 (d E = -0.00946)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6319423E-03 (-0.3332456E+00)
number of electron 319.9999997 magnetization
augmentation part 24.2947470 magnetization
free energy = -0.499664950164E+03 energy without entropy= -0.499664950164E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.6226409E-02 (-0.7354435E-02)
number of electron 319.9999997 magnetization
augmentation part 24.2963248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
0.8906
free energy = -0.499671176572E+03 energy without entropy= -0.499671176572E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.5805723E-03 (-0.1762373E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2958011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
0.9362 1.7554
free energy = -0.499670596000E+03 energy without entropy= -0.499670596000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1190661E-03 (-0.1316950E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2955926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.0641 0.9472 0.9472
free energy = -0.499670476934E+03 energy without entropy= -0.499670476934E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.5791459E-05 (-0.2190269E-04)
number of electron 319.9999997 magnetization
augmentation part 24.2957935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.3500 1.0439 1.0439 0.8438
free energy = -0.499670471142E+03 energy without entropy= -0.499670471142E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4985028E-05 (-0.3631136E-05)
number of electron 319.9999997 magnetization
augmentation part 24.2957935 magnetization
free energy = -0.499670476127E+03 energy without entropy= -0.499670476127E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5913 2 -41.5913 3 -44.5941 4 -44.5941 5-100.0010
6 -96.3579 7-100.0010 8 -96.3579 9 -79.7507 10 -75.8769
11 -79.7507 12 -75.8769 13 -80.1272 14 -75.8376 15 -80.1272
16 -75.8376 17 -79.3447 18 -76.3263 19 -79.3447 20 -76.3263
21 -79.6806 22 -76.2206 23 -79.6806 24 -76.2207 25 -78.4138
26 -76.8864 27 -78.4138 28 -76.8864 29 -78.5114 30 -76.7740
31 -78.5114 32 -76.7740 33 -77.4745 34 -77.3256 35 -77.4745
36 -77.3256 37 -80.7061 38 -80.6288 39 -80.7061 40 -80.6288
41 -80.6552 42 -80.5737 43 -80.6552 44 -80.5737 45 -81.4743
46 -79.8383 47 -81.4743 48 -79.8383 49 -42.4015 50 -39.7217
51 -42.4015 52 -39.7217 53 -42.1585 54 -39.7834 55 -42.1585
56 -39.7834 57 -42.1371 58 -40.1312 59 -42.1371 60 -40.1312
61 -42.1868 62 -40.0121 63 -42.1868 64 -40.0121 65 -41.4362
66 -39.8089 67 -41.4362 68 -39.8089 69 -39.9544 70 -41.0062
71 -39.9544 72 -41.0062 73 -43.6588 74 -44.0950 75 -43.6588
76 -44.0950 77 -44.1189 78 -44.0131 79 -44.1189 80 -44.0131
81 -44.0628 82 -43.9882 83 -44.0628 84 -43.9882 85 -43.4248
86 -44.0705 87 -43.4248 88 -44.0705 89 -45.2270 90 -43.2358
91 -45.2270 92 -43.2358 93 -45.2815 94 -43.1483 95 -45.2815
96 -43.1483
E-fermi : -2.0239 XC(G=0): -4.2234 alpha+bet : -3.1374
Fermi energy: -2.0239169610
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4681 2.00000
2 -28.4496 2.00000
3 -26.1692 2.00000
4 -26.1547 2.00000
5 -25.6558 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288584
Edisp (eV): -5.40429
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81109.64943 81594.94530-88185.37263 -434.97782 239.97161 469.70198
Hartree 85898.41366 86246.40807-80375.51726 -267.00182 106.63228 268.39259
E(xc) -1471.42036 -1470.62901 -1473.96667 -0.72414 0.67628 1.47220
Local ************************164200.13214 678.77749 -308.41010 -701.35676
n-local -842.63335 -835.28248 -858.70217 -2.83913 -2.78825 1.60198
augment 208.10649 208.07444 219.71954 1.41054 -2.56783 -2.21417
Kinetic 6085.73355 6072.84230 6264.65311 23.61009 -33.00768 -38.28184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86267 -6.82746 -5.99102 0.16008 -0.09477 0.01740
-------------------------------------------------------------------------------------
Total 5.92417 2.52925 -2.30632 -1.58469 0.41154 -0.66663
in kB 5.11376 2.18325 -1.99082 -1.36791 0.35524 -0.57544
external pressure = 1.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.142E+01 -.200E+02 -.452E+02 -.251E+01 0.243E+02 0.395E+02 0.106E+01 -.423E+01 0.564E+01 0.450E-03 -.313E-03 -.847E-03
0.198E+02 0.603E+02 -.142E+03 -.204E+02 -.673E+02 0.139E+03 0.551E+00 0.699E+01 0.295E+01 -.187E-03 -.310E-03 -.981E-03
0.142E+01 -.200E+02 -.452E+02 -.251E+01 0.243E+02 0.395E+02 0.106E+01 -.423E+01 0.564E+01 0.450E-03 -.313E-03 -.847E-03
0.198E+02 0.603E+02 -.142E+03 -.204E+02 -.673E+02 0.139E+03 0.551E+00 0.699E+01 0.295E+01 -.187E-03 -.310E-03 -.981E-03
-.492E+02 0.155E+02 -.109E+03 0.555E+02 -.197E+02 0.107E+03 -.622E+01 0.414E+01 0.143E+01 -.398E-03 0.477E-03 -.103E-02
-.482E+02 -.204E+02 -.150E+03 0.546E+02 0.229E+02 0.147E+03 -.627E+01 -.245E+01 0.313E+01 0.110E-03 0.230E-03 -.930E-03
-.492E+02 0.155E+02 -.109E+03 0.555E+02 -.197E+02 0.107E+03 -.622E+01 0.414E+01 0.143E+01 -.398E-03 0.477E-03 -.103E-02
-.482E+02 -.204E+02 -.150E+03 0.546E+02 0.229E+02 0.147E+03 -.627E+01 -.245E+01 0.313E+01 0.110E-03 0.230E-03 -.930E-03
0.481E+02 0.157E+02 -.106E+03 -.543E+02 -.198E+02 0.104E+03 0.612E+01 0.413E+01 0.135E+01 0.171E-03 0.244E-03 -.906E-03
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.181E+02 0.144E+03 0.635E+01 -.212E+01 0.330E+01 -.130E-03 0.261E-03 -.907E-03
0.481E+02 0.157E+02 -.106E+03 -.543E+02 -.198E+02 0.104E+03 0.612E+01 0.413E+01 0.135E+01 0.171E-03 0.244E-03 -.907E-03
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.181E+02 0.144E+03 0.635E+01 -.212E+01 0.330E+01 -.130E-03 0.261E-03 -.907E-03
-.283E+01 -.142E+02 -.423E+02 0.396E+01 0.180E+02 0.369E+02 -.116E+01 -.380E+01 0.539E+01 -.226E-03 -.331E-04 -.960E-03
-.148E+02 0.676E+02 -.160E+03 0.150E+02 -.752E+02 0.158E+03 -.251E+00 0.758E+01 0.177E+01 0.165E-03 -.471E-03 -.965E-03
-.283E+01 -.142E+02 -.423E+02 0.396E+01 0.180E+02 0.369E+02 -.116E+01 -.380E+01 0.539E+01 -.226E-03 -.331E-04 -.960E-03
-.148E+02 0.676E+02 -.160E+03 0.150E+02 -.752E+02 0.158E+03 -.251E+00 0.758E+01 0.177E+01 0.165E-03 -.471E-03 -.965E-03
0.389E+02 -.697E+02 -.192E+03 -.431E+02 0.768E+02 0.192E+03 0.416E+01 -.717E+01 0.108E+00 -.388E-03 0.228E-03 -.329E-04
0.395E+02 0.105E+02 -.269E+01 -.461E+02 -.120E+02 -.149E+01 0.664E+01 0.153E+01 0.418E+01 0.909E-04 -.730E-04 -.723E-03
0.389E+02 -.697E+02 -.192E+03 -.431E+02 0.768E+02 0.192E+03 0.416E+01 -.717E+01 0.108E+00 -.388E-03 0.228E-03 -.330E-04
0.395E+02 0.105E+02 -.269E+01 -.461E+02 -.120E+02 -.149E+01 0.664E+01 0.153E+01 0.418E+01 0.909E-04 -.730E-04 -.723E-03
0.312E+02 0.457E+02 -.247E+03 -.343E+02 -.506E+02 0.253E+03 0.315E+01 0.497E+01 -.598E+01 0.181E-03 -.298E-03 -.133E-03
-.331E+02 0.198E+02 -.596E+01 0.394E+02 -.223E+02 0.191E+01 -.628E+01 0.250E+01 0.404E+01 -.384E-04 -.185E-04 -.824E-03
0.312E+02 0.457E+02 -.247E+03 -.343E+02 -.506E+02 0.253E+03 0.315E+01 0.497E+01 -.598E+01 0.181E-03 -.298E-03 -.133E-03
-.331E+02 0.198E+02 -.596E+01 0.394E+02 -.223E+02 0.191E+01 -.628E+01 0.250E+01 0.404E+01 -.383E-04 -.185E-04 -.824E-03
-----------------------------------------------------------------------------------------------
-.180E+02 0.275E+02 0.175E+03 0.526E-12 -.103E-12 -.130E-11 0.180E+02 -.275E+02 -.175E+03 0.219E-03 -.478E-01 -.981E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09512 9.72638 15.15139 0.000247 -0.044315 -0.027821
3.48988 4.77608 15.15139 0.000247 -0.044315 -0.027821
6.81814 9.16571 21.21294 0.088090 0.016710 -0.029122
3.21290 4.21541 21.21294 0.088090 0.016710 -0.029122
3.18705 8.19587 19.00795 -0.088113 -0.092271 -0.060909
4.02331 1.39768 12.83084 0.075041 -0.102984 -0.070694
6.79229 3.24558 19.00795 -0.088113 -0.092271 -0.060909
0.41808 6.34797 12.83084 0.075041 -0.102984 -0.070694
0.81664 2.43701 18.83265 0.100091 0.020084 -0.021682
6.54522 7.12010 12.21720 -0.050909 0.021726 0.005021
4.42187 7.38731 18.83265 0.100091 0.020084 -0.021682
2.93999 2.16981 12.21720 -0.050909 0.021726 0.005021
3.20168 8.69227 20.49979 -0.001818 0.020081 0.040477
4.26877 0.09663 12.20239 0.004455 0.020514 0.037783
6.80691 3.74198 20.49979 -0.001818 0.020081 0.040477
0.66354 5.04693 12.20239 0.004455 0.020514 0.037783
3.14104 9.38320 18.18521 0.012861 0.031956 0.004277
3.63107 1.10113 14.30335 -0.036281 -0.075403 0.063725
6.74628 4.43291 18.18521 0.012861 0.031956 0.004277
0.02583 6.05143 14.30335 -0.036281 -0.075403 0.063725
2.00983 7.30905 18.84417 -0.004366 0.022609 0.032824
5.28050 2.22708 12.87434 0.014027 0.022349 0.000046
5.61507 2.35875 18.84417 -0.004366 0.022609 0.032824
1.67526 7.17738 12.87434 0.014027 0.022349 0.000046
1.19207 0.61348 16.61215 -0.001705 -0.010383 0.018795
5.61323 8.70213 14.05544 0.061171 -0.056199 -0.018483
4.79731 5.56377 16.61215 -0.001705 -0.010383 0.018795
2.00799 3.75184 14.05544 0.061171 -0.056199 -0.018483
1.87577 4.97560 16.54973 -0.020914 0.024887 -0.027755
4.95506 4.67910 13.82716 -0.015474 -0.063501 -0.031665
5.48100 0.02531 16.54973 -0.020914 0.024887 -0.027755
1.34982 9.62940 13.82716 -0.015474 -0.063501 -0.031665
0.64313 7.82860 15.96828 -0.025972 0.062238 0.086661
6.85552 1.90572 14.80721 0.025996 0.046971 0.011155
4.24837 2.87831 15.96828 -0.025972 0.062238 0.086661
3.25028 6.85601 14.80721 0.025996 0.046971 0.011155
1.17733 0.59558 20.70126 -0.051167 0.007984 0.037858
1.11439 7.84997 21.95898 -0.088589 -0.045632 0.021826
4.78257 5.54587 20.70126 -0.051167 0.007984 0.037858
4.71963 2.89967 21.95898 -0.088589 -0.045632 0.021826
1.63447 5.51300 20.64937 0.011896 0.006110 -0.018701
1.72090 2.96385 21.98145 -0.013894 -0.015551 0.016419
5.23970 0.56271 20.64937 0.011896 0.006110 -0.018701
5.32614 7.91415 21.98145 -0.013894 -0.015551 0.016419
3.14341 5.26051 23.08641 -0.080256 0.001247 0.071544
3.23903 3.40909 19.37808 -0.012117 -0.018610 -0.054503
6.74864 0.31022 23.08641 -0.080256 0.001247 0.071544
6.84426 8.35938 19.37808 -0.012117 -0.018610 -0.054503
1.01009 1.41881 17.12486 0.006446 0.021417 -0.001540
6.00701 8.03455 13.38844 0.007094 0.027966 0.006570
4.61532 6.36911 17.12486 0.006446 0.021417 -0.001540
2.40178 3.08426 13.38844 0.007094 0.027966 0.006570
1.90384 0.13361 17.08108 -0.022791 0.008534 -0.001629
5.06043 9.24461 13.39481 0.015213 -0.009475 0.016769
5.50908 5.08391 17.08108 -0.022791 0.008534 -0.001629
1.45519 4.29432 13.39481 0.015213 -0.009475 0.016769
1.15351 4.62256 15.98914 -0.031884 0.042270 -0.063900
5.80488 5.17277 13.97230 0.055158 0.045386 0.018826
4.75875 9.57286 15.98914 -0.031884 0.042270 -0.063900
2.19965 0.22247 13.97230 0.055158 0.045386 0.018826
1.62226 5.91604 16.66796 -0.004348 -0.020524 -0.001113
5.12796 3.87765 13.26108 -0.030812 0.013954 0.024530
5.22749 0.96575 16.66796 -0.004348 -0.020524 -0.001113
1.52273 8.82794 13.26108 -0.030812 0.013954 0.024530
1.58004 7.89019 15.67725 0.033486 0.020797 -0.005508
6.24396 2.01049 13.97183 0.003323 0.019221 -0.005574
5.18528 2.93990 15.67725 0.033486 0.020797 -0.005508
2.63873 6.96078 13.97183 0.003323 0.019221 -0.005574
0.29418 7.11055 15.29264 -0.030332 -0.012977 -0.032981
0.48088 2.36837 14.56235 -0.033651 -0.010731 -0.003129
3.89941 2.16025 15.29264 -0.030332 -0.012977 -0.032981
4.08611 7.31867 14.56235 -0.033651 -0.010731 -0.003129
1.03459 1.19070 19.90049 -0.028863 0.044643 -0.031273
1.05060 6.93972 21.56155 -0.002332 0.018806 0.008590
4.63983 6.14100 19.90049 -0.028863 0.044643 -0.031273
4.65583 1.98942 21.56155 -0.002332 0.018806 0.008590
1.98626 0.05465 20.50164 0.061916 -0.059584 -0.004822
1.95455 8.16956 21.52360 0.048211 0.030035 -0.025766
5.59149 5.00494 20.50164 0.061916 -0.059584 -0.004822
5.55978 3.21926 21.52360 0.048211 0.030035 -0.025766
0.82580 4.96421 20.45809 -0.007618 0.015309 -0.007983
0.87497 3.23786 21.52820 -0.001745 -0.008510 0.008329
4.43103 0.01391 20.45809 -0.007618 0.015309 -0.007983
4.48020 8.18815 21.52820 -0.001745 -0.008510 0.008329
1.80214 6.09448 19.83029 -0.011705 -0.005862 0.019908
1.74867 2.00253 21.74328 -0.004364 0.026482 -0.008790
5.40737 1.14419 19.83029 -0.011705 -0.005862 0.019908
5.35391 6.95282 21.74328 -0.004364 0.026482 -0.008790
2.63325 6.09488 23.08891 0.034741 -0.092433 -0.001945
2.42444 3.21406 18.85916 -0.012529 0.008521 0.025386
6.23848 1.14459 23.08891 0.034741 -0.092433 -0.001945
6.02967 8.16435 18.85916 -0.012529 0.008521 0.025386
6.36115 9.65207 23.78515 0.027188 0.054933 -0.038309
0.41837 8.04055 18.86862 0.027899 0.021204 0.018278
2.75592 4.70177 23.78515 0.027188 0.054933 -0.038309
4.02361 3.09026 18.86862 0.027899 0.021204 0.018278
-----------------------------------------------------------------------------------
total drift: -0.003093 0.003560 -0.001840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0747662576 eV
energy without entropy= -505.0747662576 energy(sigma->0) = -505.07476626
d Force = 0.5588189E-02[ 0.236E-02, 0.882E-02] d Energy = 0.5618232E-02-0.300E-04
d Force = 0.6835020E+01[ 0.686E+01, 0.681E+01] d Ewald = 0.6835036E+01-0.152E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5386238E-03 (-0.4467110E-01)
number of electron 319.9999995 magnetization
augmentation part 24.2946152 magnetization
free energy = -0.499669932519E+03 energy without entropy= -0.499669932519E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.8422395E-03 (-0.9889807E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2950381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
0.9052
free energy = -0.499670774758E+03 energy without entropy= -0.499670774758E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.7596206E-04 (-0.2349310E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2949546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
0.9334 1.7835
free energy = -0.499670698796E+03 energy without entropy= -0.499670698796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1262590E-04 (-0.1726296E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2949287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.0726 0.9519 0.9519
free energy = -0.499670686170E+03 energy without entropy= -0.499670686170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.9619544E-07 (-0.2919415E-05)
number of electron 319.9999995 magnetization
augmentation part 24.2949287 magnetization
free energy = -0.499670686266E+03 energy without entropy= -0.499670686266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5906 2 -41.5906 3 -44.5942 4 -44.5942 5-100.0011
6 -96.3595 7-100.0011 8 -96.3595 9 -79.7474 10 -75.8839
11 -79.7474 12 -75.8839 13 -80.1261 14 -75.8348 15 -80.1261
16 -75.8348 17 -79.3523 18 -76.3239 19 -79.3523 20 -76.3239
21 -79.6759 22 -76.2237 23 -79.6759 24 -76.2237 25 -78.4168
26 -76.8829 27 -78.4168 28 -76.8829 29 -78.5113 30 -76.7759
31 -78.5113 32 -76.7759 33 -77.4810 34 -77.3302 35 -77.4810
36 -77.3302 37 -80.7068 38 -80.6282 39 -80.7068 40 -80.6282
41 -80.6529 42 -80.5727 43 -80.6529 44 -80.5727 45 -81.4689
46 -79.8405 47 -81.4689 48 -79.8405 49 -42.4068 50 -39.7132
51 -42.4068 52 -39.7132 53 -42.1599 54 -39.7794 55 -42.1599
56 -39.7794 57 -42.1337 58 -40.1342 59 -42.1337 60 -40.1342
61 -42.1855 62 -40.0133 63 -42.1855 64 -40.0133 65 -41.4465
66 -39.8130 67 -41.4465 68 -39.8130 69 -39.9668 70 -41.0046
71 -39.9668 72 -41.0046 73 -43.6664 74 -44.0914 75 -43.6664
76 -44.0914 77 -44.1232 78 -44.0209 79 -44.1232 80 -44.0209
81 -44.0587 82 -43.9897 83 -44.0587 84 -43.9897 85 -43.4164
86 -44.0717 87 -43.4164 88 -44.0717 89 -45.2079 90 -43.2377
91 -45.2079 92 -43.2377 93 -45.2723 94 -43.1471 95 -45.2723
96 -43.1471
E-fermi : -2.0225 XC(G=0): -4.2233 alpha+bet : -3.1374
Fermi energy: -2.0225252744
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4665 2.00000
2 -28.4480 2.00000
3 -26.1567 2.00000
4 -26.1416 2.00000
5 -25.6559 2.00000
6 -25.5607 2.00000
7 -25.4709 2.00000
8 -25.3906 2.00000
9 -25.3828 2.00000
10 -25.1442 2.00000
11 -25.0304 2.00000
12 -24.9806 2.00000
13 -24.8445 2.00000
14 -24.8203 2.00000
15 -24.5603 2.00000
16 -24.5532 2.00000
17 -24.3100 2.00000
18 -24.3053 2.00000
19 -24.2676 2.00000
20 -24.2324 2.00000
21 -24.0834 2.00000
22 -23.9891 2.00000
23 -23.2706 2.00000
24 -23.2490 2.00000
25 -23.1403 2.00000
26 -23.1392 2.00000
27 -22.1803 2.00000
28 -22.1743 2.00000
29 -21.8816 2.00000
30 -21.8813 2.00000
31 -21.5921 2.00000
32 -21.4835 2.00000
33 -21.4142 2.00000
34 -21.3679 2.00000
35 -20.7632 2.00000
36 -20.5931 2.00000
37 -20.5865 2.00000
38 -20.5229 2.00000
39 -20.4129 2.00000
40 -20.3697 2.00000
41 -14.7576 2.00000
42 -14.3824 2.00000
43 -13.9863 2.00000
44 -13.9481 2.00000
45 -13.7877 2.00000
46 -13.6813 2.00000
47 -13.4294 2.00000
48 -13.1147 2.00000
49 -12.8646 2.00000
50 -12.7584 2.00000
51 -12.7540 2.00000
52 -12.7221 2.00000
53 -12.5409 2.00000
54 -12.5174 2.00000
55 -11.9328 2.00000
56 -11.7606 2.00000
57 -11.7456 2.00000
58 -11.5868 2.00000
59 -11.5465 2.00000
60 -11.1744 2.00000
61 -11.1398 2.00000
62 -11.1323 2.00000
63 -11.0755 2.00000
64 -10.9135 2.00000
65 -10.8857 2.00000
66 -10.8574 2.00000
67 -10.6817 2.00000
68 -10.6035 2.00000
69 -10.5056 2.00000
70 -10.4651 2.00000
71 -10.2986 2.00000
72 -10.2336 2.00000
73 -10.1589 2.00000
74 -10.1263 2.00000
75 -10.1149 2.00000
76 -9.9452 2.00000
77 -9.9420 2.00000
78 -9.7704 2.00000
79 -9.7227 2.00000
80 -9.7028 2.00000
81 -9.6501 2.00000
82 -9.5800 2.00000
83 -9.4007 2.00000
84 -9.2912 2.00000
85 -8.9974 2.00000
86 -8.8372 2.00000
87 -8.7819 2.00000
88 -8.5839 2.00000
89 -8.4552 2.00000
90 -8.4353 2.00000
91 -8.3964 2.00000
92 -8.3613 2.00000
93 -8.3047 2.00000
94 -8.2832 2.00000
95 -8.2229 2.00000
96 -8.2012 2.00000
97 -8.1978 2.00000
98 -8.0903 2.00000
99 -7.9974 2.00000
100 -7.9210 2.00000
101 -7.8906 2.00000
102 -7.8673 2.00000
103 -7.8522 2.00000
104 -7.8221 2.00000
105 -7.7827 2.00000
106 -7.7583 2.00000
107 -7.6889 2.00000
108 -7.6750 2.00000
109 -7.6496 2.00000
110 -7.5845 2.00000
111 -7.4938 2.00000
112 -7.4910 2.00000
113 -7.4417 2.00000
114 -7.4163 2.00000
115 -7.2986 2.00000
116 -7.1743 2.00000
117 -7.0325 2.00000
118 -6.8908 2.00000
119 -6.8687 2.00000
120 -6.7367 2.00000
121 -6.6657 2.00000
122 -6.6429 2.00000
123 -6.6299 2.00000
124 -6.5722 2.00000
125 -6.3876 2.00000
126 -6.3146 2.00000
127 -6.1963 2.00000
128 -6.1853 2.00000
129 -6.1650 2.00000
130 -6.1170 2.00000
131 -5.9668 2.00000
132 -5.9053 2.00000
133 -5.4371 2.00000
134 -5.3721 2.00000
135 -5.2534 2.00000
136 -5.1732 2.00000
137 -5.1507 2.00000
138 -5.0456 2.00000
139 -4.9515 2.00000
140 -4.7189 2.00000
141 -4.6344 2.00000
142 -4.5824 2.00000
143 -4.4647 2.00000
144 -4.4391 2.00000
145 -4.3160 2.00000
146 -4.3150 2.00000
147 -4.1205 2.00000
148 -4.1203 2.00000
149 -4.0890 2.00000
150 -4.0508 2.00000
151 -3.9649 2.00000
152 -3.9595 2.00000
153 -3.6555 2.00000
154 -3.5695 2.00000
155 -2.6505 2.00000
156 -2.6228 2.00000
157 -2.5379 2.00000
158 -2.4289 2.00000
159 -2.2955 2.00000
160 -2.2842 2.00000
161 -1.3206 0.00000
162 -0.0470 0.00000
163 0.1759 0.00000
164 0.5931 0.00000
165 1.1557 0.00000
166 1.3886 0.00000
167 1.8352 0.00000
168 1.9112 0.00000
169 2.0544 0.00000
170 2.1183 0.00000
171 2.1782 0.00000
172 2.3474 0.00000
173 2.5556 0.00000
174 2.5797 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
pseudopotential strength for first ion, spin component: 1
3.008 9.683 -0.000 0.002 -0.002 -0.001 0.005 -0.005
9.683 30.963 -0.001 0.009 -0.009 -0.002 0.019 -0.018
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0.002 0.009 -0.000 6.912 0.001 -0.001 10.347 0.002
-0.002 -0.009 -0.001 0.001 6.912 -0.001 0.002 10.346
-0.001 -0.002 10.347 -0.001 -0.001 14.566 -0.001 -0.002
0.005 0.019 -0.001 10.347 0.002 -0.001 14.566 0.003
-0.005 -0.018 -0.001 0.002 10.346 -0.002 0.003 14.565
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-0.001 -0.002 0.006 -0.000 0.001 0.007 -0.000 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288582
Edisp (eV): -5.40455
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81107.13196 81592.85177-88183.27285 -435.91977 239.93564 471.71374
Hartree 85896.27929 86244.45220-80373.95140 -267.63252 107.00332 269.14783
E(xc) -1471.40744 -1470.61236 -1473.95124 -0.72498 0.67529 1.47787
Local ************************164196.65503 680.34591 -308.77961 -703.87625
n-local -842.62696 -835.25844 -858.65022 -2.86599 -2.81363 1.62083
augment 208.11797 208.06947 219.70078 1.41178 -2.57327 -2.22692
Kinetic 6085.93143 6072.73012 6264.31987 23.67346 -33.01114 -38.52131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86273 -6.82558 -5.99172 0.15946 -0.09608 0.01940
-------------------------------------------------------------------------------------
Total 6.00110 2.37678 -2.40311 -1.55265 0.34053 -0.64482
in kB 5.18017 2.05165 -2.07437 -1.34025 0.29394 -0.55661
external pressure = 1.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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)
-----------------------------------------------------------------------------------
7.09533 9.72774 15.15091 -0.005105 -0.051888 -0.026728
3.49010 4.77744 15.15091 -0.005105 -0.051888 -0.026728
6.81804 9.16566 21.21254 0.089417 0.019678 -0.022833
3.21281 4.21537 21.21254 0.089417 0.019678 -0.022833
3.18743 8.19697 19.00802 -0.096975 -0.143954 -0.045197
4.02286 1.39658 12.83099 0.094265 -0.150356 -0.061866
6.79266 3.24667 19.00802 -0.096975 -0.143954 -0.045197
0.41763 6.34688 12.83099 0.094265 -0.150356 -0.061866
0.81649 2.43710 18.83302 0.105534 0.037449 -0.026714
6.54448 7.11737 12.21680 -0.063980 0.033511 -0.004197
4.42173 7.38739 18.83302 0.105534 0.037449 -0.026714
2.93924 2.16707 12.21680 -0.063980 0.033511 -0.004197
3.20183 8.69245 20.50031 -0.001106 0.027503 0.023688
4.26951 0.09476 12.20284 -0.001140 0.050949 0.051368
6.80707 3.74216 20.50031 -0.001106 0.027503 0.023688
0.66428 5.04506 12.20284 -0.001140 0.050949 0.051368
3.14047 9.38365 18.18475 0.016093 0.041163 0.005553
3.63101 1.10071 14.30376 -0.040212 -0.078341 0.061989
6.74571 4.43336 18.18475 0.016093 0.041163 0.005553
0.02577 6.05100 14.30376 -0.040212 -0.078341 0.061989
2.01079 7.30865 18.84462 -0.006651 0.039458 0.029687
5.27930 2.22660 12.87532 0.022239 0.027453 -0.006068
5.61602 2.35836 18.84462 -0.006651 0.039458 0.029687
1.67407 7.17689 12.87532 0.022239 0.027453 -0.006068
1.19118 0.61348 16.61247 0.008342 -0.023474 0.019828
5.61551 8.70146 14.05475 0.066471 -0.069081 -0.030649
4.79641 5.56377 16.61247 0.008342 -0.023474 0.019828
2.01027 3.75117 14.05475 0.066471 -0.069081 -0.030649
1.87424 4.97524 16.54792 -0.026122 0.033583 -0.029707
4.95525 4.67923 13.82713 -0.020183 -0.071805 -0.034579
5.47947 0.02494 16.54792 -0.026122 0.033583 -0.029707
1.35001 9.62952 13.82713 -0.020183 -0.071805 -0.034579
0.64266 7.82968 15.96899 -0.037854 0.067683 0.098119
6.85600 1.90624 14.80773 0.037986 0.059402 0.000871
4.24789 2.87938 15.96899 -0.037854 0.067683 0.098119
3.25076 6.85653 14.80773 0.037986 0.059402 0.000871
1.17839 0.59549 20.70072 -0.066676 0.002776 0.061153
1.11420 7.84998 21.95952 -0.111057 -0.061984 0.025487
4.78362 5.54578 20.70072 -0.066676 0.002776 0.061153
4.71944 2.89969 21.95952 -0.111057 -0.061984 0.025487
1.63394 5.51303 20.64953 0.009677 0.010863 -0.036319
1.72098 2.96452 21.98189 -0.006271 -0.016319 0.019299
5.23918 0.56274 20.64953 0.009677 0.010863 -0.036319
5.32622 7.91481 21.98189 -0.006271 -0.016319 0.019299
3.14354 5.25893 23.08726 -0.111776 0.041750 0.077410
3.23905 3.40931 19.37794 -0.000336 -0.023306 -0.063679
6.74878 0.30864 23.08726 -0.111776 0.041750 0.077410
6.84429 8.35961 19.37794 -0.000336 -0.023306 -0.063679
1.01040 1.41935 17.12432 0.003819 0.031370 0.004219
6.00877 8.03312 13.38703 -0.004058 0.045848 0.020544
4.61564 6.36965 17.12432 0.003819 0.031370 0.004219
2.40354 3.08283 13.38703 -0.004058 0.045848 0.020544
1.90324 0.13353 17.08129 -0.030076 0.013494 -0.006649
5.06211 9.24421 13.39476 0.015938 -0.012035 0.013166
5.50848 5.08383 17.08129 -0.030076 0.013494 -0.006649
1.45687 4.29392 13.39476 0.015938 -0.012035 0.013166
1.15160 4.62462 15.98607 -0.025680 0.044846 -0.061952
5.80493 5.17256 13.97298 0.064013 0.049875 0.018664
4.75683 9.57492 15.98607 -0.025680 0.044846 -0.061952
2.19970 0.22226 13.97298 0.064013 0.049875 0.018664
1.62225 5.91603 16.66785 -0.002674 -0.029356 -0.001403
5.12838 3.87737 13.26151 -0.033425 0.018149 0.026940
5.22749 0.96573 16.66785 -0.002674 -0.029356 -0.001403
1.52315 8.82767 13.26151 -0.033425 0.018149 0.026940
1.57927 7.89136 15.67827 0.048289 0.020502 -0.010728
6.24398 2.01075 13.97261 0.004660 0.019509 -0.003083
5.18450 2.94107 15.67827 0.048289 0.020502 -0.010728
2.63875 6.96105 13.97261 0.004660 0.019509 -0.003083
0.29367 7.11221 15.29404 -0.032635 -0.021236 -0.040729
0.48152 2.36931 14.56238 -0.048413 -0.019410 0.000494
3.89890 2.16192 15.29404 -0.032635 -0.021236 -0.040729
4.08675 7.31960 14.56238 -0.048413 -0.019410 0.000494
1.03512 1.19055 19.90095 -0.033149 0.058707 -0.049769
1.05022 6.93962 21.56179 -0.001662 0.025146 0.011464
4.64035 6.14084 19.90095 -0.033149 0.058707 -0.049769
4.65545 1.98932 21.56179 -0.001662 0.025146 0.011464
1.98662 0.05457 20.50037 0.075656 -0.068071 -0.004020
1.95322 8.16958 21.52361 0.072033 0.038489 -0.033706
5.59185 5.00487 20.50037 0.075656 -0.068071 -0.004020
5.55845 3.21928 21.52361 0.072033 0.038489 -0.033706
0.82526 4.96416 20.45745 -0.001687 0.018023 -0.000753
0.87547 3.23883 21.52851 -0.009921 -0.009065 0.005443
4.43049 0.01386 20.45745 -0.001687 0.018023 -0.000753
4.48070 8.18913 21.52851 -0.009921 -0.009065 0.005443
1.80201 6.09422 19.82965 -0.010122 -0.008612 0.034789
1.74909 2.00337 21.74359 -0.005393 0.022599 -0.009414
5.40724 1.14392 19.82965 -0.010122 -0.008612 0.034789
5.35432 6.95367 21.74359 -0.005393 0.022599 -0.009414
2.63271 6.09432 23.08798 0.062078 -0.141817 0.003438
2.42477 3.21372 18.85887 -0.019056 0.008688 0.025767
6.23794 1.14403 23.08798 0.062078 -0.141817 0.003438
6.03001 8.16402 18.85887 -0.019056 0.008688 0.025767
6.36101 9.65111 23.78690 0.032408 0.067890 -0.054257
0.41838 8.04090 18.86796 0.024478 0.023754 0.025620
2.75578 4.70082 23.78690 0.032408 0.067890 -0.054257
4.02362 3.09061 18.86796 0.024478 0.023754 0.025620
-----------------------------------------------------------------------------------
total drift: -0.007596 0.000623 0.000882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0752365769 eV
energy without entropy= -505.0752365769 energy(sigma->0) = -505.07523658
d Force = 0.4595038E-03[ 0.555E-04, 0.863E-03] d Energy = 0.4703193E-03-0.108E-04
d Force = 0.2511227E+01[ 0.251E+01, 0.251E+01] d Ewald = 0.2511227E+01 0.849E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2309618E-02 (-0.5229740E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2936712 magnetization
free energy = -0.499672995789E+03 energy without entropy= -0.499672995789E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1008831E-02 (-0.1183027E-02)
number of electron 319.9999993 magnetization
augmentation part 24.2942965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
0.9920
free energy = -0.499674004619E+03 energy without entropy= -0.499674004619E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.9332116E-04 (-0.2816399E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2938559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
1.0268 1.7256
free energy = -0.499673911298E+03 energy without entropy= -0.499673911298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1700030E-04 (-0.1714817E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2938184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
2.1596 1.0130 1.0130
free energy = -0.499673894298E+03 energy without entropy= -0.499673894298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1383160E-06 (-0.3054987E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2938184 magnetization
free energy = -0.499673894436E+03 energy without entropy= -0.499673894436E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5902 2 -41.5902 3 -44.5927 4 -44.5927 5-100.0026
6 -96.3648 7-100.0026 8 -96.3648 9 -79.7450 10 -75.8832
11 -79.7450 12 -75.8832 13 -80.1229 14 -75.8506 15 -80.1229
16 -75.8506 17 -79.3535 18 -76.3227 19 -79.3535 20 -76.3227
21 -79.6841 22 -76.2281 23 -79.6841 24 -76.2281 25 -78.4182
26 -76.8823 27 -78.4182 28 -76.8823 29 -78.5100 30 -76.7769
31 -78.5100 32 -76.7769 33 -77.4849 34 -77.3354 35 -77.4849
36 -77.3354 37 -80.7019 38 -80.6246 39 -80.7019 40 -80.6246
41 -80.6500 42 -80.5688 43 -80.6500 44 -80.5688 45 -81.4630
46 -79.8418 47 -81.4630 48 -79.8418 49 -42.4075 50 -39.7124
51 -42.4075 52 -39.7124 53 -42.1634 54 -39.7811 55 -42.1634
56 -39.7811 57 -42.1284 58 -40.1263 59 -42.1284 60 -40.1263
61 -42.1891 62 -40.0224 63 -42.1891 64 -40.0224 65 -41.4467
66 -39.8174 67 -41.4467 68 -39.8174 69 -39.9693 70 -41.0119
71 -39.9693 72 -41.0119 73 -43.6628 74 -44.0911 75 -43.6628
76 -44.0911 77 -44.1111 78 -44.0108 79 -44.1111 80 -44.0108
81 -44.0528 82 -43.9869 83 -44.0528 84 -43.9869 85 -43.4158
86 -44.0716 87 -43.4158 88 -44.0716 89 -45.2073 90 -43.2409
91 -45.2073 92 -43.2409 93 -45.2748 94 -43.1505 95 -45.2748
96 -43.1505
E-fermi : -2.0209 XC(G=0): -4.2203 alpha+bet : -3.1374
Fermi energy: -2.0208818972
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4637 2.00000
2 -28.4452 2.00000
3 -26.1545 2.00000
4 -26.1395 2.00000
5 -25.6516 2.00000
6 -25.5558 2.00000
7 -25.4662 2.00000
8 -25.3859 2.00000
9 -25.3796 2.00000
10 -25.1403 2.00000
11 -25.0265 2.00000
12 -24.9772 2.00000
13 -24.8460 2.00000
14 -24.8218 2.00000
15 -24.5609 2.00000
16 -24.5540 2.00000
17 -24.3075 2.00000
18 -24.3022 2.00000
19 -24.2741 2.00000
20 -24.2376 2.00000
21 -24.0770 2.00000
22 -23.9837 2.00000
23 -23.2701 2.00000
24 -23.2481 2.00000
25 -23.1416 2.00000
26 -23.1408 2.00000
27 -22.1816 2.00000
28 -22.1754 2.00000
29 -21.8864 2.00000
30 -21.8860 2.00000
31 -21.5932 2.00000
32 -21.4843 2.00000
33 -21.4142 2.00000
34 -21.3689 2.00000
35 -20.7698 2.00000
36 -20.5958 2.00000
37 -20.5952 2.00000
38 -20.5229 2.00000
39 -20.4123 2.00000
40 -20.3672 2.00000
41 -14.7571 2.00000
42 -14.3825 2.00000
43 -13.9888 2.00000
44 -13.9516 2.00000
45 -13.7849 2.00000
46 -13.6773 2.00000
47 -13.4250 2.00000
48 -13.1106 2.00000
49 -12.8601 2.00000
50 -12.7549 2.00000
51 -12.7543 2.00000
52 -12.7236 2.00000
53 -12.5399 2.00000
54 -12.5152 2.00000
55 -11.9308 2.00000
56 -11.7599 2.00000
57 -11.7449 2.00000
58 -11.5876 2.00000
59 -11.5473 2.00000
60 -11.1718 2.00000
61 -11.1327 2.00000
62 -11.1306 2.00000
63 -11.0761 2.00000
64 -10.9157 2.00000
65 -10.8857 2.00000
66 -10.8577 2.00000
67 -10.6813 2.00000
68 -10.6037 2.00000
69 -10.5022 2.00000
70 -10.4596 2.00000
71 -10.2967 2.00000
72 -10.2299 2.00000
73 -10.1585 2.00000
74 -10.1229 2.00000
75 -10.1152 2.00000
76 -9.9406 2.00000
77 -9.9382 2.00000
78 -9.7730 2.00000
79 -9.7222 2.00000
80 -9.7030 2.00000
81 -9.6520 2.00000
82 -9.5766 2.00000
83 -9.4050 2.00000
84 -9.2961 2.00000
85 -8.9990 2.00000
86 -8.8412 2.00000
87 -8.7828 2.00000
88 -8.5830 2.00000
89 -8.4534 2.00000
90 -8.4350 2.00000
91 -8.3942 2.00000
92 -8.3643 2.00000
93 -8.3008 2.00000
94 -8.2797 2.00000
95 -8.2266 2.00000
96 -8.2001 2.00000
97 -8.1946 2.00000
98 -8.0897 2.00000
99 -7.9946 2.00000
100 -7.9198 2.00000
101 -7.8884 2.00000
102 -7.8654 2.00000
103 -7.8509 2.00000
104 -7.8214 2.00000
105 -7.7822 2.00000
106 -7.7569 2.00000
107 -7.6865 2.00000
108 -7.6736 2.00000
109 -7.6486 2.00000
110 -7.5870 2.00000
111 -7.4911 2.00000
112 -7.4907 2.00000
113 -7.4389 2.00000
114 -7.4170 2.00000
115 -7.3022 2.00000
116 -7.1740 2.00000
117 -7.0367 2.00000
118 -6.8934 2.00000
119 -6.8712 2.00000
120 -6.7377 2.00000
121 -6.6666 2.00000
122 -6.6450 2.00000
123 -6.6311 2.00000
124 -6.5745 2.00000
125 -6.3915 2.00000
126 -6.3157 2.00000
127 -6.1961 2.00000
128 -6.1854 2.00000
129 -6.1658 2.00000
130 -6.1186 2.00000
131 -5.9686 2.00000
132 -5.9073 2.00000
133 -5.4373 2.00000
134 -5.3722 2.00000
135 -5.2547 2.00000
136 -5.1744 2.00000
137 -5.1531 2.00000
138 -5.0482 2.00000
139 -4.9542 2.00000
140 -4.7227 2.00000
141 -4.6383 2.00000
142 -4.5849 2.00000
143 -4.4668 2.00000
144 -4.4421 2.00000
145 -4.3180 2.00000
146 -4.3169 2.00000
147 -4.1251 2.00000
148 -4.1227 2.00000
149 -4.0933 2.00000
150 -4.0533 2.00000
151 -3.9682 2.00000
152 -3.9623 2.00000
153 -3.6580 2.00000
154 -3.5719 2.00000
155 -2.6540 2.00000
156 -2.6260 2.00000
157 -2.5435 2.00000
158 -2.4334 2.00000
159 -2.3026 2.00000
160 -2.2907 2.00000
161 -1.3145 0.00000
162 -0.0385 0.00000
163 0.1789 0.00000
164 0.5993 0.00000
165 1.1613 0.00000
166 1.3917 0.00000
167 1.8387 0.00000
168 1.9170 0.00000
169 2.0561 0.00000
170 2.1175 0.00000
171 2.1827 0.00000
172 2.3551 0.00000
173 2.5546 0.00000
174 2.5801 0.00000
175 2.7440 0.00000
176 2.8698 0.00000
177 2.9634 0.00000
178 2.9841 0.00000
179 3.0173 0.00000
180 3.0983 0.00000
181 3.1531 0.00000
182 3.2493 0.00000
183 3.3742 0.00000
184 3.4095 0.00000
185 3.4978 0.00000
186 3.5774 0.00000
187 3.7279 0.00000
188 3.7551 0.00000
189 3.7893 0.00000
190 3.8443 0.00000
191 3.9664 0.00000
192 4.0795 0.00000
193 4.1433 0.00000
194 4.1723 0.00000
195 4.2587 0.00000
196 4.2743 0.00000
197 4.2834 0.00000
198 4.4971 0.00000
199 4.5157 0.00000
200 4.6600 0.00000
201 4.8469 0.00000
202 5.0362 0.00000
203 5.0879 0.00000
204 5.1399 0.00000
205 5.1489 0.00000
206 5.2166 0.00000
207 5.2875 0.00000
208 5.3129 0.00000
209 5.4391 0.00000
210 5.4713 0.00000
211 5.4728 0.00000
212 5.5047 0.00000
213 5.5321 0.00000
214 5.6216 0.00000
215 5.6656 0.00000
216 5.7017 0.00000
217 5.7343 0.00000
218 5.7786 0.00000
219 5.8451 0.00000
220 5.8536 0.00000
221 5.8693 0.00000
222 5.9391 0.00000
223 6.0406 0.00000
224 6.0657 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4570 2.00000
2 -28.4477 2.00000
3 -26.1499 2.00000
4 -26.1424 2.00000
5 -25.6346 2.00000
6 -25.5898 2.00000
7 -25.4420 2.00000
8 -25.4040 2.00000
9 -25.3289 2.00000
10 -25.2107 2.00000
11 -25.0192 2.00000
12 -24.9950 2.00000
13 -24.8393 2.00000
14 -24.8272 2.00000
15 -24.6026 2.00000
16 -24.5936 2.00000
17 -24.3803 2.00000
18 -24.3631 2.00000
19 -24.1442 2.00000
20 -24.1191 2.00000
21 -24.0537 2.00000
22 -23.9840 2.00000
23 -23.2659 2.00000
24 -23.2549 2.00000
25 -23.1413 2.00000
26 -23.1408 2.00000
27 -22.1769 2.00000
28 -22.1740 2.00000
29 -21.9142 2.00000
30 -21.9117 2.00000
31 -21.5555 2.00000
32 -21.4684 2.00000
33 -21.4245 2.00000
34 -21.3662 2.00000
35 -20.7181 2.00000
36 -20.6291 2.00000
37 -20.5800 2.00000
38 -20.5441 2.00000
39 -20.4062 2.00000
40 -20.3852 2.00000
41 -14.7259 2.00000
42 -14.5551 2.00000
43 -13.9804 2.00000
44 -13.9602 2.00000
45 -13.7906 2.00000
46 -13.7244 2.00000
47 -13.2893 2.00000
48 -13.1734 2.00000
49 -13.0072 2.00000
50 -13.0048 2.00000
51 -12.7309 2.00000
52 -12.7019 2.00000
53 -12.4816 2.00000
54 -12.4259 2.00000
55 -11.8651 2.00000
56 -11.8430 2.00000
57 -11.5271 2.00000
58 -11.4511 2.00000
59 -11.4480 2.00000
60 -11.2009 2.00000
61 -11.1415 2.00000
62 -11.1202 2.00000
63 -11.0223 2.00000
64 -10.9535 2.00000
65 -10.8737 2.00000
66 -10.8641 2.00000
67 -10.7066 2.00000
68 -10.5794 2.00000
69 -10.4604 2.00000
70 -10.4281 2.00000
71 -10.2153 2.00000
72 -10.1741 2.00000
73 -10.1355 2.00000
74 -10.1102 2.00000
75 -10.0412 2.00000
76 -9.9974 2.00000
77 -9.9915 2.00000
78 -9.8920 2.00000
79 -9.7296 2.00000
80 -9.6575 2.00000
81 -9.6440 2.00000
82 -9.5449 2.00000
83 -9.3653 2.00000
84 -9.3247 2.00000
85 -9.0045 2.00000
86 -8.9066 2.00000
87 -8.7417 2.00000
88 -8.6184 2.00000
89 -8.5200 2.00000
90 -8.4776 2.00000
91 -8.3426 2.00000
92 -8.2985 2.00000
93 -8.2734 2.00000
94 -8.2406 2.00000
95 -8.1967 2.00000
96 -8.1948 2.00000
97 -8.1357 2.00000
98 -8.0398 2.00000
99 -8.0259 2.00000
100 -7.9868 2.00000
101 -7.9517 2.00000
102 -7.9265 2.00000
103 -7.9185 2.00000
104 -7.8985 2.00000
105 -7.7856 2.00000
106 -7.7281 2.00000
107 -7.6937 2.00000
108 -7.6358 2.00000
109 -7.6115 2.00000
110 -7.5873 2.00000
111 -7.4871 2.00000
112 -7.4859 2.00000
113 -7.4564 2.00000
114 -7.4520 2.00000
115 -7.3917 2.00000
116 -7.3456 2.00000
117 -6.9615 2.00000
118 -6.9401 2.00000
119 -6.7949 2.00000
120 -6.7215 2.00000
121 -6.6728 2.00000
122 -6.6509 2.00000
123 -6.5626 2.00000
124 -6.5294 2.00000
125 -6.3811 2.00000
126 -6.3305 2.00000
127 -6.2523 2.00000
128 -6.2439 2.00000
129 -6.1451 2.00000
130 -6.1201 2.00000
131 -6.0289 2.00000
132 -6.0062 2.00000
133 -5.4545 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288580
Edisp (eV): -5.40489
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81103.38946 81590.64594-88181.91136 -435.85844 241.04204 472.93882
Hartree 85892.86145 86241.05440-80371.74704 -267.96225 107.40853 269.68646
E(xc) -1471.38485 -1470.58729 -1473.93130 -0.72488 0.67538 1.48217
Local ************************164193.11563 680.61171 -310.16890 -705.51209
n-local -842.58176 -835.22634 -858.67831 -2.81183 -2.76876 1.61940
augment 208.12340 208.05505 219.67922 1.41731 -2.57376 -2.23553
Kinetic 6085.98896 6072.49219 6264.13387 23.65998 -33.09530 -38.67016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86276 -6.82332 -5.99255 0.15858 -0.09724 0.02123
-------------------------------------------------------------------------------------
Total 5.88013 2.44603 -2.59319 -1.50980 0.42199 -0.66971
in kB 5.07574 2.11142 -2.23844 -1.30326 0.36427 -0.57810
external pressure = 1.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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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-----------------------------------------------------------------------------------------------
-.182E+02 0.265E+02 0.176E+03 -.144E-11 0.291E-12 0.253E-11 0.182E+02 -.265E+02 -.176E+03 -.374E-02 -.146E-01 -.186E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09550 9.72872 15.15028 -0.008203 -0.056691 -0.022510
3.49027 4.77842 15.15028 -0.008203 -0.056691 -0.022510
6.81853 9.16575 21.21201 0.084700 0.020230 -0.015137
3.21329 4.21546 21.21201 0.084700 0.020230 -0.015137
3.18717 8.19710 19.00780 -0.048332 -0.115381 -0.034603
4.02303 1.39457 12.83073 0.051161 -0.085250 -0.026120
6.79240 3.24681 19.00780 -0.048332 -0.115381 -0.034603
0.41779 6.34487 12.83073 0.051161 -0.085250 -0.026120
0.81703 2.43742 18.83320 0.087251 0.051794 -0.028361
6.54335 7.11495 12.21640 -0.032500 0.009671 0.005144
4.42226 7.38771 18.83320 0.087251 0.051794 -0.028361
2.93812 2.16466 12.21640 -0.032500 0.009671 0.005144
3.20198 8.69280 20.50097 -0.007403 0.024213 -0.000543
4.27021 0.09329 12.20361 0.006615 0.024467 0.034001
6.80721 3.74250 20.50097 -0.007403 0.024213 -0.000543
0.66498 5.04358 12.20361 0.006615 0.024467 0.034001
3.14002 9.38434 18.18434 0.016034 0.012652 0.026393
3.63069 1.09980 14.30455 -0.034128 -0.079004 0.044595
6.74526 4.43405 18.18434 0.016034 0.012652 0.026393
0.02546 6.05009 14.30455 -0.034128 -0.079004 0.044595
2.01166 7.30853 18.84525 -0.034465 0.027790 0.018594
5.27830 2.22631 12.87623 0.024922 0.016471 -0.013096
5.61690 2.35823 18.84525 -0.034465 0.027790 0.018594
1.67306 7.17661 12.87623 0.024922 0.016471 -0.013096
1.19037 0.61333 16.61290 0.001305 -0.016678 0.016816
5.61813 8.70038 14.05390 0.050272 -0.051903 -0.030501
4.79561 5.56362 16.61290 0.001305 -0.016678 0.016816
2.01290 3.75008 14.05390 0.050272 -0.051903 -0.030501
1.87260 4.97510 16.54600 -0.027179 0.023036 -0.036585
4.95531 4.67889 13.82688 -0.002647 -0.039919 -0.016484
5.47784 0.02480 16.54600 -0.027179 0.023036 -0.036585
1.35007 9.62918 13.82688 -0.002647 -0.039919 -0.016484
0.64196 7.83114 15.97030 -0.025084 0.055109 0.080005
6.85670 1.90712 14.80824 0.021455 0.054933 -0.004506
4.24719 2.88085 15.97030 -0.025084 0.055109 0.080005
3.25146 6.85742 14.80824 0.021455 0.054933 -0.004506
1.17898 0.59542 20.70059 -0.051033 -0.009131 0.053863
1.11331 7.84960 21.96019 -0.086091 -0.042496 0.013154
4.78422 5.54571 20.70059 -0.051033 -0.009131 0.053863
4.71855 2.89931 21.96019 -0.086091 -0.042496 0.013154
1.63350 5.51313 20.64946 0.009496 0.009664 -0.044524
1.72102 2.96506 21.98243 -0.000556 -0.006790 0.020609
5.23874 0.56283 20.64946 0.009496 0.009664 -0.044524
5.32625 7.91536 21.98243 -0.000556 -0.006790 0.020609
3.14296 5.25768 23.08856 -0.084148 0.045904 0.043291
3.23907 3.40938 19.37740 0.015095 -0.019548 -0.054674
6.74819 0.30739 23.08856 -0.084148 0.045904 0.043291
6.84430 8.35968 19.37740 0.015095 -0.019548 -0.054674
1.01073 1.42008 17.12382 0.004606 0.030521 0.003365
6.01045 8.03204 13.38580 -0.001840 0.041948 0.016101
4.61597 6.37037 17.12382 0.004606 0.030521 0.003365
2.40521 3.08175 13.38580 -0.001840 0.041948 0.016101
1.90247 0.13354 17.08145 -0.024119 0.009636 -0.002443
5.06382 9.24375 13.39479 0.025027 -0.023724 0.019927
5.50771 5.08383 17.08145 -0.024119 0.009636 -0.002443
1.45859 4.29345 13.39479 0.025027 -0.023724 0.019927
1.14959 4.62689 15.98271 -0.017849 0.049238 -0.057102
5.80540 5.17267 13.97376 0.045897 0.037984 0.014236
4.75482 9.57718 15.98271 -0.017849 0.049238 -0.057102
2.20016 0.22237 13.97376 0.045897 0.037984 0.014236
1.62223 5.91583 16.66773 -0.006308 -0.020780 -0.000203
5.12858 3.87722 13.26209 -0.031068 0.003390 0.014833
5.22747 0.96553 16.66773 -0.006308 -0.020780 -0.000203
1.52334 8.82751 13.26209 -0.031068 0.003390 0.014833
1.57883 7.89262 15.67919 0.033438 0.019595 -0.005404
6.24403 2.01114 13.97334 0.008022 0.020260 0.001508
5.18407 2.94233 15.67919 0.033438 0.019595 -0.005404
2.63880 6.96143 13.97334 0.008022 0.020260 0.001508
0.29297 7.11368 15.29513 -0.030009 -0.017621 -0.034964
0.48183 2.37008 14.56242 -0.037476 -0.014448 -0.002783
3.89820 2.16339 15.29513 -0.030009 -0.017621 -0.034964
4.08706 7.32037 14.56242 -0.037476 -0.014448 -0.002783
1.03541 1.19078 19.90107 -0.033421 0.058700 -0.048553
1.04985 6.93968 21.56208 -0.004627 0.013549 0.008048
4.64065 6.14107 19.90107 -0.033421 0.058700 -0.048553
4.65508 1.98939 21.56208 -0.004627 0.013549 0.008048
1.98745 0.05407 20.49913 0.057746 -0.055529 0.005034
1.95239 8.16984 21.52341 0.055661 0.031338 -0.020897
5.59269 5.00436 20.49913 0.057746 -0.055529 0.005034
5.55763 3.21955 21.52341 0.055661 0.031338 -0.020897
0.82472 4.96423 20.45683 0.002935 0.019218 0.004650
0.87589 3.23971 21.52885 -0.015152 -0.009586 0.004099
4.42996 0.01393 20.45683 0.002935 0.019218 0.004650
4.48113 8.19001 21.52885 -0.015152 -0.009586 0.004099
1.80182 6.09390 19.82927 -0.009545 -0.011465 0.043585
1.74946 2.00433 21.74383 -0.005675 0.010997 -0.011202
5.40706 1.14361 19.82927 -0.009545 -0.011465 0.043585
5.35469 6.95463 21.74383 -0.005675 0.010997 -0.011202
2.63259 6.09287 23.08711 0.050556 -0.128848 0.010796
2.42498 3.21345 18.85875 -0.031246 0.005494 0.017820
6.23782 1.14258 23.08711 0.050556 -0.128848 0.010796
6.03021 8.16375 18.85875 -0.031246 0.005494 0.017820
6.36108 9.65063 23.78823 0.016910 0.053511 -0.033788
0.41855 8.04139 18.86750 0.021002 0.023482 0.024516
2.75585 4.70033 23.78823 0.016910 0.053511 -0.033788
4.02378 3.09109 18.86750 0.021002 0.023482 0.024516
-----------------------------------------------------------------------------------
total drift: -0.008135 -0.004025 -0.002413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0787833195 eV
energy without entropy= -505.0787833195 energy(sigma->0) = -505.07878332
d Force = 0.3557720E-02[ 0.310E-02, 0.402E-02] d Energy = 0.3546743E-02 0.110E-04
d Force = 0.4586830E+01[ 0.459E+01, 0.458E+01] d Ewald = 0.4586831E+01-0.817E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003547 1 .order -0.003558 -0.004017 -0.003098
(g-gl).g = 0.292E-01 g.g = 0.300E-01 gl.gl = 0.194E-01
g(Force) = 0.300E-01 g(Stress)= 0.000E+00 ortho = 0.268E-03
gamma = 1.50734
trial = 0.13234
opt step = 0.52937 (harmonic = 0.57839) maximal distance =0.01048599
next E = -505.084015 (d E = -0.00878)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3864521E-02 (-0.4707428E+00)
number of electron 319.9999993 magnetization
augmentation part 24.2898602 magnetization
free energy = -0.499670029777E+03 energy without entropy= -0.499670029777E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.9015505E-02 (-0.1059304E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2923677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
0.9838
free energy = -0.499679045282E+03 energy without entropy= -0.499679045282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.8264857E-03 (-0.2522650E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2905136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
1.0348 1.7241
free energy = -0.499678218796E+03 energy without entropy= -0.499678218796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1786506E-03 (-0.1640848E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2902807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.1210 1.0022 1.0022
free energy = -0.499678040146E+03 energy without entropy= -0.499678040146E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1068666E-04 (-0.2984231E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2902772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
2.3555 0.8976 1.0757 1.0757
free energy = -0.499678029459E+03 energy without entropy= -0.499678029459E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1198292E-05 (-0.3893024E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2902772 magnetization
free energy = -0.499678030657E+03 energy without entropy= -0.499678030657E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5889 2 -41.5889 3 -44.5880 4 -44.5880 5-100.0060
6 -96.3805 7-100.0060 8 -96.3805 9 -79.7371 10 -75.8827
11 -79.7371 12 -75.8827 13 -80.1133 14 -75.8969 15 -80.1133
16 -75.8969 17 -79.3567 18 -76.3195 19 -79.3567 20 -76.3195
21 -79.7069 22 -76.2425 23 -79.7069 24 -76.2425 25 -78.4219
26 -76.8812 27 -78.4219 28 -76.8812 29 -78.5057 30 -76.7797
31 -78.5057 32 -76.7797 33 -77.4973 34 -77.3505 35 -77.4973
36 -77.3505 37 -80.6872 38 -80.6140 39 -80.6872 40 -80.6140
41 -80.6410 42 -80.5566 43 -80.6410 44 -80.5566 45 -81.4447
46 -79.8452 47 -81.4447 48 -79.8452 49 -42.4080 50 -39.7106
51 -42.4080 52 -39.7106 53 -42.1728 54 -39.7870 55 -42.1728
56 -39.7870 57 -42.1110 58 -40.1025 59 -42.1110 60 -40.1025
61 -42.1989 62 -40.0501 63 -42.1989 64 -40.0501 65 -41.4467
66 -39.8308 67 -41.4467 68 -39.8308 69 -39.9764 70 -41.0335
71 -39.9764 72 -41.0335 73 -43.6514 74 -44.0900 75 -43.6514
76 -44.0900 77 -44.0741 78 -43.9802 79 -44.0741 80 -43.9802
81 -44.0353 82 -43.9777 83 -44.0353 84 -43.9777 85 -43.4141
86 -44.0711 87 -43.4141 88 -44.0711 89 -45.2051 90 -43.2502
91 -45.2051 92 -43.2502 93 -45.2816 94 -43.1600 95 -45.2816
96 -43.1600
E-fermi : -2.0214 XC(G=0): -4.2244 alpha+bet : -3.1374
Fermi energy: -2.0214221822
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4550 2.00000
2 -28.4364 2.00000
3 -26.1474 2.00000
4 -26.1328 2.00000
5 -25.6382 2.00000
6 -25.5410 2.00000
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61 -11.1248 2.00000
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63 -11.0761 2.00000
64 -10.9240 2.00000
65 -10.8840 2.00000
66 -10.8580 2.00000
67 -10.6793 2.00000
68 -10.6047 2.00000
69 -10.4909 2.00000
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72 -10.2184 2.00000
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96 -8.1969 2.00000
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98 -8.0873 2.00000
99 -7.9859 2.00000
100 -7.9157 2.00000
101 -7.8814 2.00000
102 -7.8597 2.00000
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104 -7.8182 2.00000
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107 -7.6792 2.00000
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130 -6.1223 2.00000
131 -5.9732 2.00000
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133 -5.4376 2.00000
134 -5.3717 2.00000
135 -5.2581 2.00000
136 -5.1770 2.00000
137 -5.1601 2.00000
138 -5.0561 2.00000
139 -4.9625 2.00000
140 -4.7341 2.00000
141 -4.6498 2.00000
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143 -4.4734 2.00000
144 -4.4516 2.00000
145 -4.3240 2.00000
146 -4.3232 2.00000
147 -4.1400 2.00000
148 -4.1301 2.00000
149 -4.1062 2.00000
150 -4.0614 2.00000
151 -3.9786 2.00000
152 -3.9708 2.00000
153 -3.6654 2.00000
154 -3.5790 2.00000
155 -2.6657 2.00000
156 -2.6367 2.00000
157 -2.5598 2.00000
158 -2.4467 2.00000
159 -2.3238 2.00000
160 -2.3103 2.00000
161 -1.2958 0.00000
162 -0.0133 0.00000
163 0.1881 0.00000
164 0.6181 0.00000
165 1.1785 0.00000
166 1.3985 0.00000
167 1.8496 0.00000
168 1.9320 0.00000
169 2.0628 0.00000
170 2.1146 0.00000
171 2.1968 0.00000
172 2.3712 0.00000
173 2.5505 0.00000
174 2.5818 0.00000
175 2.7353 0.00000
176 2.8604 0.00000
177 2.9504 0.00000
178 2.9771 0.00000
179 3.0170 0.00000
180 3.0877 0.00000
181 3.1592 0.00000
182 3.2572 0.00000
183 3.3809 0.00000
184 3.4128 0.00000
185 3.5008 0.00000
186 3.5777 0.00000
187 3.7322 0.00000
188 3.7673 0.00000
189 3.7945 0.00000
190 3.8442 0.00000
191 3.9692 0.00000
192 4.0754 0.00000
193 4.1449 0.00000
194 4.1699 0.00000
195 4.2600 0.00000
196 4.2693 0.00000
197 4.2895 0.00000
198 4.5051 0.00000
199 4.5161 0.00000
200 4.6710 0.00000
201 4.8492 0.00000
202 5.0442 0.00000
203 5.0954 0.00000
204 5.1316 0.00000
205 5.1449 0.00000
206 5.2308 0.00000
207 5.2903 0.00000
208 5.3037 0.00000
209 5.4389 0.00000
210 5.4722 0.00000
211 5.4730 0.00000
212 5.5035 0.00000
213 5.5364 0.00000
214 5.6106 0.00000
215 5.6612 0.00000
216 5.6964 0.00000
217 5.7276 0.00000
218 5.7776 0.00000
219 5.8350 0.00000
220 5.8546 0.00000
221 5.8739 0.00000
222 5.9329 0.00000
223 6.0380 0.00000
224 6.0697 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4483 2.00000
2 -28.4390 2.00000
3 -26.1430 2.00000
4 -26.1357 2.00000
5 -25.6212 2.00000
6 -25.5760 2.00000
7 -25.4274 2.00000
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10 -25.1989 2.00000
11 -25.0080 2.00000
12 -24.9847 2.00000
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16 -24.5975 2.00000
17 -24.3776 2.00000
18 -24.3596 2.00000
19 -24.1469 2.00000
20 -24.1268 2.00000
21 -24.0344 2.00000
22 -23.9700 2.00000
23 -23.2634 2.00000
24 -23.2519 2.00000
25 -23.1442 2.00000
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27 -22.1806 2.00000
28 -22.1774 2.00000
29 -21.9271 2.00000
30 -21.9246 2.00000
31 -21.5601 2.00000
32 -21.4721 2.00000
33 -21.4276 2.00000
34 -21.3690 2.00000
35 -20.7391 2.00000
36 -20.6548 2.00000
37 -20.5893 2.00000
38 -20.5497 2.00000
39 -20.3988 2.00000
40 -20.3751 2.00000
41 -14.7258 2.00000
42 -14.5565 2.00000
43 -13.9880 2.00000
44 -13.9697 2.00000
45 -13.7794 2.00000
46 -13.7120 2.00000
47 -13.2770 2.00000
48 -13.1692 2.00000
49 -13.0002 2.00000
50 -12.9920 2.00000
51 -12.7182 2.00000
52 -12.6966 2.00000
53 -12.4800 2.00000
54 -12.4209 2.00000
55 -11.8615 2.00000
56 -11.8419 2.00000
57 -11.5241 2.00000
58 -11.4486 2.00000
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60 -11.1973 2.00000
61 -11.1283 2.00000
62 -11.1044 2.00000
63 -11.0300 2.00000
64 -10.9639 2.00000
65 -10.8697 2.00000
66 -10.8629 2.00000
67 -10.7073 2.00000
68 -10.5826 2.00000
69 -10.4412 2.00000
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71 -10.2097 2.00000
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97 -8.1281 2.00000
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99 -8.0299 2.00000
100 -7.9832 2.00000
101 -7.9425 2.00000
102 -7.9224 2.00000
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148 -4.1592 2.00000
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155 -2.6523 2.00000
156 -2.6395 2.00000
157 -2.5295 2.00000
158 -2.4721 2.00000
159 -2.3266 2.00000
160 -2.3181 2.00000
161 -0.9276 0.00000
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164 0.7528 0.00000
165 0.8896 0.00000
166 1.4443 0.00000
167 1.5841 0.00000
168 1.8145 0.00000
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196 4.4008 0.00000
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204 5.0693 0.00000
205 5.0957 0.00000
206 5.1405 0.00000
207 5.1839 0.00000
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223 6.0114 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.4457 2.00000
2 -28.4457 2.00000
3 -26.1399 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288542
Edisp (eV): -5.40588
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81092.09693 81583.98977-88177.75579 -435.65801 244.31256 476.61904
Hartree 85882.46318 86230.70877-80364.96551 -268.93076 108.61199 271.31488
E(xc) -1471.31580 -1470.51108 -1473.87008 -0.72438 0.67548 1.49522
Local ************************164182.27154 681.37104 -314.28589 -710.44008
n-local -842.45082 -835.12950 -858.76374 -2.65182 -2.63501 1.61411
augment 208.14094 208.01299 219.61502 1.43421 -2.57478 -2.26138
Kinetic 6086.17327 6071.78414 6263.57455 23.62223 -33.34406 -39.11416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86262 -6.81632 -5.99479 0.15582 -0.10092 0.02687
-------------------------------------------------------------------------------------
Total 5.53137 2.66973 -3.15016 -1.38167 0.65937 -0.74550
in kB 4.77469 2.30452 -2.71922 -1.19266 0.56917 -0.64352
external pressure = 1.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.185E+02 0.244E+02 0.178E+03 -.227E-12 -.842E-12 0.333E-11 0.185E+02 -.244E+02 -.178E+03 -.160E-01 -.503E-01 -.444E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09602 9.73166 15.14838 -0.017287 -0.071210 -0.009348
3.49078 4.78136 15.14838 -0.017287 -0.071210 -0.009348
6.81997 9.16601 21.21042 0.070685 0.021601 0.007623
3.21474 4.21572 21.21042 0.070685 0.021601 0.007623
3.18639 8.19751 19.00714 0.098785 -0.028178 -0.003507
4.02353 1.38853 12.82996 -0.077959 0.111523 0.082222
6.79163 3.24722 19.00714 0.098785 -0.028178 -0.003507
0.41829 6.33883 12.82996 -0.077959 0.111523 0.082222
0.81864 2.43837 18.83373 0.032421 0.094867 -0.033127
6.53998 7.10770 12.21517 0.060224 -0.060322 0.032183
4.42387 7.38867 18.83373 0.032421 0.094867 -0.033127
2.93474 2.15740 12.21517 0.060224 -0.060322 0.032183
3.20240 8.69384 20.50294 -0.026271 0.014545 -0.071506
4.27231 0.08886 12.20590 0.029395 -0.053680 -0.015874
6.80764 3.74355 20.50294 -0.026271 0.014545 -0.071506
0.66708 5.03915 12.20590 0.029395 -0.053680 -0.015874
3.13868 9.38642 18.18311 0.015651 -0.071902 0.087903
3.62975 1.09707 14.30691 -0.015851 -0.080959 -0.009849
6.74392 4.43613 18.18311 0.015651 -0.071902 0.087903
0.02452 6.04737 14.30691 -0.015851 -0.080959 -0.009849
2.01429 7.30815 18.84713 -0.116708 -0.007442 -0.013653
5.27527 2.22545 12.87896 0.034569 -0.016307 -0.035065
5.61953 2.35785 18.84713 -0.116708 -0.007442 -0.013653
1.67004 7.17574 12.87896 0.034569 -0.016307 -0.035065
1.18796 0.61287 16.61419 -0.019733 0.004094 0.008024
5.62600 8.69713 14.05133 0.003206 -0.001027 -0.030910
4.79319 5.56317 16.61419 -0.019733 0.004094 0.008024
2.02076 3.74683 14.05133 0.003206 -0.001027 -0.030910
1.86769 4.97468 16.54023 -0.031137 -0.008290 -0.057772
4.95548 4.67788 13.82612 0.048394 0.054938 0.037684
5.47292 0.02438 16.54023 -0.031137 -0.008290 -0.057772
1.35024 9.62817 13.82612 0.048394 0.054938 0.037684
0.63987 7.83555 15.97423 0.013130 0.017188 0.025129
6.85881 1.90976 14.80976 -0.028436 0.041714 -0.021119
4.24510 2.88525 15.97423 0.013130 0.017188 0.025129
3.25357 6.86006 14.80976 -0.028436 0.041714 -0.021119
1.18077 0.59521 20.70019 -0.006016 -0.044375 0.033599
1.11064 7.84846 21.96222 -0.012020 0.015334 -0.023873
4.78600 5.54550 20.70019 -0.006016 -0.044375 0.033599
4.71587 2.89816 21.96222 -0.012020 0.015334 -0.023873
1.63217 5.51342 20.64923 0.008376 0.006108 -0.069452
1.72113 2.96668 21.98406 0.016248 0.021064 0.023987
5.23741 0.56312 20.64923 0.008376 0.006108 -0.069452
5.32636 7.91698 21.98406 0.016248 0.021064 0.023987
3.14120 5.25392 23.09248 -0.001324 0.059755 -0.058668
3.23912 3.40958 19.37579 0.061317 -0.008125 -0.028165
6.74644 0.30363 23.09248 -0.001324 0.059755 -0.058668
6.84436 8.35988 19.37579 0.061317 -0.008125 -0.028165
1.01172 1.42224 17.12234 0.007074 0.026922 0.000199
6.01546 8.02880 13.38212 0.004517 0.030352 0.003118
4.61696 6.37254 17.12234 0.007074 0.026922 0.000199
2.41022 3.07851 13.38212 0.004517 0.030352 0.003118
1.90016 0.13356 17.08192 -0.006459 -0.001978 0.009945
5.06897 9.24236 13.39489 0.052692 -0.059355 0.040309
5.50540 5.08385 17.08192 -0.006459 -0.001978 0.009945
1.46374 4.29207 13.39489 0.052692 -0.059355 0.040309
1.14356 4.63370 15.97264 0.006808 0.062878 -0.041156
5.80678 5.17301 13.97608 -0.007575 0.002557 0.000867
4.74879 9.58399 15.97264 0.006808 0.062878 -0.041156
2.20154 0.22271 13.97608 -0.007575 0.002557 0.000867
1.62217 5.91523 16.66738 -0.016889 0.003235 0.003136
5.12916 3.87676 13.26384 -0.023926 -0.041523 -0.021640
5.22740 0.96493 16.66738 -0.016889 0.003235 0.003136
1.52392 8.82705 13.26384 -0.023926 -0.041523 -0.021640
1.57752 7.89640 15.68193 -0.011593 0.016814 0.010708
6.24418 2.01228 13.97553 0.018426 0.022459 0.015592
5.18275 2.94610 15.68193 -0.011593 0.016814 0.010708
2.63895 6.96258 13.97553 0.018426 0.022459 0.015592
0.29086 7.11808 15.29839 -0.021909 -0.006287 -0.016954
0.48275 2.37240 14.56251 -0.004828 0.000139 -0.012668
3.89610 2.16779 15.29839 -0.021909 -0.006287 -0.016954
4.08798 7.32269 14.56251 -0.004828 0.000139 -0.012668
1.03629 1.19146 19.90145 -0.034306 0.058562 -0.045038
1.04872 6.93988 21.56298 -0.013519 -0.021110 -0.002246
4.64153 6.14175 19.90145 -0.034306 0.058562 -0.045038
4.65396 1.98958 21.56298 -0.013519 -0.021110 -0.002246
1.98995 0.05256 20.49539 0.004707 -0.018537 0.032302
1.94993 8.17064 21.52280 0.007147 0.009829 0.017348
5.59518 5.00285 20.49539 0.004707 -0.018537 0.032302
5.55516 3.22034 21.52280 0.007147 0.009829 0.017348
0.82313 4.96444 20.45497 0.016747 0.022667 0.020733
0.87716 3.24235 21.52985 -0.030893 -0.011385 -0.000084
4.42836 0.01414 20.45497 0.016747 0.022667 0.020733
4.48239 8.19265 21.52985 -0.030893 -0.011385 -0.000084
1.80126 6.09296 19.82810 -0.007955 -0.020330 0.069943
1.75055 2.00720 21.74455 -0.006587 -0.024043 -0.016845
5.40650 1.14267 19.82810 -0.007955 -0.020330 0.069943
5.35579 6.95750 21.74455 -0.006587 -0.024043 -0.016845
2.63222 6.08853 23.08450 0.016294 -0.090921 0.032652
2.42559 3.21265 18.85841 -0.067907 -0.004354 -0.006134
6.23746 1.13824 23.08450 0.016294 -0.090921 0.032652
6.03082 8.16294 18.85841 -0.067907 -0.004354 -0.006134
6.36130 9.64918 23.79223 -0.030134 0.009914 0.028408
0.41905 8.04285 18.86609 0.010405 0.022579 0.021038
2.75606 4.69888 23.79223 -0.030134 0.009914 0.028408
4.02428 3.09256 18.86609 0.010405 0.022579 0.021038
-----------------------------------------------------------------------------------
total drift: -0.005572 -0.001676 -0.001364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0839130277 eV
energy without entropy= -505.0839130277 energy(sigma->0) = -505.08391303
d Force = 0.5153012E-02[ 0.101E-02, 0.929E-02] d Energy = 0.5129708E-02 0.233E-04
d Force = 0.1379312E+02[ 0.138E+02, 0.138E+02] d Ewald = 0.1379313E+02-0.141E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2298820E-02 (-0.6369140E-01)
number of electron 319.9999995 magnetization
augmentation part 24.2898729 magnetization
free energy = -0.499680328279E+03 energy without entropy= -0.499680328279E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1248910E-02 (-0.1433858E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2901211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
1.0061
free energy = -0.499681577189E+03 energy without entropy= -0.499681577189E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1118736E-03 (-0.3117008E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2900525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
1.0149 1.7910
free energy = -0.499681465316E+03 energy without entropy= -0.499681465316E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2030718E-04 (-0.1879767E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2900583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.0739 1.0279 1.0279
free energy = -0.499681445008E+03 energy without entropy= -0.499681445008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2133129E-05 (-0.2944846E-05)
number of electron 319.9999995 magnetization
augmentation part 24.2900583 magnetization
free energy = -0.499681447142E+03 energy without entropy= -0.499681447142E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3850 7-100.0058 8 -96.3850 9 -79.7487 10 -75.8961
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91 -45.2201 92 -43.2419 93 -45.2710 94 -43.1658 95 -45.2710
96 -43.1658
E-fermi : -2.0222 XC(G=0): -4.2265 alpha+bet : -3.1374
Fermi energy: -2.0221737338
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288520
Edisp (eV): -5.40621
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81095.37043 81583.40568-88180.50927 -436.91454 243.50099 476.96083
Hartree 85883.73966 86230.66972-80366.59651 -269.09439 108.63188 271.25228
E(xc) -1471.30635 -1470.50736 -1473.87034 -0.72473 0.67560 1.49705
Local ************************164186.57842 682.56574 -313.57190 -710.64105
n-local -842.40004 -835.19931 -858.77381 -2.68115 -2.68119 1.63320
augment 208.13221 208.01331 219.61316 1.43141 -2.58280 -2.26370
Kinetic 6085.92310 6071.91242 6263.59743 23.64808 -33.36358 -39.18938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.86071 -6.81379 -5.99589 0.15450 -0.10153 0.02844
-------------------------------------------------------------------------------------
Total 5.55563 2.64390 -3.21815 -1.61509 0.50747 -0.72231
in kB 4.79563 2.28222 -2.77792 -1.39415 0.43805 -0.62350
external pressure = 1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.177E+02 -.635E+02 0.570E+01 -.197E+02 0.714E+02 -.449E+01 0.194E+01 -.789E+01 -.118E+01 -.159E-03 0.218E-03 -.922E-03
-.137E+02 0.301E+02 0.193E+03 0.149E+02 -.362E+02 -.197E+03 -.119E+01 0.609E+01 0.438E+01 -.657E-04 -.196E-03 -.387E-03
0.177E+02 -.635E+02 0.570E+01 -.197E+02 0.714E+02 -.449E+01 0.194E+01 -.789E+01 -.118E+01 -.159E-03 0.218E-03 -.922E-03
-.137E+02 0.301E+02 0.193E+03 0.149E+02 -.362E+02 -.197E+03 -.119E+01 0.609E+01 0.438E+01 -.658E-04 -.196E-03 -.387E-03
-.720E+02 -.117E+02 0.662E+02 0.797E+02 0.123E+02 -.685E+02 -.765E+01 -.526E+00 0.235E+01 -.264E-03 0.689E-04 -.595E-03
0.232E+01 -.516E+01 0.156E+03 -.567E+01 0.571E+01 -.161E+03 0.338E+01 -.518E+00 0.458E+01 -.644E-04 0.481E-04 -.683E-03
-.720E+02 -.117E+02 0.662E+02 0.797E+02 0.123E+02 -.685E+02 -.765E+01 -.526E+00 0.235E+01 -.265E-03 0.690E-04 -.595E-03
0.232E+01 -.516E+01 0.156E+03 -.567E+01 0.571E+01 -.161E+03 0.338E+01 -.518E+00 0.458E+01 -.647E-04 0.479E-04 -.684E-03
0.264E+02 0.250E+02 0.769E+02 -.285E+02 -.288E+02 -.804E+02 0.205E+01 0.383E+01 0.351E+01 -.363E-04 0.109E-03 -.461E-03
-.591E+02 -.336E+02 0.114E+03 0.659E+02 0.374E+02 -.116E+03 -.680E+01 -.376E+01 0.193E+01 0.188E-03 0.906E-04 -.485E-03
0.264E+02 0.250E+02 0.769E+02 -.285E+02 -.288E+02 -.804E+02 0.205E+01 0.383E+01 0.351E+01 -.362E-04 0.109E-03 -.461E-03
-.591E+02 -.336E+02 0.114E+03 0.659E+02 0.374E+02 -.116E+03 -.680E+01 -.376E+01 0.193E+01 0.188E-03 0.904E-04 -.485E-03
0.166E+01 -.201E+02 -.455E+02 -.275E+01 0.244E+02 0.399E+02 0.108E+01 -.424E+01 0.561E+01 -.372E-04 -.231E-04 -.118E-02
0.195E+02 0.604E+02 -.142E+03 -.201E+02 -.674E+02 0.139E+03 0.533E+00 0.701E+01 0.298E+01 -.836E-04 0.227E-03 -.816E-03
0.166E+01 -.201E+02 -.455E+02 -.275E+01 0.244E+02 0.399E+02 0.108E+01 -.424E+01 0.561E+01 -.372E-04 -.231E-04 -.118E-02
0.195E+02 0.604E+02 -.142E+03 -.201E+02 -.674E+02 0.139E+03 0.533E+00 0.701E+01 0.298E+01 -.835E-04 0.227E-03 -.816E-03
-.485E+02 0.151E+02 -.108E+03 0.546E+02 -.192E+02 0.107E+03 -.613E+01 0.410E+01 0.146E+01 0.241E-04 -.864E-04 -.976E-03
-.479E+02 -.204E+02 -.150E+03 0.541E+02 0.229E+02 0.146E+03 -.619E+01 -.245E+01 0.313E+01 -.125E-03 0.101E-03 -.944E-03
-.485E+02 0.151E+02 -.108E+03 0.546E+02 -.192E+02 0.107E+03 -.613E+01 0.410E+01 0.146E+01 0.240E-04 -.864E-04 -.975E-03
-.479E+02 -.204E+02 -.150E+03 0.541E+02 0.229E+02 0.146E+03 -.619E+01 -.245E+01 0.313E+01 -.125E-03 0.101E-03 -.944E-03
0.478E+02 0.155E+02 -.105E+03 -.540E+02 -.196E+02 0.104E+03 0.609E+01 0.411E+01 0.137E+01 -.176E-03 -.355E-04 -.115E-02
0.496E+02 -.161E+02 -.147E+03 -.560E+02 0.182E+02 0.144E+03 0.635E+01 -.214E+01 0.332E+01 0.750E-04 0.447E-04 -.900E-03
0.478E+02 0.155E+02 -.105E+03 -.540E+02 -.196E+02 0.104E+03 0.609E+01 0.411E+01 0.137E+01 -.176E-03 -.354E-04 -.115E-02
0.496E+02 -.161E+02 -.147E+03 -.560E+02 0.182E+02 0.144E+03 0.635E+01 -.214E+01 0.332E+01 0.750E-04 0.447E-04 -.900E-03
-.297E+01 -.141E+02 -.420E+02 0.413E+01 0.179E+02 0.366E+02 -.117E+01 -.380E+01 0.541E+01 -.392E-04 0.518E-04 -.121E-02
-.147E+02 0.679E+02 -.159E+03 0.149E+02 -.756E+02 0.158E+03 -.268E+00 0.762E+01 0.179E+01 0.445E-04 0.119E-04 -.823E-03
-.297E+01 -.141E+02 -.420E+02 0.413E+01 0.179E+02 0.366E+02 -.117E+01 -.380E+01 0.541E+01 -.393E-04 0.518E-04 -.121E-02
-.147E+02 0.679E+02 -.159E+03 0.149E+02 -.756E+02 0.158E+03 -.268E+00 0.762E+01 0.179E+01 0.445E-04 0.119E-04 -.823E-03
0.390E+02 -.700E+02 -.191E+03 -.432E+02 0.772E+02 0.191E+03 0.419E+01 -.723E+01 0.214E+00 -.972E-04 0.154E-03 -.305E-03
0.395E+02 0.106E+02 -.279E+01 -.462E+02 -.122E+02 -.141E+01 0.666E+01 0.155E+01 0.417E+01 -.511E-04 -.325E-04 -.119E-02
0.390E+02 -.700E+02 -.191E+03 -.432E+02 0.772E+02 0.191E+03 0.419E+01 -.723E+01 0.214E+00 -.973E-04 0.154E-03 -.305E-03
0.395E+02 0.106E+02 -.279E+01 -.462E+02 -.122E+02 -.141E+01 0.666E+01 0.155E+01 0.417E+01 -.512E-04 -.325E-04 -.119E-02
0.311E+02 0.455E+02 -.247E+03 -.343E+02 -.505E+02 0.254E+03 0.315E+01 0.498E+01 -.605E+01 -.748E-05 0.148E-04 -.217E-04
-.334E+02 0.197E+02 -.586E+01 0.398E+02 -.222E+02 0.177E+01 -.631E+01 0.250E+01 0.406E+01 0.859E-04 -.290E-04 -.106E-02
0.311E+02 0.455E+02 -.247E+03 -.343E+02 -.505E+02 0.254E+03 0.315E+01 0.498E+01 -.605E+01 -.744E-05 0.148E-04 -.218E-04
-.334E+02 0.197E+02 -.586E+01 0.398E+02 -.222E+02 0.177E+01 -.631E+01 0.250E+01 0.406E+01 0.859E-04 -.290E-04 -.106E-02
-----------------------------------------------------------------------------------------------
-.185E+02 0.244E+02 0.178E+03 0.632E-12 -.320E-13 -.140E-11 0.185E+02 -.244E+02 -.178E+03 -.352E-02 0.378E-02 -.215E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09601 9.73187 15.14768 -0.017677 -0.067647 -0.004003
3.49077 4.78158 15.14768 -0.017677 -0.067647 -0.004003
6.82116 9.16631 21.20999 0.059309 0.018347 0.011133
3.21592 4.21602 21.20999 0.059309 0.018347 0.011133
3.18715 8.19735 19.00689 0.028845 -0.025533 0.018570
4.02289 1.38773 12.83056 -0.021523 0.021718 0.068046
6.79239 3.24706 19.00689 0.028845 -0.025533 0.018570
0.41766 6.33803 12.83056 -0.021523 0.021718 0.068046
0.81948 2.43965 18.83357 0.050105 0.069719 -0.033799
6.53951 7.10475 12.21511 0.033333 -0.036806 0.017743
4.42472 7.38995 18.83357 0.050105 0.069719 -0.033799
2.93427 2.15446 12.21511 0.033333 -0.036806 0.017743
3.20227 8.69433 20.50284 -0.021109 0.006217 -0.073038
4.27329 0.08689 12.20648 0.018348 0.000146 0.009640
6.80750 3.74403 20.50284 -0.021109 0.006217 -0.073038
0.66805 5.03719 12.20648 0.018348 0.000146 0.009640
3.13841 9.38635 18.18362 0.017696 -0.058826 0.070108
3.62929 1.09537 14.30757 -0.011313 -0.062621 -0.004440
6.74365 4.43606 18.18362 0.017696 -0.058826 0.070108
0.02405 6.04567 14.30757 -0.011313 -0.062621 -0.004440
2.01395 7.30795 18.84759 -0.071394 0.010774 -0.017874
5.27466 2.22500 12.87947 0.020399 -0.016717 -0.032406
5.61918 2.35766 18.84759 -0.071394 0.010774 -0.017874
1.66942 7.17530 12.87947 0.020399 -0.016717 -0.032406
1.18698 0.61277 16.61469 -0.022887 0.012271 0.012076
5.62855 8.69607 14.05019 0.010211 -0.003944 -0.002213
4.79221 5.56306 16.61469 -0.022887 0.012271 0.012076
2.02332 3.74578 14.05019 0.010211 -0.003944 -0.002213
1.86580 4.97446 16.53778 -0.016667 -0.000517 -0.049752
4.95603 4.67812 13.82626 0.037426 0.036411 0.029329
5.47103 0.02416 16.53778 -0.016667 -0.000517 -0.049752
1.35079 9.62841 13.82626 0.037426 0.036411 0.029329
0.63933 7.83714 15.97575 0.007667 -0.007384 -0.003397
6.85919 1.91104 14.81003 -0.033454 0.032221 -0.012140
4.24456 2.88684 15.97575 0.007667 -0.007384 -0.003397
3.25396 6.86133 14.81003 -0.033454 0.032221 -0.012140
1.18128 0.59469 20.70041 0.000150 -0.017961 -0.011424
1.10966 7.84825 21.96262 0.010775 0.023864 -0.036046
4.78651 5.54498 20.70041 0.000150 -0.017961 -0.011424
4.71489 2.89795 21.96262 0.010775 0.023864 -0.036046
1.63183 5.51357 20.64845 0.011882 -0.016218 -0.031963
1.72133 2.96742 21.98483 0.006692 0.013037 0.009336
5.23706 0.56328 20.64845 0.011882 -0.016218 -0.031963
5.32656 7.91771 21.98483 0.006692 0.013037 0.009336
3.14063 5.25333 23.09314 0.034737 -0.021547 -0.047283
3.23976 3.40956 19.37499 0.007609 0.002650 -0.016658
6.74586 0.30303 23.09314 0.034737 -0.021547 -0.047283
6.84500 8.35986 19.37499 0.007609 0.002650 -0.016658
1.01211 1.42321 17.12186 0.009100 0.020184 -0.005168
6.01711 8.02807 13.38097 0.006126 0.023920 -0.003323
4.61735 6.37351 17.12186 0.009100 0.020184 -0.005168
2.41187 3.07777 13.38097 0.006126 0.023920 -0.003323
1.89936 0.13354 17.08217 -0.004987 -0.002828 0.011430
5.07116 9.24131 13.39534 0.035834 -0.043871 0.018158
5.50459 5.08384 17.08217 -0.004987 -0.002828 0.011430
1.46593 4.29101 13.39534 0.035834 -0.043871 0.018158
1.14169 4.63652 15.96899 -0.006073 0.057029 -0.050945
5.80714 5.17314 13.97683 -0.000081 0.001856 -0.000521
4.74693 9.58682 15.96899 -0.006073 0.057029 -0.050945
2.20191 0.22285 13.97683 -0.000081 0.001856 -0.000521
1.62197 5.91507 16.66729 -0.016913 0.003545 0.004484
5.12910 3.87619 13.26418 -0.022474 -0.026331 -0.012642
5.22721 0.96477 16.66729 -0.016913 0.003545 0.004484
1.52386 8.82648 13.26418 -0.022474 -0.026331 -0.012642
1.57698 7.89778 15.68292 -0.015853 0.016258 0.013417
6.24442 2.01288 13.97640 0.015030 0.024629 0.009560
5.18221 2.94749 15.68292 -0.015853 0.016258 0.013417
2.63918 6.96318 13.97640 0.015030 0.024629 0.009560
0.28996 7.11943 15.29926 -0.013722 0.005123 0.000599
0.48299 2.37314 14.56242 0.004388 0.004774 -0.016053
3.89520 2.16913 15.29926 -0.013722 0.005123 0.000599
4.08823 7.32344 14.56242 0.004388 0.004774 -0.016053
1.03622 1.19227 19.90111 -0.024554 0.028359 -0.007242
1.04822 6.93972 21.56324 -0.014076 -0.020986 -0.002690
4.64146 6.14257 19.90111 -0.024554 0.028359 -0.007242
4.65346 1.98943 21.56324 -0.014076 -0.020986 -0.002690
1.99080 0.05188 20.49452 -0.009997 -0.008084 0.037014
1.94921 8.17099 21.52278 -0.008628 0.000555 0.027869
5.59603 5.00218 20.49452 -0.009997 -0.008084 0.037014
5.55445 3.22070 21.52278 -0.008628 0.000555 0.027869
0.82279 4.96474 20.45459 0.012745 0.018706 0.020183
0.87725 3.24309 21.53017 -0.021701 -0.013100 0.006557
4.42802 0.01444 20.45459 0.012745 0.018706 0.020183
4.48248 8.19338 21.53017 -0.021701 -0.013100 0.006557
1.80100 6.09246 19.82844 -0.003313 0.000845 0.040052
1.75084 2.00788 21.74461 -0.005920 -0.015391 -0.012284
5.40624 1.14216 19.82844 -0.003313 0.000845 0.040052
5.35608 6.95817 21.74461 -0.005920 -0.015391 -0.012284
2.63227 6.08621 23.08399 -0.026995 -0.018402 0.034686
2.42509 3.21235 18.85823 -0.038884 0.000639 0.006407
6.23751 1.13591 23.08399 -0.026995 -0.018402 0.034686
6.03032 8.16264 18.85823 -0.038884 0.000639 0.006407
6.36106 9.64881 23.79381 -0.021708 0.021048 0.010386
0.41932 8.04355 18.86586 0.033494 0.009866 0.000522
2.75582 4.69852 23.79381 -0.021708 0.021048 0.010386
4.02455 3.09326 18.86586 0.033494 0.009866 0.000522
-----------------------------------------------------------------------------------
total drift: -0.005399 -0.008628 -0.001129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0876557678 eV
energy without entropy= -505.0876557678 energy(sigma->0) = -505.08765577
d Force = 0.3740264E-02[ 0.291E-02, 0.457E-02] d Energy = 0.3742740E-02-0.248E-05
d Force = 0.6410413E-01[ 0.649E-01, 0.633E-01] d Ewald = 0.6410402E-01 0.116E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003743 1 .order -0.003740 -0.004566 -0.002915
(g-gl).g = 0.180E-01 g.g = 0.200E-01 gl.gl = 0.300E-01
g(Force) = 0.200E-01 g(Stress)= 0.000E+00 ortho = 0.255E-02
gamma = 0.60172
trial = 0.21175
opt step = 0.58566 (harmonic = 0.58566) maximal distance =0.00781885
next E = -505.090227 (d E = -0.00631)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1533424E-02 (-0.1981192E+00)
number of electron 319.9999998 magnetization
augmentation part 24.2891609 magnetization
free energy = -0.499679911584E+03 energy without entropy= -0.499679911584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3867781E-02 (-0.4450091E-02)
number of electron 319.9999998 magnetization
augmentation part 24.2898001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0035
1.0035
free energy = -0.499683779365E+03 energy without entropy= -0.499683779365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3516426E-03 (-0.9754281E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2895424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
1.0174 1.7843
free energy = -0.499683427723E+03 energy without entropy= -0.499683427723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6853476E-04 (-0.5858266E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2894862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
2.0804 1.0279 1.0279
free energy = -0.499683359188E+03 energy without entropy= -0.499683359188E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2712870E-05 (-0.8948709E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2894862 magnetization
free energy = -0.499683361901E+03 energy without entropy= -0.499683361901E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5953 2 -41.5953 3 -44.5822 4 -44.5822 5-100.0076
6 -96.3897 7-100.0076 8 -96.3897 9 -79.7703 10 -75.9160
11 -79.7703 12 -75.9160 13 -80.1047 14 -75.8750 15 -80.1047
16 -75.8750 17 -79.3571 18 -76.3353 19 -79.3571 20 -76.3353
21 -79.6901 22 -76.2520 23 -79.6901 24 -76.2520 25 -78.4305
26 -76.8947 27 -78.4305 28 -76.8947 29 -78.5080 30 -76.7825
31 -78.5080 32 -76.7825 33 -77.5136 34 -77.3668 35 -77.5136
36 -77.3668 37 -80.6780 38 -80.6044 39 -80.6780 40 -80.6044
41 -80.6372 42 -80.5430 43 -80.6372 44 -80.5430 45 -81.4348
46 -79.8383 47 -81.4348 48 -79.8383 49 -42.4135 50 -39.7436
51 -42.4135 52 -39.7436 53 -42.1816 54 -39.8126 55 -42.1816
56 -39.8126 57 -42.1214 58 -40.1084 59 -42.1214 60 -40.1084
61 -42.2050 62 -40.0433 63 -42.2050 64 -40.0433 65 -41.4574
66 -39.8561 67 -41.4574 68 -39.8561 69 -39.9815 70 -41.0565
71 -39.9815 72 -41.0565 73 -43.6168 74 -44.0830 75 -43.6168
76 -44.0830 77 -44.0450 78 -43.9558 79 -44.0450 80 -43.9558
81 -44.0337 82 -43.9572 83 -44.0337 84 -43.9572 85 -43.4403
86 -44.0533 87 -43.4403 88 -44.0533 89 -45.2539 90 -43.2280
91 -45.2539 92 -43.2280 93 -45.2572 94 -43.1774 95 -45.2572
96 -43.1774
E-fermi : -2.0262 XC(G=0): -4.2337 alpha+bet : -3.1374
Fermi energy: -2.0262249140
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4566 2.00000
2 -28.4381 2.00000
3 -26.1528 2.00000
4 -26.1390 2.00000
5 -25.6255 2.00000
6 -25.5283 2.00000
7 -25.4364 2.00000
8 -25.3570 2.00000
9 -25.3556 2.00000
10 -25.1141 2.00000
11 -25.0047 2.00000
12 -24.9547 2.00000
13 -24.8525 2.00000
14 -24.8278 2.00000
15 -24.5612 2.00000
16 -24.5549 2.00000
17 -24.3227 2.00000
18 -24.3097 2.00000
19 -24.2767 2.00000
20 -24.2434 2.00000
21 -24.0483 2.00000
22 -23.9554 2.00000
23 -23.2746 2.00000
24 -23.2517 2.00000
25 -23.1519 2.00000
26 -23.1516 2.00000
27 -22.1921 2.00000
28 -22.1850 2.00000
29 -21.9188 2.00000
30 -21.9183 2.00000
31 -21.6209 2.00000
32 -21.4905 2.00000
33 -21.4403 2.00000
34 -21.3740 2.00000
35 -20.7929 2.00000
36 -20.6153 2.00000
37 -20.6149 2.00000
38 -20.5467 2.00000
39 -20.4121 2.00000
40 -20.3627 2.00000
41 -14.7527 2.00000
42 -14.3795 2.00000
43 -14.0036 2.00000
44 -13.9709 2.00000
45 -13.7717 2.00000
46 -13.6582 2.00000
47 -13.4013 2.00000
48 -13.0816 2.00000
49 -12.8353 2.00000
50 -12.7546 2.00000
51 -12.7451 2.00000
52 -12.7251 2.00000
53 -12.5294 2.00000
54 -12.4970 2.00000
55 -11.9212 2.00000
56 -11.7565 2.00000
57 -11.7405 2.00000
58 -11.5905 2.00000
59 -11.5536 2.00000
60 -11.1628 2.00000
61 -11.1236 2.00000
62 -11.0999 2.00000
63 -11.0784 2.00000
64 -10.9305 2.00000
65 -10.8906 2.00000
66 -10.8625 2.00000
67 -10.6836 2.00000
68 -10.6045 2.00000
69 -10.4813 2.00000
70 -10.4328 2.00000
71 -10.2850 2.00000
72 -10.2122 2.00000
73 -10.1623 2.00000
74 -10.1190 2.00000
75 -10.1042 2.00000
76 -9.9175 2.00000
77 -9.9171 2.00000
78 -9.7920 2.00000
79 -9.7087 2.00000
80 -9.6951 2.00000
81 -9.6669 2.00000
82 -9.5602 2.00000
83 -9.4385 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288522
Edisp (eV): -5.40677
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81101.14210 81582.33817-88185.33046 -439.10936 242.05349 477.58416
Hartree 85885.97427 86230.57939-80369.42714 -269.37961 108.65780 271.15096
E(xc) -1471.28767 -1470.49836 -1473.86818 -0.72549 0.67573 1.50048
Local ************************164194.10426 684.65107 -312.29054 -711.02456
n-local -842.30405 -835.31542 -858.78770 -2.73302 -2.76219 1.66791
augment 208.11660 208.01312 219.60892 1.42684 -2.59646 -2.26775
Kinetic 6085.49685 6072.14866 6263.63550 23.69956 -33.39096 -39.32135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85717 -6.80922 -5.99769 0.15207 -0.10267 0.03129
-------------------------------------------------------------------------------------
Total 5.62710 2.61229 -3.32384 -2.01794 0.24420 -0.67887
in kB 4.85732 2.25494 -2.86915 -1.74189 0.21079 -0.58600
external pressure = 1.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.312E+01 -.143E+02 -.418E+02 0.430E+01 0.182E+02 0.364E+02 -.119E+01 -.383E+01 0.545E+01 -.620E-04 0.897E-04 -.153E-02
-.146E+02 0.679E+02 -.159E+03 0.148E+02 -.755E+02 0.158E+03 -.269E+00 0.760E+01 0.180E+01 0.526E-04 -.726E-05 -.887E-03
0.392E+02 -.704E+02 -.191E+03 -.435E+02 0.778E+02 0.191E+03 0.424E+01 -.730E+01 0.234E+00 -.151E-03 0.257E-03 -.167E-03
0.393E+02 0.105E+02 -.300E+01 -.460E+02 -.121E+02 -.114E+01 0.664E+01 0.154E+01 0.414E+01 -.117E-03 -.670E-04 -.153E-02
0.392E+02 -.704E+02 -.191E+03 -.435E+02 0.778E+02 0.191E+03 0.424E+01 -.730E+01 0.234E+00 -.151E-03 0.257E-03 -.167E-03
0.393E+02 0.105E+02 -.300E+01 -.460E+02 -.121E+02 -.114E+01 0.664E+01 0.154E+01 0.414E+01 -.117E-03 -.671E-04 -.153E-02
0.310E+02 0.454E+02 -.247E+03 -.341E+02 -.503E+02 0.253E+03 0.313E+01 0.496E+01 -.604E+01 -.170E-05 0.740E-04 0.866E-04
-.336E+02 0.196E+02 -.580E+01 0.400E+02 -.222E+02 0.166E+01 -.635E+01 0.250E+01 0.408E+01 0.152E-03 -.423E-04 -.128E-02
0.310E+02 0.454E+02 -.247E+03 -.341E+02 -.503E+02 0.253E+03 0.313E+01 0.496E+01 -.604E+01 -.162E-05 0.741E-04 0.865E-04
-.336E+02 0.196E+02 -.580E+01 0.400E+02 -.222E+02 0.166E+01 -.635E+01 0.250E+01 0.408E+01 0.152E-03 -.422E-04 -.128E-02
-----------------------------------------------------------------------------------------------
-.185E+02 0.245E+02 0.179E+03 0.355E-13 -.113E-11 0.693E-11 0.185E+02 -.246E+02 -.178E+03 -.614E-02 0.857E-02 -.218E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09599 9.73225 15.14644 -0.018548 -0.061411 0.003857
3.49075 4.78196 15.14644 -0.018548 -0.061411 0.003857
6.82325 9.16685 21.20922 0.039161 0.012437 0.015251
3.21802 4.21656 21.20922 0.039161 0.012437 0.015251
3.18850 8.19708 19.00645 -0.095459 -0.020875 0.054392
4.02177 1.38632 12.83160 0.079649 -0.137932 0.041046
6.79373 3.24678 19.00645 -0.095459 -0.020875 0.054392
0.41653 6.33662 12.83160 0.079649 -0.137932 0.041046
0.82098 2.44190 18.83327 0.080428 0.025586 -0.033948
6.53868 7.09956 12.21500 -0.014458 0.006223 -0.007466
4.42621 7.39220 18.83327 0.080428 0.025586 -0.033948
2.93345 2.14926 12.21500 -0.014458 0.006223 -0.007466
3.20204 8.69518 20.50267 -0.011962 -0.008539 -0.073553
4.27501 0.08341 12.20749 -0.002122 0.096924 0.055510
6.80727 3.74489 20.50267 -0.011962 -0.008539 -0.073553
0.66978 5.03371 12.20749 -0.002122 0.096924 0.055510
3.13793 9.38624 18.18451 0.021760 -0.037647 0.040523
3.62847 1.09237 14.30873 -0.002462 -0.027937 0.005189
6.74317 4.43594 18.18451 0.021760 -0.037647 0.040523
0.02323 6.04266 14.30873 -0.002462 -0.027937 0.005189
2.01333 7.30760 18.84841 0.008245 0.042526 -0.024800
5.27357 2.22422 12.88039 -0.003454 -0.016197 -0.026938
5.61857 2.35731 18.84841 0.008245 0.042526 -0.024800
1.66833 7.17451 12.88039 -0.003454 -0.016197 -0.026938
1.18525 0.61258 16.61557 -0.027690 0.027260 0.019855
5.63307 8.69421 14.04818 0.021423 -0.008264 0.050681
4.79049 5.56288 16.61557 -0.027690 0.027260 0.019855
2.02783 3.74391 14.04818 0.021423 -0.008264 0.050681
1.86245 4.97407 16.53347 0.009943 0.012946 -0.032934
4.95700 4.67853 13.82651 0.017413 0.004553 0.016008
5.46769 0.02378 16.53347 0.009943 0.012946 -0.032934
1.35176 9.62883 13.82651 0.017413 0.004553 0.016008
0.63838 7.83994 15.97843 -0.000413 -0.051655 -0.054838
6.85987 1.91329 14.81052 -0.042573 0.014689 0.004567
4.24361 2.88965 15.97843 -0.000413 -0.051655 -0.054838
3.25464 6.86358 14.81052 -0.042573 0.014689 0.004567
1.18218 0.59377 20.70079 0.010419 0.028126 -0.088149
1.10793 7.84788 21.96334 0.051783 0.038917 -0.057276
4.78741 5.54407 20.70079 0.010419 0.028126 -0.088149
4.71316 2.89758 21.96334 0.051783 0.038917 -0.057276
1.63123 5.51385 20.64707 0.017918 -0.056212 0.035983
1.72168 2.96872 21.98618 -0.010240 -0.001713 -0.015677
5.23646 0.56355 20.64707 0.017918 -0.056212 0.035983
5.32692 7.91901 21.98618 -0.010240 -0.001713 -0.015677
3.13961 5.25228 23.09430 0.099924 -0.166321 -0.026189
3.24090 3.40953 19.37357 -0.087227 0.021812 0.005352
6.74485 0.30198 23.09430 0.099924 -0.166321 -0.026189
6.84613 8.35983 19.37357 -0.087227 0.021812 0.005352
1.01280 1.42493 17.12102 0.012659 0.007557 -0.015381
6.02003 8.02678 13.37894 0.009318 0.011776 -0.015588
4.61804 6.37522 17.12102 0.012659 0.007557 -0.015381
2.41480 3.07648 13.37894 0.009318 0.011776 -0.015588
1.89793 0.13352 17.08262 -0.002797 -0.004193 0.013496
5.07503 9.23945 13.39612 0.005676 -0.016253 -0.021544
5.50317 5.08381 17.08262 -0.002797 -0.004193 0.013496
1.46980 4.28916 13.39612 0.005676 -0.016253 -0.021544
1.13840 4.64152 15.96255 -0.028770 0.046836 -0.068754
5.80779 5.17338 13.97816 0.013153 0.000469 -0.003174
4.74363 9.59181 15.96255 -0.028770 0.046836 -0.068754
2.20256 0.22309 13.97816 0.013153 0.000469 -0.003174
1.62163 5.91479 16.66715 -0.016824 0.003408 0.006422
5.12899 3.87518 13.26479 -0.019785 -0.000259 0.002591
5.22687 0.96449 16.66715 -0.016824 0.003408 0.006422
1.52376 8.82547 13.26479 -0.019785 -0.000259 0.002591
1.57603 7.90023 15.68467 -0.024206 0.015041 0.018024
6.24483 2.01394 13.97792 0.008424 0.028443 -0.001879
5.18126 2.94993 15.68467 -0.024206 0.015041 0.018024
2.63960 6.96423 13.97792 0.008424 0.028443 -0.001879
0.28837 7.12181 15.30081 0.000620 0.024711 0.030819
0.48343 2.37446 14.56224 0.020823 0.013060 -0.022335
3.89361 2.17151 15.30081 0.000620 0.024711 0.030819
4.08866 7.32475 14.56224 0.020823 0.013060 -0.022335
1.03610 1.19371 19.90051 -0.007662 -0.024069 0.057722
1.04734 6.93945 21.56371 -0.015027 -0.021056 -0.004017
4.64134 6.14401 19.90051 -0.007662 -0.024069 0.057722
4.65258 1.98916 21.56371 -0.015027 -0.021056 -0.004017
1.99230 0.05069 20.49298 -0.035432 0.009891 0.045116
1.94794 8.17162 21.52275 -0.036283 -0.015856 0.045884
5.59753 5.00098 20.49298 -0.035432 0.009891 0.045116
5.55318 3.22132 21.52275 -0.036283 -0.015856 0.045884
0.82219 4.96526 20.45391 0.005485 0.011547 0.018943
0.87741 3.24438 21.53074 -0.005874 -0.015939 0.017667
4.42742 0.01497 20.45391 0.005485 0.011547 0.018943
4.48264 8.19467 21.53074 -0.005874 -0.015939 0.017667
1.80054 6.09156 19.82905 0.005291 0.039200 -0.014271
1.75134 2.00907 21.74471 -0.004718 -0.000293 -0.004638
5.40578 1.14126 19.82905 0.005291 0.039200 -0.014271
5.35658 6.95936 21.74471 -0.004718 -0.000293 -0.004638
2.63236 6.08211 23.08310 -0.105150 0.111789 0.037720
2.42421 3.21181 18.85792 0.012088 0.009423 0.027920
6.23759 1.13181 23.08310 -0.105150 0.111789 0.037720
6.02944 8.16211 18.85792 0.012088 0.009423 0.027920
6.36064 9.64817 23.79659 -0.007212 0.040240 -0.020963
0.41979 8.04479 18.86544 0.074744 -0.012772 -0.036228
2.75540 4.69788 23.79659 -0.007212 0.040240 -0.020963
4.02502 3.09450 18.86544 0.074744 -0.012772 -0.036228
-----------------------------------------------------------------------------------
total drift: -0.004442 -0.011777 0.000179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0901308262 eV
energy without entropy= -505.0901308262 energy(sigma->0) = -505.09013083
d Force = 0.2510495E-02[-0.126E-03, 0.515E-02] d Energy = 0.2475058E-02 0.354E-04
d Force = 0.1169910E+00[ 0.119E+00, 0.115E+00] d Ewald = 0.1169972E+00-0.625E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1797277E-02 (-0.6340803E-01)
number of electron 319.9999999 magnetization
augmentation part 24.2894824 magnetization
free energy = -0.499685156465E+03 energy without entropy= -0.499685156465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1201060E-02 (-0.1372651E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2892969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
0.9350
free energy = -0.499686357525E+03 energy without entropy= -0.499686357525E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.8560661E-04 (-0.2881316E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2896322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
1.0733 1.6723
free energy = -0.499686271918E+03 energy without entropy= -0.499686271918E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1433196E-04 (-0.2057782E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2898219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.0680 1.0506 1.0506
free energy = -0.499686257586E+03 energy without entropy= -0.499686257586E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.7538692E-06 (-0.3852966E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2898219 magnetization
free energy = -0.499686258340E+03 energy without entropy= -0.499686258340E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5958 2 -41.5958 3 -44.5811 4 -44.5811 5-100.0060
6 -96.3896 7-100.0060 8 -96.3896 9 -79.7685 10 -75.9119
11 -79.7685 12 -75.9119 13 -80.1041 14 -75.8776 15 -80.1041
16 -75.8776 17 -79.3513 18 -76.3389 19 -79.3513 20 -76.3389
21 -79.6935 22 -76.2510 23 -79.6935 24 -76.2510 25 -78.4306
26 -76.8977 27 -78.4306 28 -76.8977 29 -78.5060 30 -76.7812
31 -78.5060 32 -76.7812 33 -77.5221 34 -77.3684 35 -77.5221
36 -77.3684 37 -80.6784 38 -80.6083 39 -80.6784 40 -80.6083
41 -80.6376 42 -80.5409 43 -80.6376 44 -80.5409 45 -81.4338
46 -79.8330 47 -81.4338 48 -79.8330 49 -42.4157 50 -39.7478
51 -42.4157 52 -39.7478 53 -42.1793 54 -39.8203 55 -42.1793
56 -39.8203 57 -42.1186 58 -40.1091 59 -42.1186 60 -40.1091
61 -42.2049 62 -40.0382 63 -42.2049 64 -40.0382 65 -41.4657
66 -39.8633 67 -41.4657 68 -39.8633 69 -39.9913 70 -41.0561
71 -39.9913 72 -41.0561 73 -43.6156 74 -44.0827 75 -43.6156
76 -44.0827 77 -44.0431 78 -43.9644 79 -44.0431 80 -43.9644
81 -44.0366 82 -43.9544 83 -44.0366 84 -43.9544 85 -43.4457
86 -44.0496 87 -43.4457 88 -44.0496 89 -45.2409 90 -43.2236
91 -45.2409 92 -43.2236 93 -45.2577 94 -43.1690 95 -45.2577
96 -43.1690
E-fermi : -2.0251 XC(G=0): -4.2288 alpha+bet : -3.1374
Fermi energy: -2.0251105670
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4578 2.00000
2 -28.4393 2.00000
3 -26.1491 2.00000
4 -26.1352 2.00000
5 -25.6257 2.00000
6 -25.5297 2.00000
7 -25.4358 2.00000
8 -25.3573 2.00000
9 -25.3553 2.00000
10 -25.1149 2.00000
11 -25.0055 2.00000
12 -24.9553 2.00000
13 -24.8528 2.00000
14 -24.8280 2.00000
15 -24.5575 2.00000
16 -24.5502 2.00000
17 -24.3218 2.00000
18 -24.3065 2.00000
19 -24.2747 2.00000
20 -24.2442 2.00000
21 -24.0491 2.00000
22 -23.9565 2.00000
23 -23.2736 2.00000
24 -23.2504 2.00000
25 -23.1517 2.00000
26 -23.1512 2.00000
27 -22.1992 2.00000
28 -22.1916 2.00000
29 -21.9218 2.00000
30 -21.9213 2.00000
31 -21.6258 2.00000
32 -21.4891 2.00000
33 -21.4461 2.00000
34 -21.3724 2.00000
35 -20.7926 2.00000
36 -20.6156 2.00000
37 -20.6140 2.00000
38 -20.5458 2.00000
39 -20.4155 2.00000
40 -20.3657 2.00000
41 -14.7519 2.00000
42 -14.3776 2.00000
43 -13.9943 2.00000
44 -13.9610 2.00000
45 -13.7726 2.00000
46 -13.6602 2.00000
47 -13.4031 2.00000
48 -13.0811 2.00000
49 -12.8384 2.00000
50 -12.7541 2.00000
51 -12.7477 2.00000
52 -12.7241 2.00000
53 -12.5296 2.00000
54 -12.4974 2.00000
55 -11.9208 2.00000
56 -11.7562 2.00000
57 -11.7389 2.00000
58 -11.5887 2.00000
59 -11.5531 2.00000
60 -11.1628 2.00000
61 -11.1239 2.00000
62 -11.1016 2.00000
63 -11.0784 2.00000
64 -10.9288 2.00000
65 -10.8888 2.00000
66 -10.8600 2.00000
67 -10.6834 2.00000
68 -10.6039 2.00000
69 -10.4794 2.00000
70 -10.4321 2.00000
71 -10.2843 2.00000
72 -10.2122 2.00000
73 -10.1646 2.00000
74 -10.1206 2.00000
75 -10.1047 2.00000
76 -9.9194 2.00000
77 -9.9163 2.00000
78 -9.7945 2.00000
79 -9.7035 2.00000
80 -9.6925 2.00000
81 -9.6670 2.00000
82 -9.5598 2.00000
83 -9.4419 2.00000
84 -9.3308 2.00000
85 -9.0357 2.00000
86 -8.8781 2.00000
87 -8.7862 2.00000
88 -8.5806 2.00000
89 -8.4477 2.00000
90 -8.4353 2.00000
91 -8.3873 2.00000
92 -8.3861 2.00000
93 -8.2818 2.00000
94 -8.2703 2.00000
95 -8.2385 2.00000
96 -8.1993 2.00000
97 -8.1785 2.00000
98 -8.0871 2.00000
99 -7.9792 2.00000
100 -7.9167 2.00000
101 -7.8820 2.00000
102 -7.8540 2.00000
103 -7.8401 2.00000
104 -7.8135 2.00000
105 -7.7779 2.00000
106 -7.7475 2.00000
107 -7.6740 2.00000
108 -7.6724 2.00000
109 -7.6431 2.00000
110 -7.5986 2.00000
111 -7.4898 2.00000
112 -7.4724 2.00000
113 -7.4254 2.00000
114 -7.4210 2.00000
115 -7.3234 2.00000
116 -7.1861 2.00000
117 -7.0620 2.00000
118 -6.9101 2.00000
119 -6.8878 2.00000
120 -6.7404 2.00000
121 -6.6607 2.00000
122 -6.6576 2.00000
123 -6.6341 2.00000
124 -6.5806 2.00000
125 -6.4186 2.00000
126 -6.3237 2.00000
127 -6.1990 2.00000
128 -6.1910 2.00000
129 -6.1638 2.00000
130 -6.1160 2.00000
131 -5.9795 2.00000
132 -5.9204 2.00000
133 -5.4393 2.00000
134 -5.3769 2.00000
135 -5.2663 2.00000
136 -5.1839 2.00000
137 -5.1727 2.00000
138 -5.0709 2.00000
139 -4.9762 2.00000
140 -4.7481 2.00000
141 -4.6639 2.00000
142 -4.6057 2.00000
143 -4.4867 2.00000
144 -4.4621 2.00000
145 -4.3367 2.00000
146 -4.3366 2.00000
147 -4.1445 2.00000
148 -4.1421 2.00000
149 -4.1170 2.00000
150 -4.0705 2.00000
151 -3.9890 2.00000
152 -3.9819 2.00000
153 -3.6718 2.00000
154 -3.5869 2.00000
155 -2.6758 2.00000
156 -2.6500 2.00000
157 -2.5680 2.00000
158 -2.4589 2.00000
159 -2.3296 2.00000
160 -2.3183 2.00000
161 -1.2855 0.00000
162 -0.0003 0.00000
163 0.1889 0.00000
164 0.6284 0.00000
165 1.1887 0.00000
166 1.4008 0.00000
167 1.8523 0.00000
168 1.9532 0.00000
169 2.0646 0.00000
170 2.1136 0.00000
171 2.2022 0.00000
172 2.3931 0.00000
173 2.5516 0.00000
174 2.5742 0.00000
175 2.7303 0.00000
176 2.8749 0.00000
177 2.9559 0.00000
178 2.9970 0.00000
179 3.0299 0.00000
180 3.0988 0.00000
181 3.1549 0.00000
182 3.2581 0.00000
183 3.3796 0.00000
184 3.4257 0.00000
185 3.4982 0.00000
186 3.5834 0.00000
187 3.7308 0.00000
188 3.7681 0.00000
189 3.8129 0.00000
190 3.8358 0.00000
191 3.9807 0.00000
192 4.0749 0.00000
193 4.1354 0.00000
194 4.1671 0.00000
195 4.2587 0.00000
196 4.2801 0.00000
197 4.2873 0.00000
198 4.5007 0.00000
199 4.5069 0.00000
200 4.6739 0.00000
201 4.8454 0.00000
202 5.0417 0.00000
203 5.1022 0.00000
204 5.1335 0.00000
205 5.1622 0.00000
206 5.2355 0.00000
207 5.2920 0.00000
208 5.2961 0.00000
209 5.4318 0.00000
210 5.4576 0.00000
211 5.4674 0.00000
212 5.5066 0.00000
213 5.5354 0.00000
214 5.6070 0.00000
215 5.6581 0.00000
216 5.6830 0.00000
217 5.7289 0.00000
218 5.7737 0.00000
219 5.8277 0.00000
220 5.8600 0.00000
221 5.8604 0.00000
222 5.9366 0.00000
223 6.0259 0.00000
224 6.0767 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4511 2.00000
2 -28.4418 2.00000
3 -26.1449 2.00000
4 -26.1379 2.00000
5 -25.6088 2.00000
6 -25.5641 2.00000
7 -25.4113 2.00000
8 -25.3732 2.00000
9 -25.3063 2.00000
10 -25.1866 2.00000
11 -24.9979 2.00000
12 -24.9738 2.00000
13 -24.8460 2.00000
14 -24.8335 2.00000
15 -24.6056 2.00000
16 -24.5946 2.00000
17 -24.3805 2.00000
18 -24.3637 2.00000
19 -24.1432 2.00000
20 -24.1226 2.00000
21 -24.0289 2.00000
22 -23.9630 2.00000
23 -23.2692 2.00000
24 -23.2576 2.00000
25 -23.1513 2.00000
26 -23.1511 2.00000
27 -22.1938 2.00000
28 -22.1903 2.00000
29 -21.9491 2.00000
30 -21.9465 2.00000
31 -21.5837 2.00000
32 -21.4954 2.00000
33 -21.4345 2.00000
34 -21.3764 2.00000
35 -20.7406 2.00000
36 -20.6502 2.00000
37 -20.5993 2.00000
38 -20.5657 2.00000
39 -20.4080 2.00000
40 -20.3843 2.00000
41 -14.7247 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288532
Edisp (eV): -5.40698
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
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Hartree 85892.21392 86235.40721-80375.37361 -269.23608 109.08701 271.04300
E(xc) -1471.28765 -1470.50648 -1473.87968 -0.72406 0.67713 1.50219
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n-local -842.31422 -835.31302 -858.78012 -2.72950 -2.73275 1.64582
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Kinetic 6085.21862 6072.43517 6263.72182 23.59154 -33.52654 -39.36449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.85381 -6.80733 -5.99861 0.15106 -0.10350 0.03298
-------------------------------------------------------------------------------------
Total 5.55618 2.64262 -3.22335 -1.94246 0.19221 -0.65745
in kB 4.79611 2.28111 -2.78240 -1.67673 0.16592 -0.56751
external pressure = 1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.557E+01 -.142E+01 0.151E+03 -.461E+01 0.145E+01 -.152E+03 -.998E+00 -.901E-01 0.115E+01 0.886E-04 -.191E-03 -.652E-03
0.557E+01 -.142E+01 0.151E+03 -.461E+01 0.145E+01 -.152E+03 -.998E+00 -.901E-01 0.115E+01 0.885E-04 -.192E-03 -.652E-03
-.289E+01 0.820E+00 -.284E+03 0.272E+01 -.145E+01 0.283E+03 0.210E+00 0.640E+00 0.105E+01 0.664E-04 -.227E-04 0.188E-03
-.289E+01 0.820E+00 -.284E+03 0.272E+01 -.145E+01 0.283E+03 0.210E+00 0.640E+00 0.105E+01 0.665E-04 -.228E-04 0.188E-03
-.537E+01 -.310E+01 -.298E+03 0.459E+01 0.473E+01 0.292E+03 0.700E+00 -.164E+01 0.589E+01 -.487E-03 0.152E-02 -.672E-03
-.433E+01 0.589E+01 0.991E+03 0.269E+01 -.697E+01 -.995E+03 0.170E+01 0.977E+00 0.415E+01 0.435E-03 0.989E-03 -.154E-02
-.537E+01 -.310E+01 -.298E+03 0.459E+01 0.473E+01 0.292E+03 0.700E+00 -.164E+01 0.589E+01 -.487E-03 0.152E-02 -.672E-03
-.433E+01 0.589E+01 0.991E+03 0.269E+01 -.697E+01 -.995E+03 0.170E+01 0.977E+00 0.415E+01 0.437E-03 0.989E-03 -.154E-02
-.188E+03 0.116E+03 -.205E+03 0.224E+03 -.139E+03 0.196E+03 -.360E+02 0.226E+02 0.870E+01 0.102E-02 0.144E-02 -.132E-02
0.209E+03 -.114E+03 0.122E+04 -.244E+03 0.136E+03 -.125E+04 0.354E+02 -.221E+02 0.269E+02 -.121E-02 -.235E-03 -.780E-03
-.188E+03 0.116E+03 -.205E+03 0.224E+03 -.139E+03 0.196E+03 -.360E+02 0.226E+02 0.870E+01 0.102E-02 0.144E-02 -.132E-02
0.209E+03 -.114E+03 0.122E+04 -.244E+03 0.136E+03 -.125E+04 0.354E+02 -.221E+02 0.269E+02 -.121E-02 -.233E-03 -.778E-03
-.134E+01 -.803E+02 -.882E+03 0.168E+01 0.900E+02 0.913E+03 -.351E+00 -.973E+01 -.306E+02 -.608E-03 0.106E-02 -.153E-02
-.301E+02 0.235E+03 0.122E+04 0.360E+02 -.277E+03 -.124E+04 -.589E+01 0.418E+02 0.266E+02 0.670E-03 0.110E-02 0.568E-03
-.134E+01 -.803E+02 -.882E+03 0.168E+01 0.900E+02 0.913E+03 -.351E+00 -.973E+01 -.306E+02 -.607E-03 0.106E-02 -.153E-02
-.301E+02 0.235E+03 0.122E+04 0.360E+02 -.277E+03 -.124E+04 -.589E+01 0.418E+02 0.266E+02 0.672E-03 0.110E-02 0.574E-03
-.998E+01 -.212E+03 0.872E+01 0.112E+02 0.254E+03 -.379E+02 -.123E+01 -.421E+02 0.292E+02 -.192E-03 -.491E-03 0.262E-03
0.790E+02 0.786E+02 0.440E+03 -.880E+02 -.896E+02 -.408E+03 0.899E+01 0.110E+02 -.320E+02 -.754E-03 -.817E-03 -.116E-02
-.998E+01 -.212E+03 0.872E+01 0.112E+02 0.254E+03 -.379E+02 -.123E+01 -.421E+02 0.292E+02 -.192E-03 -.491E-03 0.262E-03
0.790E+02 0.786E+02 0.440E+03 -.880E+02 -.896E+02 -.408E+03 0.899E+01 0.110E+02 -.320E+02 -.754E-03 -.821E-03 -.116E-02
0.173E+03 0.141E+03 -.208E+03 -.207E+03 -.167E+03 0.197E+03 0.345E+02 0.256E+02 0.108E+02 -.604E-03 0.705E-03 -.785E-03
-.225E+03 -.120E+03 0.104E+04 0.258E+03 0.142E+03 -.104E+04 -.331E+02 -.224E+02 0.754E+01 0.134E-02 0.511E-03 -.105E-02
0.173E+03 0.141E+03 -.208E+03 -.207E+03 -.167E+03 0.197E+03 0.345E+02 0.256E+02 0.108E+02 -.604E-03 0.705E-03 -.786E-03
-.225E+03 -.120E+03 0.104E+04 0.258E+03 0.142E+03 -.104E+04 -.331E+02 -.224E+02 0.754E+01 0.134E-02 0.508E-03 -.105E-02
-.464E+01 -.153E+02 0.186E+03 -.109E+02 0.451E+01 -.220E+03 0.156E+02 0.108E+02 0.332E+02 -.994E-03 0.449E-03 -.178E-02
0.212E+02 0.134E+02 0.639E+03 -.206E+02 -.140E+02 -.608E+03 -.545E+00 0.576E+00 -.314E+02 0.387E-02 -.219E-02 -.203E-02
-.464E+01 -.153E+02 0.186E+03 -.109E+02 0.451E+01 -.220E+03 0.156E+02 0.108E+02 0.332E+02 -.994E-03 0.448E-03 -.178E-02
0.212E+02 0.134E+02 0.639E+03 -.206E+02 -.140E+02 -.608E+03 -.545E+00 0.576E+00 -.314E+02 0.387E-02 -.219E-02 -.203E-02
-.270E+02 0.541E+02 0.116E+03 0.573E+02 -.764E+02 -.970E+02 -.303E+02 0.223E+02 -.194E+02 -.223E-02 -.115E-02 -.509E-02
0.532E+02 -.485E+02 0.787E+03 -.801E+02 0.592E+02 -.782E+03 0.269E+02 -.107E+02 -.544E+01 0.534E-03 0.532E-03 -.548E-04
-.270E+02 0.541E+02 0.116E+03 0.573E+02 -.764E+02 -.970E+02 -.303E+02 0.223E+02 -.194E+02 -.223E-02 -.115E-02 -.509E-02
0.532E+02 -.485E+02 0.787E+03 -.801E+02 0.592E+02 -.782E+03 0.269E+02 -.107E+02 -.544E+01 0.534E-03 0.534E-03 -.544E-04
0.498E+02 -.260E+02 0.174E+03 -.721E+02 0.379E+02 -.146E+03 0.223E+02 -.119E+02 -.286E+02 -.591E-03 0.144E-02 -.846E-03
-.488E+02 -.179E+02 0.494E+03 0.359E+02 0.531E+01 -.466E+03 0.129E+02 0.126E+02 -.281E+02 0.505E-03 0.157E-02 -.190E-02
0.498E+02 -.260E+02 0.174E+03 -.721E+02 0.379E+02 -.146E+03 0.223E+02 -.119E+02 -.286E+02 -.591E-03 0.144E-02 -.847E-03
-.488E+02 -.179E+02 0.494E+03 0.359E+02 0.531E+01 -.466E+03 0.129E+02 0.126E+02 -.281E+02 0.504E-03 0.157E-02 -.190E-02
-.171E+00 -.461E+01 -.787E+03 -.171E+02 0.687E+01 0.815E+03 0.173E+02 -.221E+01 -.283E+02 0.607E-03 -.159E-02 0.868E-04
0.408E+02 -.130E+01 -.110E+04 -.606E+02 0.170E+02 0.113E+04 0.199E+02 -.156E+02 -.302E+02 -.683E-03 0.573E-03 0.498E-03
-.171E+00 -.461E+01 -.787E+03 -.171E+02 0.687E+01 0.815E+03 0.173E+02 -.221E+01 -.283E+02 0.607E-03 -.159E-02 0.870E-04
0.408E+02 -.130E+01 -.110E+04 -.606E+02 0.170E+02 0.113E+04 0.199E+02 -.156E+02 -.302E+02 -.682E-03 0.573E-03 0.498E-03
-.319E+00 -.128E+01 -.763E+03 0.175E+02 0.428E+01 0.789E+03 -.171E+02 -.304E+01 -.268E+02 -.964E-03 -.297E-03 -.375E-03
-.345E+02 0.100E+02 -.109E+04 0.551E+02 0.893E+01 0.112E+04 -.206E+02 -.190E+02 -.263E+02 0.633E-03 0.169E-02 0.113E-02
-.319E+00 -.128E+01 -.763E+03 0.175E+02 0.428E+01 0.789E+03 -.171E+02 -.304E+01 -.268E+02 -.963E-03 -.297E-03 -.375E-03
-.345E+02 0.100E+02 -.109E+04 0.551E+02 0.893E+01 0.112E+04 -.206E+02 -.190E+02 -.263E+02 0.633E-03 0.169E-02 0.113E-02
-.482E+02 -.118E+02 -.112E+04 0.842E+02 0.427E+01 0.110E+04 -.360E+02 0.745E+01 0.210E+02 0.371E-03 -.448E-02 0.236E-02
0.528E+01 -.832E+01 -.405E+03 -.400E+01 0.223E+02 0.430E+03 -.134E+01 -.140E+02 -.258E+02 -.107E-03 0.285E-03 -.102E-02
-.482E+02 -.118E+02 -.112E+04 0.842E+02 0.427E+01 0.110E+04 -.360E+02 0.745E+01 0.210E+02 0.371E-03 -.448E-02 0.236E-02
0.528E+01 -.832E+01 -.405E+03 -.400E+01 0.223E+02 0.430E+03 -.134E+01 -.140E+02 -.258E+02 -.107E-03 0.286E-03 -.102E-02
0.735E+01 -.614E+02 -.167E+02 -.892E+01 0.685E+02 0.210E+02 0.160E+01 -.709E+01 -.422E+01 0.821E-04 -.176E-03 -.469E-03
-.456E+01 0.239E+02 0.173E+03 0.698E+01 -.282E+02 -.177E+03 -.241E+01 0.428E+01 0.429E+01 0.215E-04 0.130E-03 -.109E-03
0.735E+01 -.614E+02 -.167E+02 -.892E+01 0.685E+02 0.210E+02 0.160E+01 -.709E+01 -.422E+01 0.822E-04 -.176E-03 -.469E-03
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-.474E+02 0.260E+02 -.111E+02 0.534E+02 -.302E+02 0.149E+02 -.601E+01 0.415E+01 -.375E+01 0.570E-04 -.588E-04 -.363E-03
0.241E+02 -.130E+02 0.172E+03 -.279E+02 0.165E+02 -.176E+03 0.374E+01 -.356E+01 0.431E+01 0.136E-03 -.568E-04 -.258E-04
-.474E+02 0.260E+02 -.111E+02 0.534E+02 -.302E+02 0.149E+02 -.601E+01 0.415E+01 -.375E+01 0.570E-04 -.588E-04 -.363E-03
0.241E+02 -.130E+02 0.172E+03 -.279E+02 0.165E+02 -.176E+03 0.374E+01 -.356E+01 0.431E+01 0.136E-03 -.568E-04 -.255E-04
0.583E+02 0.343E+02 0.818E+02 -.643E+02 -.372E+02 -.867E+02 0.602E+01 0.292E+01 0.486E+01 0.180E-03 -.148E-03 -.318E-03
-.360E+02 -.221E+02 0.108E+03 0.423E+02 0.259E+02 -.107E+03 -.630E+01 -.381E+01 -.119E+01 -.204E-03 -.745E-04 -.170E-03
0.583E+02 0.343E+02 0.818E+02 -.643E+02 -.372E+02 -.867E+02 0.602E+01 0.292E+01 0.486E+01 0.180E-03 -.148E-03 -.318E-03
-.360E+02 -.221E+02 0.108E+03 0.423E+02 0.259E+02 -.107E+03 -.630E+01 -.381E+01 -.119E+01 -.204E-03 -.744E-04 -.170E-03
0.173E+02 -.636E+02 0.516E+01 -.193E+02 0.715E+02 -.389E+01 0.190E+01 -.789E+01 -.124E+01 -.184E-03 0.304E-03 -.316E-03
-.135E+02 0.301E+02 0.192E+03 0.147E+02 -.362E+02 -.197E+03 -.117E+01 0.607E+01 0.435E+01 0.738E-05 -.261E-03 -.220E-03
0.173E+02 -.636E+02 0.516E+01 -.193E+02 0.715E+02 -.389E+01 0.190E+01 -.789E+01 -.124E+01 -.184E-03 0.304E-03 -.316E-03
-.135E+02 0.301E+02 0.192E+03 0.147E+02 -.362E+02 -.197E+03 -.117E+01 0.607E+01 0.435E+01 0.729E-05 -.261E-03 -.220E-03
-.720E+02 -.116E+02 0.663E+02 0.796E+02 0.121E+02 -.686E+02 -.765E+01 -.526E+00 0.236E+01 -.211E-03 0.554E-04 -.275E-03
0.261E+01 -.515E+01 0.156E+03 -.601E+01 0.570E+01 -.161E+03 0.341E+01 -.514E+00 0.461E+01 -.196E-03 0.433E-04 -.599E-03
-.720E+02 -.116E+02 0.663E+02 0.796E+02 0.121E+02 -.686E+02 -.765E+01 -.526E+00 0.236E+01 -.211E-03 0.554E-04 -.275E-03
0.261E+01 -.515E+01 0.156E+03 -.601E+01 0.570E+01 -.161E+03 0.341E+01 -.514E+00 0.461E+01 -.196E-03 0.431E-04 -.599E-03
0.265E+02 0.250E+02 0.771E+02 -.286E+02 -.288E+02 -.805E+02 0.205E+01 0.382E+01 0.351E+01 0.310E-04 0.317E-03 -.845E-04
-.591E+02 -.335E+02 0.114E+03 0.659E+02 0.373E+02 -.116E+03 -.681E+01 -.376E+01 0.195E+01 0.191E-03 0.120E-03 -.337E-03
0.265E+02 0.250E+02 0.771E+02 -.286E+02 -.288E+02 -.805E+02 0.205E+01 0.382E+01 0.351E+01 0.312E-04 0.318E-03 -.844E-04
-.591E+02 -.335E+02 0.114E+03 0.659E+02 0.373E+02 -.116E+03 -.681E+01 -.376E+01 0.195E+01 0.191E-03 0.120E-03 -.337E-03
0.178E+01 -.201E+02 -.459E+02 -.285E+01 0.243E+02 0.404E+02 0.107E+01 -.421E+01 0.555E+01 -.424E-04 -.490E-04 -.102E-03
0.194E+02 0.604E+02 -.142E+03 -.199E+02 -.675E+02 0.139E+03 0.527E+00 0.700E+01 0.297E+01 -.239E-04 0.118E-04 0.795E-04
0.178E+01 -.201E+02 -.459E+02 -.285E+01 0.243E+02 0.404E+02 0.107E+01 -.421E+01 0.555E+01 -.423E-04 -.491E-04 -.102E-03
0.194E+02 0.604E+02 -.142E+03 -.199E+02 -.675E+02 0.139E+03 0.527E+00 0.700E+01 0.297E+01 -.239E-04 0.118E-04 0.794E-04
-.482E+02 0.149E+02 -.108E+03 0.543E+02 -.189E+02 0.106E+03 -.610E+01 0.407E+01 0.146E+01 0.131E-03 -.187E-03 0.545E-04
-.479E+02 -.204E+02 -.150E+03 0.540E+02 0.229E+02 0.146E+03 -.618E+01 -.245E+01 0.312E+01 -.100E-03 0.982E-04 0.345E-04
-.482E+02 0.149E+02 -.108E+03 0.543E+02 -.189E+02 0.106E+03 -.610E+01 0.407E+01 0.146E+01 0.130E-03 -.187E-03 0.545E-04
-.479E+02 -.204E+02 -.150E+03 0.540E+02 0.229E+02 0.146E+03 -.618E+01 -.245E+01 0.312E+01 -.100E-03 0.982E-04 0.345E-04
0.479E+02 0.154E+02 -.105E+03 -.540E+02 -.196E+02 0.104E+03 0.611E+01 0.412E+01 0.136E+01 -.124E-03 0.316E-04 -.279E-05
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.181E+02 0.144E+03 0.633E+01 -.213E+01 0.332E+01 0.234E-04 0.121E-03 0.543E-04
0.479E+02 0.154E+02 -.105E+03 -.540E+02 -.196E+02 0.104E+03 0.611E+01 0.412E+01 0.136E+01 -.124E-03 0.317E-04 -.278E-05
0.496E+02 -.160E+02 -.147E+03 -.560E+02 0.181E+02 0.144E+03 0.633E+01 -.213E+01 0.332E+01 0.235E-04 0.121E-03 0.543E-04
-.316E+01 -.144E+02 -.418E+02 0.435E+01 0.183E+02 0.363E+02 -.119E+01 -.385E+01 0.546E+01 -.488E-04 -.138E-04 -.616E-04
-.146E+02 0.679E+02 -.159E+03 0.148E+02 -.755E+02 0.158E+03 -.270E+00 0.760E+01 0.180E+01 0.104E-03 -.663E-04 0.852E-04
-.316E+01 -.144E+02 -.418E+02 0.435E+01 0.183E+02 0.363E+02 -.119E+01 -.385E+01 0.546E+01 -.487E-04 -.138E-04 -.615E-04
-.146E+02 0.679E+02 -.159E+03 0.148E+02 -.755E+02 0.158E+03 -.270E+00 0.760E+01 0.180E+01 0.104E-03 -.663E-04 0.852E-04
0.392E+02 -.702E+02 -.191E+03 -.435E+02 0.776E+02 0.191E+03 0.423E+01 -.727E+01 0.238E+00 -.170E-03 0.609E-04 0.210E-03
0.393E+02 0.105E+02 -.307E+01 -.459E+02 -.121E+02 -.106E+01 0.664E+01 0.154E+01 0.413E+01 0.717E-04 0.245E-04 -.158E-03
0.392E+02 -.702E+02 -.191E+03 -.435E+02 0.776E+02 0.191E+03 0.423E+01 -.727E+01 0.238E+00 -.170E-03 0.609E-04 0.210E-03
0.393E+02 0.105E+02 -.307E+01 -.459E+02 -.121E+02 -.106E+01 0.664E+01 0.154E+01 0.413E+01 0.717E-04 0.245E-04 -.158E-03
0.310E+02 0.453E+02 -.248E+03 -.342E+02 -.502E+02 0.254E+03 0.314E+01 0.495E+01 -.605E+01 0.167E-03 0.544E-04 -.184E-04
-.336E+02 0.196E+02 -.586E+01 0.399E+02 -.221E+02 0.174E+01 -.634E+01 0.249E+01 0.406E+01 0.903E-04 -.416E-04 -.215E-03
0.310E+02 0.453E+02 -.248E+03 -.342E+02 -.502E+02 0.254E+03 0.314E+01 0.495E+01 -.605E+01 0.167E-03 0.544E-04 -.184E-04
-.336E+02 0.196E+02 -.586E+01 0.399E+02 -.221E+02 0.174E+01 -.634E+01 0.249E+01 0.406E+01 0.904E-04 -.416E-04 -.215E-03
-----------------------------------------------------------------------------------------------
-.184E+02 0.244E+02 0.178E+03 -.391E-12 -.121E-12 -.711E-13 0.184E+02 -.244E+02 -.178E+03 0.141E-02 0.528E-02 -.416E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09583 9.73197 15.14578 -0.016967 -0.052070 0.008236
3.49060 4.78168 15.14578 -0.016967 -0.052070 0.008236
6.82471 9.16724 21.20892 0.024106 0.007369 0.013227
3.21948 4.21695 21.20892 0.024106 0.007369 0.013227
3.18847 8.19676 19.00664 -0.076550 -0.012417 0.048886
4.02179 1.38445 12.83251 0.068854 -0.104411 0.026398
6.79371 3.24646 19.00664 -0.076550 -0.012417 0.048886
0.41655 6.33475 12.83251 0.068854 -0.104411 0.026398
0.82244 2.44335 18.83284 0.051667 0.014957 -0.023851
6.53812 7.09675 12.21488 -0.003856 0.000600 0.003956
4.42768 7.39364 18.83284 0.051667 0.014957 -0.023851
2.93288 2.14646 12.21488 -0.003856 0.000600 0.003956
3.20181 8.69558 20.50199 -0.011562 -0.016243 -0.051252
4.27594 0.08228 12.20849 0.003601 0.073931 0.047824
6.80705 3.74529 20.50199 -0.011562 -0.016243 -0.051252
0.67070 5.03257 12.20849 0.003601 0.073931 0.047824
3.13784 9.38587 18.18532 0.014716 -0.018247 0.017556
3.62800 1.09049 14.30941 0.005466 -0.016504 0.012810
6.74308 4.43558 18.18532 0.014716 -0.018247 0.017556
0.02276 6.04079 14.30941 0.005466 -0.016504 0.012810
2.01306 7.30775 18.84866 0.018312 0.031250 -0.026691
5.27294 2.22366 12.88067 -0.010679 -0.019516 -0.020013
5.61830 2.35746 18.84866 0.018312 0.031250 -0.026691
1.66771 7.17395 12.88067 -0.010679 -0.019516 -0.020013
1.18408 0.61270 16.61620 -0.018929 0.013158 0.019479
5.63572 8.69312 14.04748 0.016326 -0.003517 0.062163
4.78932 5.56299 16.61620 -0.018929 0.013158 0.019479
2.03048 3.74283 14.04748 0.016326 -0.003517 0.062163
1.86069 4.97397 16.53084 0.011989 0.016974 -0.030153
4.95767 4.67880 13.82678 0.002209 -0.016995 0.008127
5.46593 0.02367 16.53084 0.011989 0.016974 -0.030153
1.35243 9.62909 13.82678 0.002209 -0.016995 0.008127
0.63785 7.84107 15.97946 -0.012021 -0.060464 -0.063175
6.85991 1.91464 14.81082 -0.025425 0.013738 0.012052
4.24309 2.89077 15.97946 -0.012021 -0.060464 -0.063175
3.25467 6.86494 14.81082 -0.025425 0.013738 0.012052
1.18276 0.59349 20.70030 0.006047 0.034419 -0.086147
1.10739 7.84798 21.96328 0.039704 0.021833 -0.053978
4.78799 5.54379 20.70030 0.006047 0.034419 -0.086147
4.71262 2.89769 21.96328 0.039704 0.021833 -0.053978
1.63104 5.51355 20.64660 0.028385 -0.053480 0.054294
1.72180 2.96942 21.98680 -0.015494 -0.011960 -0.025733
5.23627 0.56326 20.64660 0.028385 -0.053480 0.054294
5.32703 7.91971 21.98680 -0.015494 -0.011960 -0.025733
3.13985 5.25037 23.09473 0.073775 -0.110085 -0.029276
3.24083 3.40969 19.37283 -0.061500 0.021714 0.008234
6.74508 0.30008 23.09473 0.073775 -0.110085 -0.029276
6.84606 8.35998 19.37283 -0.061500 0.021714 0.008234
1.01328 1.42593 17.12044 0.011503 0.014789 -0.011164
6.02171 8.02617 13.37770 0.015382 -0.000491 -0.023527
4.61852 6.37623 17.12044 0.011503 0.014789 -0.011164
2.41647 3.07587 13.37770 0.015382 -0.000491 -0.023527
1.89713 0.13347 17.08298 -0.008921 0.001386 0.010389
5.07720 9.23830 13.39638 -0.001312 -0.009586 -0.029109
5.50236 5.08376 17.08298 -0.008921 0.001386 0.010389
1.47197 4.28801 13.39638 -0.001312 -0.009586 -0.029109
1.13636 4.64463 15.95846 -0.030878 0.045211 -0.070595
5.80825 5.17352 13.97887 0.022037 0.001062 -0.004215
4.74159 9.59493 15.95846 -0.030878 0.045211 -0.070595
2.20302 0.22322 13.97887 0.022037 0.001062 -0.004215
1.62131 5.91466 16.66712 -0.014841 0.001852 0.006836
5.12878 3.87462 13.26514 -0.018432 0.014957 0.011634
5.22654 0.96437 16.66712 -0.014841 0.001852 0.006836
1.52354 8.82492 13.26514 -0.018432 0.014957 0.011634
1.57531 7.90169 15.68578 -0.016447 0.012789 0.014704
6.24513 2.01474 13.97874 0.001593 0.030018 -0.011422
5.18055 2.95139 15.68578 -0.016447 0.012789 0.014704
2.63990 6.96504 13.97874 0.001593 0.030018 -0.011422
0.28751 7.12331 15.30190 0.005389 0.024198 0.036513
0.48383 2.37528 14.56197 0.013034 0.007859 -0.019739
3.89274 2.17302 15.30190 0.005389 0.024198 0.036513
4.08907 7.32558 14.56197 0.013034 0.007859 -0.019739
1.03598 1.19431 19.90064 0.000036 -0.029440 0.057381
1.04674 6.93914 21.56393 -0.012094 -0.009589 -0.001564
4.64121 6.14461 19.90064 0.000036 -0.029440 0.057381
4.65198 1.98884 21.56393 -0.012094 -0.009589 -0.001564
1.99284 0.05011 20.49250 -0.036866 0.014649 0.041050
1.94696 8.17184 21.52309 -0.020246 -0.014408 0.038983
5.59807 5.00041 20.49250 -0.036866 0.014649 0.041050
5.55219 3.22154 21.52309 -0.020246 -0.014408 0.038983
0.82190 4.96564 20.45369 -0.002423 0.002586 0.015350
0.87745 3.24496 21.53119 0.000092 -0.016039 0.020555
4.42713 0.01535 20.45369 -0.002423 0.002586 0.015350
4.48268 8.19526 21.53119 0.000092 -0.016039 0.020555
1.80033 6.09138 19.82926 0.006078 0.045205 -0.025379
1.75158 2.00972 21.74473 -0.004127 0.008251 -0.001173
5.40557 1.14108 19.82926 0.006078 0.045205 -0.025379
5.35682 6.96002 21.74473 -0.004127 0.008251 -0.001173
2.63157 6.08075 23.08291 -0.076612 0.074254 0.034661
2.42382 3.21159 18.85798 0.011254 0.007454 0.022580
6.23680 1.13045 23.08291 -0.076612 0.074254 0.034661
6.02906 8.16189 18.85798 0.011254 0.007454 0.022580
6.36035 9.64814 23.79795 -0.007543 0.026946 -0.017000
0.42064 8.04537 18.86492 0.052173 -0.007945 -0.028723
2.75511 4.69784 23.79795 -0.007543 0.026946 -0.017000
4.02588 3.09507 18.86492 0.052173 -0.007945 -0.028723
-----------------------------------------------------------------------------------
total drift: -0.007321 -0.010888 0.005836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0932381712 eV
energy without entropy= -505.0932381712 energy(sigma->0) = -505.09323817
d Force = 0.3108994E-02[ 0.266E-02, 0.355E-02] d Energy = 0.3107345E-02 0.165E-05
d Force =-0.4885700E+01[-0.488E+01,-0.489E+01] d Ewald =-0.4885699E+01-0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003107 1 .order -0.003109 -0.003555 -0.002663
(g-gl).g = 0.249E-01 g.g = 0.220E-01 gl.gl = 0.200E-01
g(Force) = 0.220E-01 g(Stress)= 0.000E+00 ortho =-0.337E-03
gamma = 1.24394
trial = 0.16506
opt step = 0.65784 (harmonic = 0.65784) maximal distance =0.01241143
next E = -505.097215 (d E = -0.00708)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6194153E-02 (-0.5653354E+00)
number of electron 320.0000001 magnetization
augmentation part 24.2896614 magnetization
free energy = -0.499680063434E+03 energy without entropy= -0.499680063434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1059112E-01 (-0.1217684E-01)
number of electron 320.0000001 magnetization
augmentation part 24.2897880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
0.9314
free energy = -0.499690654557E+03 energy without entropy= -0.499690654557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.8128051E-03 (-0.2596273E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2902110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
1.0839 1.6435
free energy = -0.499689841752E+03 energy without entropy= -0.499689841752E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1801891E-03 (-0.1843145E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2905935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
2.0597 1.0460 1.0460
free energy = -0.499689661563E+03 energy without entropy= -0.499689661563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1989807E-05 (-0.3437120E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2904219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
2.4083 1.0903 1.0903 0.8381
free energy = -0.499689659573E+03 energy without entropy= -0.499689659573E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7558308E-05 (-0.4560630E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2904219 magnetization
free energy = -0.499689667131E+03 energy without entropy= -0.499689667131E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5930 2 -41.5930 3 -44.5821 4 -44.5821 5-100.0021
6 -96.3851 7-100.0021 8 -96.3851 9 -79.7655 10 -75.8961
11 -79.7655 12 -75.8961 13 -80.1040 14 -75.8804 15 -80.1040
16 -75.8804 17 -79.3348 18 -76.3447 19 -79.3348 20 -76.3447
21 -79.7031 22 -76.2431 23 -79.7031 24 -76.2431 25 -78.4277
26 -76.9021 27 -78.4277 28 -76.9021 29 -78.4956 30 -76.7720
31 -78.4956 32 -76.7720 33 -77.5433 34 -77.3686 35 -77.5433
36 -77.3686 37 -80.6810 38 -80.6239 39 -80.6810 40 -80.6239
41 -80.6419 42 -80.5387 43 -80.6419 44 -80.5387 45 -81.4381
46 -79.8180 47 -81.4381 48 -79.8180 49 -42.4178 50 -39.7543
51 -42.4178 52 -39.7543 53 -42.1691 54 -39.8389 55 -42.1691
56 -39.8389 57 -42.1036 58 -40.1058 59 -42.1036 60 -40.1058
61 -42.2005 62 -40.0180 63 -42.2005 64 -40.0180 65 -41.4868
66 -39.8795 67 -41.4868 68 -39.8795 69 -40.0174 70 -41.0489
71 -40.0174 72 -41.0489 73 -43.6141 74 -44.0871 75 -43.6141
76 -44.0871 77 -44.0391 78 -43.9956 79 -44.0391 80 -43.9956
81 -44.0488 82 -43.9505 83 -44.0488 84 -43.9505 85 -43.4641
86 -44.0441 87 -43.4641 88 -44.0441 89 -45.2103 90 -43.2114
91 -45.2103 92 -43.2114 93 -45.2655 94 -43.1440 95 -45.2655
96 -43.1440
E-fermi : -2.0242 XC(G=0): -4.2228 alpha+bet : -3.1374
Fermi energy: -2.0241961841
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4623 2.00000
2 -28.4438 2.00000
3 -26.1448 2.00000
4 -26.1306 2.00000
5 -25.6305 2.00000
6 -25.5385 2.00000
7 -25.4361 2.00000
8 -25.3625 2.00000
9 -25.3576 2.00000
10 -25.1219 2.00000
11 -25.0101 2.00000
12 -24.9606 2.00000
13 -24.8493 2.00000
14 -24.8242 2.00000
15 -24.5477 2.00000
16 -24.5370 2.00000
17 -24.3238 2.00000
18 -24.3003 2.00000
19 -24.2648 2.00000
20 -24.2445 2.00000
21 -24.0527 2.00000
22 -23.9613 2.00000
23 -23.2662 2.00000
24 -23.2419 2.00000
25 -23.1469 2.00000
26 -23.1459 2.00000
27 -22.2169 2.00000
28 -22.2079 2.00000
29 -21.9258 2.00000
30 -21.9251 2.00000
31 -21.6356 2.00000
32 -21.4796 2.00000
33 -21.4588 2.00000
34 -21.3624 2.00000
35 -20.7880 2.00000
36 -20.6139 2.00000
37 -20.6058 2.00000
38 -20.5365 2.00000
39 -20.4207 2.00000
40 -20.3700 2.00000
41 -14.7512 2.00000
42 -14.3735 2.00000
43 -13.9735 2.00000
44 -13.9385 2.00000
45 -13.7778 2.00000
46 -13.6690 2.00000
47 -13.4111 2.00000
48 -13.0834 2.00000
49 -12.8518 2.00000
50 -12.7577 2.00000
51 -12.7546 2.00000
52 -12.7229 2.00000
53 -12.5328 2.00000
54 -12.5020 2.00000
55 -11.9221 2.00000
56 -11.7568 2.00000
57 -11.7354 2.00000
58 -11.5823 2.00000
59 -11.5502 2.00000
60 -11.1648 2.00000
61 -11.1246 2.00000
62 -11.1117 2.00000
63 -11.0780 2.00000
64 -10.9190 2.00000
65 -10.8787 2.00000
66 -10.8487 2.00000
67 -10.6815 2.00000
68 -10.6019 2.00000
69 -10.4767 2.00000
70 -10.4343 2.00000
71 -10.2851 2.00000
72 -10.2157 2.00000
73 -10.1681 2.00000
74 -10.1216 2.00000
75 -10.1100 2.00000
76 -9.9292 2.00000
77 -9.9171 2.00000
78 -9.7972 2.00000
79 -9.6905 2.00000
80 -9.6896 2.00000
81 -9.6589 2.00000
82 -9.5612 2.00000
83 -9.4475 2.00000
84 -9.3402 2.00000
85 -9.0414 2.00000
86 -8.8908 2.00000
87 -8.7844 2.00000
88 -8.5794 2.00000
89 -8.4511 2.00000
90 -8.4344 2.00000
91 -8.3894 2.00000
92 -8.3878 2.00000
93 -8.2795 2.00000
94 -8.2714 2.00000
95 -8.2407 2.00000
96 -8.1985 2.00000
97 -8.1831 2.00000
98 -8.0867 2.00000
99 -7.9792 2.00000
100 -7.9147 2.00000
101 -7.8853 2.00000
102 -7.8565 2.00000
103 -7.8431 2.00000
104 -7.8127 2.00000
105 -7.7767 2.00000
106 -7.7491 2.00000
107 -7.6754 2.00000
108 -7.6748 2.00000
109 -7.6440 2.00000
110 -7.5965 2.00000
111 -7.4871 2.00000
112 -7.4739 2.00000
113 -7.4231 2.00000
114 -7.4224 2.00000
115 -7.3200 2.00000
116 -7.1847 2.00000
117 -7.0616 2.00000
118 -6.9109 2.00000
119 -6.8850 2.00000
120 -6.7349 2.00000
121 -6.6579 2.00000
122 -6.6511 2.00000
123 -6.6244 2.00000
124 -6.5745 2.00000
125 -6.4240 2.00000
126 -6.3240 2.00000
127 -6.1910 2.00000
128 -6.1903 2.00000
129 -6.1540 2.00000
130 -6.1076 2.00000
131 -5.9781 2.00000
132 -5.9213 2.00000
133 -5.4324 2.00000
134 -5.3708 2.00000
135 -5.2656 2.00000
136 -5.1798 2.00000
137 -5.1780 2.00000
138 -5.0804 2.00000
139 -4.9750 2.00000
140 -4.7499 2.00000
141 -4.6665 2.00000
142 -4.6069 2.00000
143 -4.4847 2.00000
144 -4.4604 2.00000
145 -4.3414 2.00000
146 -4.3375 2.00000
147 -4.1424 2.00000
148 -4.1419 2.00000
149 -4.1158 2.00000
150 -4.0665 2.00000
151 -3.9889 2.00000
152 -3.9818 2.00000
153 -3.6690 2.00000
154 -3.5843 2.00000
155 -2.6726 2.00000
156 -2.6463 2.00000
157 -2.5654 2.00000
158 -2.4577 2.00000
159 -2.3244 2.00000
160 -2.3122 2.00000
161 -1.2940 0.00000
162 -0.0145 0.00000
163 0.1854 0.00000
164 0.6234 0.00000
165 1.1858 0.00000
166 1.3946 0.00000
167 1.8474 0.00000
168 1.9395 0.00000
169 2.0615 0.00000
170 2.1173 0.00000
171 2.1934 0.00000
172 2.3968 0.00000
173 2.5524 0.00000
174 2.5706 0.00000
175 2.7329 0.00000
176 2.8971 0.00000
177 2.9672 0.00000
178 3.0085 0.00000
179 3.0299 0.00000
180 3.1178 0.00000
181 3.1443 0.00000
182 3.2642 0.00000
183 3.3771 0.00000
184 3.4333 0.00000
185 3.4951 0.00000
186 3.5920 0.00000
187 3.7317 0.00000
188 3.7738 0.00000
189 3.8138 0.00000
190 3.8324 0.00000
191 3.9923 0.00000
192 4.0778 0.00000
193 4.1344 0.00000
194 4.1644 0.00000
195 4.2599 0.00000
196 4.2817 0.00000
197 4.2823 0.00000
198 4.4934 0.00000
199 4.5079 0.00000
200 4.6626 0.00000
201 4.8456 0.00000
202 5.0508 0.00000
203 5.1066 0.00000
204 5.1373 0.00000
205 5.1715 0.00000
206 5.2290 0.00000
207 5.2919 0.00000
208 5.2969 0.00000
209 5.4249 0.00000
210 5.4630 0.00000
211 5.4653 0.00000
212 5.5140 0.00000
213 5.5436 0.00000
214 5.6108 0.00000
215 5.6654 0.00000
216 5.6816 0.00000
217 5.7338 0.00000
218 5.7747 0.00000
219 5.8292 0.00000
220 5.8519 0.00000
221 5.8676 0.00000
222 5.9347 0.00000
223 6.0301 0.00000
224 6.0751 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4556 2.00000
2 -28.4463 2.00000
3 -26.1405 2.00000
4 -26.1334 2.00000
5 -25.6141 2.00000
6 -25.5710 2.00000
7 -25.4126 2.00000
8 -25.3753 2.00000
9 -25.3121 2.00000
10 -25.1932 2.00000
11 -25.0027 2.00000
12 -24.9788 2.00000
13 -24.8423 2.00000
14 -24.8298 2.00000
15 -24.5984 2.00000
16 -24.5854 2.00000
17 -24.3746 2.00000
18 -24.3578 2.00000
19 -24.1404 2.00000
20 -24.1168 2.00000
21 -24.0339 2.00000
22 -23.9669 2.00000
23 -23.2614 2.00000
24 -23.2493 2.00000
25 -23.1465 2.00000
26 -23.1460 2.00000
27 -22.2113 2.00000
28 -22.2070 2.00000
29 -21.9526 2.00000
30 -21.9500 2.00000
31 -21.5928 2.00000
32 -21.5053 2.00000
33 -21.4268 2.00000
34 -21.3690 2.00000
35 -20.7353 2.00000
36 -20.6462 2.00000
37 -20.5919 2.00000
38 -20.5578 2.00000
39 -20.4131 2.00000
40 -20.3890 2.00000
41 -14.7249 2.00000
42 -14.5550 2.00000
43 -13.9657 2.00000
44 -13.9465 2.00000
45 -13.7809 2.00000
46 -13.7151 2.00000
47 -13.2767 2.00000
48 -13.1757 2.00000
49 -13.0010 2.00000
50 -12.9833 2.00000
51 -12.7130 2.00000
52 -12.6906 2.00000
53 -12.4741 2.00000
54 -12.4132 2.00000
55 -11.8576 2.00000
56 -11.8401 2.00000
57 -11.5158 2.00000
58 -11.4447 2.00000
59 -11.4444 2.00000
60 -11.1959 2.00000
61 -11.1291 2.00000
62 -11.1049 2.00000
63 -11.0330 2.00000
64 -10.9644 2.00000
65 -10.8620 2.00000
66 -10.8528 2.00000
67 -10.7083 2.00000
68 -10.5812 2.00000
69 -10.4256 2.00000
70 -10.3974 2.00000
71 -10.2025 2.00000
72 -10.1617 2.00000
73 -10.1430 2.00000
74 -10.1152 2.00000
75 -10.0211 2.00000
76 -9.9838 2.00000
77 -9.9716 2.00000
78 -9.8780 2.00000
79 -9.7570 2.00000
80 -9.6720 2.00000
81 -9.6292 2.00000
82 -9.5199 2.00000
83 -9.4072 2.00000
84 -9.3707 2.00000
85 -9.0473 2.00000
86 -8.9556 2.00000
87 -8.7425 2.00000
88 -8.6152 2.00000
89 -8.5216 2.00000
90 -8.4835 2.00000
91 -8.3624 2.00000
92 -8.2996 2.00000
93 -8.2565 2.00000
94 -8.2223 2.00000
95 -8.1967 2.00000
96 -8.1882 2.00000
97 -8.1270 2.00000
98 -8.0474 2.00000
99 -8.0276 2.00000
100 -7.9797 2.00000
101 -7.9406 2.00000
102 -7.9224 2.00000
103 -7.9110 2.00000
104 -7.8897 2.00000
105 -7.7773 2.00000
106 -7.7245 2.00000
107 -7.6940 2.00000
108 -7.6318 2.00000
109 -7.6109 2.00000
110 -7.5841 2.00000
111 -7.4795 2.00000
112 -7.4789 2.00000
113 -7.4579 2.00000
114 -7.4460 2.00000
115 -7.4004 2.00000
116 -7.3604 2.00000
117 -6.9786 2.00000
118 -6.9506 2.00000
119 -6.8081 2.00000
120 -6.7354 2.00000
121 -6.6624 2.00000
122 -6.6401 2.00000
123 -6.5574 2.00000
124 -6.5445 2.00000
125 -6.4100 2.00000
126 -6.3353 2.00000
127 -6.2602 2.00000
128 -6.2496 2.00000
129 -6.1321 2.00000
130 -6.1081 2.00000
131 -6.0346 2.00000
132 -6.0150 2.00000
133 -5.4512 2.00000
134 -5.4111 2.00000
135 -5.2548 2.00000
136 -5.1931 2.00000
137 -5.1092 2.00000
138 -5.0679 2.00000
139 -4.9072 2.00000
140 -4.8002 2.00000
141 -4.6583 2.00000
142 -4.6411 2.00000
143 -4.4982 2.00000
144 -4.4907 2.00000
145 -4.3744 2.00000
146 -4.3691 2.00000
147 -4.1823 2.00000
148 -4.1674 2.00000
149 -4.0851 2.00000
150 -4.0194 2.00000
151 -3.9799 2.00000
152 -3.9625 2.00000
153 -3.6414 2.00000
154 -3.5966 2.00000
155 -2.6596 2.00000
156 -2.6484 2.00000
157 -2.5370 2.00000
158 -2.4824 2.00000
159 -2.3274 2.00000
160 -2.3198 2.00000
161 -0.9254 0.00000
162 -0.1805 0.00000
163 0.5276 0.00000
164 0.7529 0.00000
165 0.8947 0.00000
166 1.4396 0.00000
167 1.5866 0.00000
168 1.8195 0.00000
169 1.9515 0.00000
170 2.1149 0.00000
171 2.2937 0.00000
172 2.4693 0.00000
173 2.5507 0.00000
174 2.6120 0.00000
175 2.6827 0.00000
176 2.8027 0.00000
177 2.9406 0.00000
178 3.0114 0.00000
179 3.1124 0.00000
180 3.2103 0.00000
181 3.2264 0.00000
182 3.2772 0.00000
183 3.4132 0.00000
184 3.4613 0.00000
185 3.5443 0.00000
186 3.5730 0.00000
187 3.6083 0.00000
188 3.6442 0.00000
189 3.8116 0.00000
190 3.9837 0.00000
191 4.0368 0.00000
192 4.0512 0.00000
193 4.2907 0.00000
194 4.3163 0.00000
195 4.3547 0.00000
196 4.4199 0.00000
197 4.4518 0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288544
Edisp (eV): -5.40756
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81129.48320 81596.93674-88208.83816 -435.79216 245.56262 477.44292
Hartree 85910.43559 86249.38491-80392.69820 -268.78949 110.35758 270.75041
E(xc) -1471.28459 -1470.52761 -1473.91004 -0.71982 0.68167 1.50726
Local ************************164240.94054 681.48487 -317.27244 -710.13525
n-local -842.33735 -835.29242 -858.74775 -2.71900 -2.64794 1.58104
augment 208.04480 208.09616 219.63086 1.40006 -2.61451 -2.28751
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84333 -6.80136 -6.00116 0.14786 -0.10614 0.03822
-------------------------------------------------------------------------------------
Total 5.35036 2.72742 -2.92587 -1.71990 0.03844 -0.59307
in kB 4.61844 2.35431 -2.52562 -1.48462 0.03318 -0.51194
external pressure = 1.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.181E+02 0.238E+02 0.178E+03 -.568E-12 -.107E-12 -.404E-12 0.181E+02 -.238E+02 -.178E+03 -.679E-02 -.177E-01 0.636E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09536 9.73114 15.14384 -0.012262 -0.023968 0.020617
3.49012 4.78084 15.14384 -0.012262 -0.023968 0.020617
6.82908 9.16842 21.20803 -0.021084 -0.007776 0.004245
3.22384 4.21813 21.20803 -0.021084 -0.007776 0.004245
3.18841 8.19581 19.00721 -0.017573 0.012870 0.026582
4.02184 1.37886 12.83520 0.034640 -0.001106 -0.016910
6.79364 3.24551 19.00721 -0.017573 0.012870 0.026582
0.41660 6.32915 12.83520 0.034640 -0.001106 -0.016910
0.82680 2.44765 18.83156 -0.031682 -0.018555 0.007061
6.53642 7.08838 12.21451 0.026888 -0.015159 0.037427
4.43204 7.39794 18.83156 -0.031682 -0.018555 0.007061
2.93118 2.13808 12.21451 0.026888 -0.015159 0.037427
3.20115 8.69678 20.49996 -0.010447 -0.038734 0.018459
4.27871 0.07888 12.21147 0.021282 0.004007 0.024271
6.80638 3.74648 20.49996 -0.010447 -0.038734 0.018459
0.67348 5.02917 12.21147 0.021282 0.004007 0.024271
3.13758 9.38478 18.18774 -0.006297 0.040627 -0.050692
3.62659 1.08490 14.31144 0.029836 0.017840 0.033799
6.74281 4.43448 18.18774 -0.006297 0.040627 -0.050692
0.02136 6.03520 14.31144 0.029836 0.017840 0.033799
2.01225 7.30819 18.84941 0.050504 -0.000960 -0.030444
5.27108 2.22199 12.88153 -0.031835 -0.030054 0.001054
5.61749 2.35789 18.84941 0.050504 -0.000960 -0.030444
1.66584 7.17228 12.88153 -0.031835 -0.030054 0.001054
1.18060 0.61304 16.61811 0.006202 -0.028368 0.018815
5.64363 8.68987 14.04539 0.000446 0.010692 0.095816
4.78583 5.56334 16.61811 0.006202 -0.028368 0.018815
2.03839 3.73958 14.04539 0.000446 0.010692 0.095816
1.85544 4.97364 16.52298 0.016159 0.030718 -0.020950
4.95967 4.67959 13.82757 -0.043746 -0.081952 -0.015289
5.46068 0.02334 16.52298 0.016159 0.030718 -0.020950
1.35444 9.62989 13.82757 -0.043746 -0.081952 -0.015289
0.63629 7.84444 15.98255 -0.046623 -0.086578 -0.087147
6.86001 1.91868 14.81171 0.026040 0.010590 0.034796
4.24152 2.89415 15.98255 -0.046623 -0.086578 -0.087147
3.25478 6.86897 14.81171 0.026040 0.010590 0.034796
1.18448 0.59265 20.69883 -0.007227 0.052848 -0.079586
1.10578 7.84830 21.96309 0.003377 -0.029139 -0.041934
4.78972 5.54295 20.69883 -0.007227 0.052848 -0.079586
4.71102 2.89800 21.96309 0.003377 -0.029139 -0.041934
1.63048 5.51267 20.64520 0.059265 -0.046205 0.111535
1.72214 2.97150 21.98865 -0.030780 -0.042667 -0.053665
5.23571 0.56237 20.64520 0.059265 -0.046205 0.111535
5.32737 7.92180 21.98865 -0.030780 -0.042667 -0.053665
3.14056 5.24470 23.09601 -0.005639 0.055163 -0.036787
3.24062 3.41016 19.37063 0.014360 0.022012 0.019069
6.74579 0.29440 23.09601 -0.005639 0.055163 -0.036787
6.84585 8.36045 19.37063 0.014360 0.022012 0.019069
1.01471 1.42892 17.11870 0.008353 0.035223 0.000194
6.02672 8.02433 13.37400 0.033293 -0.037475 -0.047159
4.61994 6.37921 17.11870 0.008353 0.035223 0.000194
2.42148 3.07404 13.37400 0.033293 -0.037475 -0.047159
1.89472 0.13333 17.08403 -0.027567 0.018207 0.000604
5.08368 9.23487 13.39715 -0.022066 0.009802 -0.050893
5.49996 5.08362 17.08403 -0.027567 0.018207 0.000604
1.47844 4.28458 13.39715 -0.022066 0.009802 -0.050893
1.13027 4.65393 15.94626 -0.035601 0.041369 -0.074872
5.80963 5.17392 13.98097 0.048461 0.002894 -0.006966
4.73551 9.60422 15.94626 -0.035601 0.041369 -0.074872
2.20439 0.22362 13.98097 0.048461 0.002894 -0.006966
1.62035 5.91428 16.66704 -0.008663 -0.005364 0.007180
5.12814 3.87296 13.26619 -0.014468 0.060376 0.038779
5.22558 0.96398 16.66704 -0.008663 -0.005364 0.007180
1.52290 8.82326 13.26619 -0.014468 0.060376 0.038779
1.57317 7.90605 15.68907 0.007096 0.005928 0.004428
6.24601 2.01715 13.98120 -0.019197 0.034565 -0.040084
5.17841 2.95576 15.68907 0.007096 0.005928 0.004428
2.64078 6.96744 13.98120 -0.019197 0.034565 -0.040084
0.28492 7.12780 15.30516 0.019505 0.022545 0.053396
0.48504 2.37775 14.56115 -0.010382 -0.007710 -0.011692
3.89015 2.17751 15.30516 0.019505 0.022545 0.053396
4.09027 7.32804 14.56115 -0.010382 -0.007710 -0.011692
1.03560 1.19611 19.90103 0.022800 -0.045135 0.055479
1.04494 6.93819 21.56460 -0.003480 0.023559 0.004866
4.64083 6.14640 19.90103 0.022800 -0.045135 0.055479
4.65017 1.98790 21.56460 -0.003480 0.023559 0.004866
1.99446 0.04840 20.49105 -0.040653 0.028318 0.028577
1.94402 8.17249 21.52413 0.029034 -0.009450 0.017262
5.59969 4.99869 20.49105 -0.040653 0.028318 0.028577
5.54925 3.22220 21.52413 0.029034 -0.009450 0.017262
0.82104 4.96678 20.45302 -0.026678 -0.024559 0.004470
0.87757 3.24670 21.53254 0.016851 -0.016246 0.028282
4.42628 0.01649 20.45302 -0.026678 -0.024559 0.004470
4.48280 8.19699 21.53254 0.016851 -0.016246 0.028282
1.79971 6.09084 19.82991 0.008808 0.064110 -0.059959
1.75230 2.01167 21.74479 -0.002640 0.033040 0.008661
5.40494 1.14054 19.82991 0.008808 0.064110 -0.059959
5.35753 6.96197 21.74479 -0.002640 0.033040 0.008661
2.62921 6.07668 23.08235 0.007820 -0.036155 0.025963
2.42267 3.21094 18.85813 0.008532 0.001615 0.006583
6.23445 1.12639 23.08235 0.007820 -0.036155 0.025963
6.02790 8.16123 18.85813 0.008532 0.001615 0.006583
6.35949 9.64804 23.80201 -0.008032 -0.011742 -0.006114
0.42319 8.04709 18.86338 -0.014930 0.006140 -0.007124
2.75425 4.69774 23.80201 -0.008032 -0.011742 -0.006114
4.02843 3.09680 18.86338 -0.014930 0.006140 -0.007124
-----------------------------------------------------------------------------------
total drift: -0.003594 0.000519 0.000865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.0972273665 eV
energy without entropy= -505.0972273665 energy(sigma->0) = -505.09722737
d Force = 0.3932179E-02[-0.860E-04, 0.795E-02] d Energy = 0.3989195E-02-0.570E-04
d Force =-0.1454621E+02[-0.145E+02,-0.146E+02] d Ewald =-0.1454616E+02-0.426E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1972708E-02 (-0.5296733E-01)
number of electron 320.0000001 magnetization
augmentation part 24.2916480 magnetization
free energy = -0.499691632281E+03 energy without entropy= -0.499691632281E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1112462E-02 (-0.1265232E-02)
number of electron 320.0000001 magnetization
augmentation part 24.2909676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
0.9425
free energy = -0.499692744743E+03 energy without entropy= -0.499692744743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.9594502E-04 (-0.2941299E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2914238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
0.9756 1.8524
free energy = -0.499692648798E+03 energy without entropy= -0.499692648798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2090816E-04 (-0.2144208E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2917164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
2.1962 1.0101 1.0101
free energy = -0.499692627890E+03 energy without entropy= -0.499692627890E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1826600E-05 (-0.4597782E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2917164 magnetization
free energy = -0.499692626063E+03 energy without entropy= -0.499692626063E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3828 7 -99.9985 8 -96.3828 9 -79.7553 10 -75.8944
11 -79.7553 12 -75.8944 13 -80.1059 14 -75.8835 15 -80.1059
16 -75.8835 17 -79.3237 18 -76.3353 19 -79.3237 20 -76.3353
21 -79.7078 22 -76.2426 23 -79.7078 24 -76.2426 25 -78.4222
26 -76.8921 27 -78.4222 28 -76.8921 29 -78.4868 30 -76.7684
31 -78.4868 32 -76.7684 33 -77.5475 34 -77.3625 35 -77.5475
36 -77.3625 37 -80.6844 38 -80.6294 39 -80.6844 40 -80.6294
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46 -79.8134 47 -81.4415 48 -79.8134 49 -42.4069 50 -39.7334
51 -42.4069 52 -39.7334 53 -42.1695 54 -39.8241 55 -42.1695
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61 -42.1969 62 -40.0311 63 -42.1969 64 -40.0311 65 -41.4867
66 -39.8705 67 -41.4867 68 -39.8705 69 -40.0403 70 -41.0442
71 -40.0403 72 -41.0442 73 -43.6344 74 -44.0974 75 -43.6344
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86 -44.0576 87 -43.4415 88 -44.0576 89 -45.2157 90 -43.2037
91 -45.2157 92 -43.2037 93 -45.2618 94 -43.1375 95 -45.2618
96 -43.1375
E-fermi : -2.0155 XC(G=0): -4.2047 alpha+bet : -3.1374
Fermi energy: -2.0155406242
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288552
Edisp (eV): -5.40764
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81140.13235 81606.33065-88218.84772 -435.93542 247.44984 479.04779
Hartree 85921.42348 86260.01512-80403.24399 -269.15902 110.87162 271.45615
E(xc) -1471.29832 -1470.54928 -1473.93094 -0.71792 0.68164 1.51108
Local ************************164261.39623 681.95859 -319.41174 -712.17664
n-local -842.29922 -835.35921 -858.76146 -2.66392 -2.61398 1.56585
augment 208.04680 208.11417 219.64109 1.40444 -2.61663 -2.29794
Kinetic 6084.26740 6073.59628 6264.05631 23.19234 -34.02078 -39.65639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84212 -6.80073 -6.00033 0.14688 -0.10747 0.04000
-------------------------------------------------------------------------------------
Total 5.29863 3.01643 -2.95216 -1.77402 0.23250 -0.51011
in kB 4.57379 2.60379 -2.54831 -1.53134 0.20070 -0.44033
external pressure = 1.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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0.503E+01 -.848E+01 -.404E+03 -.371E+01 0.225E+02 0.430E+03 -.130E+01 -.140E+02 -.256E+02 0.291E-04 0.753E-03 0.536E-02
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0.691E+01 -.617E+02 -.163E+02 -.843E+01 0.688E+02 0.205E+02 0.155E+01 -.713E+01 -.418E+01 0.137E-03 -.173E-03 0.487E-03
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0.242E+02 -.131E+02 0.172E+03 -.279E+02 0.166E+02 -.176E+03 0.376E+01 -.355E+01 0.430E+01 0.571E-04 0.120E-03 -.804E-03
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0.242E+02 -.131E+02 0.172E+03 -.279E+02 0.166E+02 -.176E+03 0.376E+01 -.355E+01 0.430E+01 0.575E-04 0.120E-03 -.803E-03
0.583E+02 0.335E+02 0.823E+02 -.643E+02 -.362E+02 -.873E+02 0.601E+01 0.280E+01 0.489E+01 0.822E-04 -.169E-04 -.179E-04
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0.583E+02 0.335E+02 0.823E+02 -.643E+02 -.362E+02 -.873E+02 0.601E+01 0.280E+01 0.489E+01 0.823E-04 -.167E-04 -.178E-04
-.355E+02 -.219E+02 0.108E+03 0.418E+02 0.256E+02 -.107E+03 -.626E+01 -.380E+01 -.120E+01 -.331E-04 -.134E-03 -.700E-03
0.169E+02 -.636E+02 0.428E+01 -.188E+02 0.715E+02 -.292E+01 0.186E+01 -.789E+01 -.133E+01 -.338E-03 0.430E-03 0.246E-03
-.133E+02 0.303E+02 0.192E+03 0.144E+02 -.364E+02 -.197E+03 -.114E+01 0.608E+01 0.434E+01 -.128E-03 -.211E-03 -.829E-03
0.169E+02 -.636E+02 0.428E+01 -.188E+02 0.715E+02 -.292E+01 0.186E+01 -.789E+01 -.133E+01 -.338E-03 0.430E-03 0.246E-03
-.133E+02 0.303E+02 0.192E+03 0.144E+02 -.364E+02 -.197E+03 -.114E+01 0.608E+01 0.434E+01 -.128E-03 -.211E-03 -.829E-03
-.721E+02 -.117E+02 0.661E+02 0.797E+02 0.122E+02 -.684E+02 -.766E+01 -.549E+00 0.235E+01 -.414E-03 0.732E-04 -.151E-03
0.286E+01 -.520E+01 0.156E+03 -.630E+01 0.575E+01 -.161E+03 0.344E+01 -.510E+00 0.465E+01 -.352E-03 0.190E-03 -.119E-02
-.721E+02 -.117E+02 0.661E+02 0.797E+02 0.122E+02 -.684E+02 -.766E+01 -.549E+00 0.235E+01 -.414E-03 0.733E-04 -.151E-03
0.286E+01 -.520E+01 0.156E+03 -.630E+01 0.575E+01 -.161E+03 0.344E+01 -.510E+00 0.465E+01 -.352E-03 0.190E-03 -.119E-02
0.268E+02 0.255E+02 0.776E+02 -.289E+02 -.294E+02 -.812E+02 0.210E+01 0.390E+01 0.359E+01 0.235E-04 0.396E-03 0.760E-05
-.590E+02 -.332E+02 0.115E+03 0.658E+02 0.370E+02 -.117E+03 -.680E+01 -.373E+01 0.196E+01 0.159E-03 0.797E-04 -.561E-03
0.268E+02 0.255E+02 0.776E+02 -.289E+02 -.294E+02 -.812E+02 0.210E+01 0.390E+01 0.359E+01 0.238E-04 0.396E-03 0.752E-05
-.590E+02 -.332E+02 0.115E+03 0.658E+02 0.370E+02 -.117E+03 -.680E+01 -.373E+01 0.196E+01 0.159E-03 0.793E-04 -.561E-03
0.213E+01 -.205E+02 -.460E+02 -.320E+01 0.248E+02 0.404E+02 0.110E+01 -.426E+01 0.556E+01 0.804E-04 -.101E-03 0.124E-02
0.193E+02 0.605E+02 -.142E+03 -.199E+02 -.676E+02 0.139E+03 0.531E+00 0.700E+01 0.295E+01 -.127E-03 -.124E-04 0.113E-02
0.213E+01 -.205E+02 -.460E+02 -.320E+01 0.248E+02 0.404E+02 0.110E+01 -.426E+01 0.556E+01 0.806E-04 -.101E-03 0.124E-02
0.193E+02 0.605E+02 -.142E+03 -.199E+02 -.676E+02 0.139E+03 0.531E+00 0.700E+01 0.295E+01 -.127E-03 -.128E-04 0.113E-02
-.480E+02 0.148E+02 -.108E+03 0.541E+02 -.188E+02 0.107E+03 -.609E+01 0.408E+01 0.145E+01 0.146E-04 0.619E-04 0.996E-03
-.483E+02 -.206E+02 -.150E+03 0.545E+02 0.230E+02 0.146E+03 -.623E+01 -.248E+01 0.314E+01 -.508E-04 -.528E-04 0.988E-03
-.480E+02 0.148E+02 -.108E+03 0.541E+02 -.188E+02 0.107E+03 -.609E+01 0.408E+01 0.145E+01 0.144E-04 0.620E-04 0.996E-03
-.483E+02 -.206E+02 -.150E+03 0.545E+02 0.230E+02 0.146E+03 -.623E+01 -.248E+01 0.314E+01 -.505E-04 -.529E-04 0.988E-03
0.480E+02 0.152E+02 -.105E+03 -.542E+02 -.194E+02 0.104E+03 0.613E+01 0.410E+01 0.137E+01 -.732E-04 -.773E-04 0.131E-02
0.499E+02 -.160E+02 -.147E+03 -.562E+02 0.181E+02 0.144E+03 0.635E+01 -.214E+01 0.333E+01 0.200E-03 -.686E-04 0.117E-02
0.480E+02 0.152E+02 -.105E+03 -.542E+02 -.194E+02 0.104E+03 0.613E+01 0.410E+01 0.137E+01 -.731E-04 -.772E-04 0.131E-02
0.499E+02 -.160E+02 -.147E+03 -.562E+02 0.181E+02 0.144E+03 0.635E+01 -.214E+01 0.333E+01 0.199E-03 -.684E-04 0.117E-02
-.316E+01 -.144E+02 -.420E+02 0.433E+01 0.183E+02 0.365E+02 -.118E+01 -.385E+01 0.545E+01 0.523E-04 0.112E-03 0.107E-02
-.145E+02 0.680E+02 -.159E+03 0.147E+02 -.756E+02 0.157E+03 -.278E+00 0.761E+01 0.182E+01 0.551E-04 0.842E-04 0.104E-02
-.316E+01 -.144E+02 -.420E+02 0.433E+01 0.183E+02 0.365E+02 -.118E+01 -.385E+01 0.545E+01 0.525E-04 0.112E-03 0.107E-02
-.145E+02 0.680E+02 -.159E+03 0.147E+02 -.756E+02 0.157E+03 -.278E+00 0.761E+01 0.182E+01 0.551E-04 0.840E-04 0.104E-02
0.392E+02 -.699E+02 -.191E+03 -.434E+02 0.771E+02 0.191E+03 0.421E+01 -.719E+01 0.246E+00 -.116E-03 0.464E-04 0.826E-03
0.391E+02 0.105E+02 -.336E+01 -.458E+02 -.121E+02 -.774E+00 0.665E+01 0.155E+01 0.410E+01 0.804E-04 -.738E-04 0.965E-03
0.392E+02 -.699E+02 -.191E+03 -.434E+02 0.771E+02 0.191E+03 0.421E+01 -.719E+01 0.246E+00 -.116E-03 0.463E-04 0.826E-03
0.391E+02 0.105E+02 -.336E+01 -.458E+02 -.121E+02 -.774E+00 0.665E+01 0.155E+01 0.410E+01 0.804E-04 -.738E-04 0.965E-03
0.312E+02 0.447E+02 -.248E+03 -.343E+02 -.496E+02 0.254E+03 0.316E+01 0.489E+01 -.609E+01 0.348E-04 0.322E-04 0.444E-03
-.334E+02 0.193E+02 -.605E+01 0.397E+02 -.217E+02 0.200E+01 -.631E+01 0.246E+01 0.402E+01 0.645E-04 0.139E-05 0.824E-03
0.312E+02 0.447E+02 -.248E+03 -.343E+02 -.496E+02 0.254E+03 0.316E+01 0.489E+01 -.609E+01 0.348E-04 0.321E-04 0.444E-03
-.334E+02 0.193E+02 -.605E+01 0.397E+02 -.217E+02 0.200E+01 -.631E+01 0.246E+01 0.402E+01 0.646E-04 0.141E-05 0.824E-03
-----------------------------------------------------------------------------------------------
-.180E+02 0.236E+02 0.178E+03 -.284E-12 -.302E-12 -.502E-11 0.180E+02 -.235E+02 -.178E+03 -.276E-02 -.121E-01 0.769E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09507 9.73059 15.14354 -0.011746 -0.012877 0.023036
3.48983 4.78030 15.14354 -0.011746 -0.012877 0.023036
6.83006 9.16866 21.20783 -0.031111 -0.009813 -0.000283
3.22483 4.21836 21.20783 -0.031111 -0.009813 -0.000283
3.18816 8.19570 19.00771 0.032921 0.050469 -0.017994
4.02230 1.37724 12.83576 0.009064 0.018094 0.018103
6.79340 3.24540 19.00771 0.032921 0.050469 -0.017994
0.41706 6.32754 12.83576 0.009064 0.018094 0.018103
0.82765 2.44865 18.83128 -0.054409 -0.015051 0.014953
6.53627 7.08579 12.21489 0.020653 -0.010869 0.036378
4.43289 7.39894 18.83128 -0.054409 -0.015051 0.014953
2.93104 2.13549 12.21489 0.020653 -0.010869 0.036378
3.20082 8.69663 20.49961 -0.013628 -0.035415 0.039065
4.27978 0.07796 12.21263 0.028869 -0.034363 0.005621
6.80606 3.74633 20.49961 -0.013628 -0.035415 0.039065
0.67454 5.02825 12.21263 0.028869 -0.034363 0.005621
3.13742 9.38498 18.18779 -0.011819 0.020670 -0.033494
3.62657 1.08353 14.31245 0.029873 0.012846 0.013146
6.74265 4.43469 18.18779 -0.011819 0.020670 -0.033494
0.02134 6.03383 14.31245 0.029873 0.012846 0.013146
2.01266 7.30830 18.84924 0.026433 -0.027429 -0.026879
5.27014 2.22113 12.88179 -0.010240 -0.022183 0.005309
5.61790 2.35801 18.84924 0.026433 -0.027429 -0.026879
1.66490 7.17142 12.88179 -0.010240 -0.022183 0.005309
1.17968 0.61278 16.61890 -0.017281 -0.002575 0.015268
5.64590 8.68908 14.04601 -0.008713 -0.001362 0.031242
4.78491 5.56308 16.61890 -0.017281 -0.002575 0.015268
2.04066 3.73878 14.04601 -0.008713 -0.001362 0.031242
1.85415 4.97394 16.52047 -0.013030 0.010203 -0.041838
4.95969 4.67878 13.82760 -0.011554 -0.014793 0.023203
5.45938 0.02364 16.52047 -0.013030 0.010203 -0.041838
1.35445 9.62907 13.82760 -0.011554 -0.014793 0.023203
0.63525 7.84430 15.98233 -0.018985 -0.041664 -0.047118
6.86037 1.91997 14.81241 0.007889 0.007842 0.014224
4.24048 2.89401 15.98233 -0.018985 -0.041664 -0.047118
3.25514 6.87026 14.81241 0.007889 0.007842 0.014224
1.18489 0.59309 20.69739 -0.012733 0.014036 -0.010419
1.10537 7.84802 21.96251 -0.007752 -0.007824 -0.021182
4.79012 5.54338 20.69739 -0.012733 0.014036 -0.010419
4.71060 2.89772 21.96251 -0.007752 -0.007824 -0.021182
1.63107 5.51183 20.64622 0.039869 -0.015767 0.044778
1.72184 2.97156 21.98849 -0.004902 -0.014474 -0.030138
5.23630 0.56153 20.64622 0.039869 -0.015767 0.044778
5.32708 7.92185 21.98849 -0.004902 -0.014474 -0.030138
3.14069 5.24377 23.09591 -0.016306 0.033000 -0.005382
3.24074 3.41057 19.37024 0.028708 0.017116 0.012978
6.74592 0.29348 23.09591 -0.016306 0.033000 -0.005382
6.84597 8.36086 19.37024 0.028708 0.017116 0.012978
1.01522 1.43022 17.11821 0.011667 0.018049 -0.010604
6.02858 8.02333 13.37234 0.022171 -0.017853 -0.017162
4.62046 6.38052 17.11821 0.011667 0.018049 -0.010604
2.42334 3.07303 13.37234 0.022171 -0.017853 -0.017162
1.89368 0.13352 17.08434 -0.008150 0.007304 0.013619
5.08525 9.23402 13.39673 -0.006896 -0.002652 -0.027111
5.49892 5.08381 17.08434 -0.008150 0.007304 0.013619
1.48002 4.28372 13.39673 -0.006896 -0.002652 -0.027111
1.12808 4.65712 15.94181 -0.006912 0.052280 -0.054584
5.81063 5.17407 13.98149 0.010444 -0.021145 -0.013667
4.73331 9.60741 15.94181 -0.006912 0.052280 -0.054584
2.20540 0.22378 13.98149 0.010444 -0.021145 -0.013667
1.61996 5.91410 16.66711 -0.008259 0.005113 0.009112
5.12777 3.87325 13.26698 -0.004775 0.025109 0.010663
5.22520 0.96381 16.66711 -0.008259 0.005113 0.009112
1.52254 8.82355 13.26698 -0.004775 0.025109 0.010663
1.57265 7.90738 15.69007 -0.003979 -0.001408 0.003530
6.24602 2.01828 13.98139 -0.010154 0.029610 -0.022798
5.17789 2.95708 15.69007 -0.003979 -0.001408 0.003530
2.64079 6.96857 13.98139 -0.010154 0.029610 -0.022798
0.28443 7.12937 15.30677 0.007805 -0.012084 0.022444
0.48525 2.37836 14.56077 -0.002031 -0.004301 -0.010384
3.88966 2.17908 15.30677 0.007805 -0.012084 0.022444
4.09049 7.32865 14.56077 -0.002031 -0.004301 -0.010384
1.03578 1.19605 19.90184 0.020223 -0.010384 -0.001731
1.04438 6.93822 21.56485 -0.001043 0.002935 -0.006790
4.64101 6.14634 19.90184 0.020223 -0.010384 -0.001731
4.64961 1.98793 21.56485 -0.001043 0.002935 -0.006790
1.99440 0.04826 20.49100 -0.030261 0.027137 0.017621
1.94354 8.17256 21.52465 0.041106 -0.010322 0.009226
5.59964 4.99856 20.49100 -0.030261 0.027137 0.017621
5.54878 3.22226 21.52465 0.041106 -0.010322 0.009226
0.82046 4.96680 20.45289 -0.000932 -0.013958 0.013631
0.87782 3.24699 21.53329 -0.004283 -0.010379 0.014761
4.42569 0.01650 20.45289 -0.000932 -0.013958 0.013631
4.48305 8.19729 21.53329 -0.004283 -0.010379 0.014761
1.79964 6.09150 19.82934 0.004180 0.031274 -0.008194
1.75247 2.01265 21.74491 -0.002549 -0.000599 -0.000220
5.40487 1.14120 19.82934 0.004180 0.031274 -0.008194
5.35770 6.96294 21.74491 -0.002549 -0.000599 -0.000220
2.62864 6.07506 23.08251 0.005108 -0.022156 0.019581
2.42244 3.21077 18.85826 0.010969 0.001854 0.007282
6.23387 1.12476 23.08251 0.005108 -0.022156 0.019581
6.02768 8.16107 18.85826 0.010969 0.001854 0.007282
6.35914 9.64786 23.80309 0.008467 -0.002004 -0.030476
0.42373 8.04766 18.86285 -0.031987 0.010763 -0.000329
2.75390 4.69757 23.80309 0.008467 -0.002004 -0.030476
4.02897 3.09737 18.86285 -0.031987 0.010763 -0.000329
-----------------------------------------------------------------------------------
total drift: -0.007155 -0.005432 0.010161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1002703963 eV
energy without entropy= -505.1002703963 energy(sigma->0) = -505.10027040
d Force = 0.3035482E-02[ 0.193E-02, 0.414E-02] d Energy = 0.3043030E-02-0.755E-05
d Force =-0.1003356E+02[-0.100E+02,-0.100E+02] d Ewald =-0.1003356E+02-0.383E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003043 1 .order -0.003035 -0.004137 -0.001934
(g-gl).g = 0.118E-01 g.g = 0.158E-01 gl.gl = 0.220E-01
g(Force) = 0.158E-01 g(Stress)= 0.000E+00 ortho =-0.175E-03
gamma = 0.53517
trial = 0.26362
opt step = 0.49517 (harmonic = 0.49517) maximal distance =0.00598787
next E = -505.101112 (d E = -0.00389)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2766246E-06 (-0.4078923E-01)
number of electron 320.0000001 magnetization
augmentation part 24.2926675 magnetization
free energy = -0.499692628166E+03 energy without entropy= -0.499692628166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8581440E-03 (-0.9754102E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2920496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
0.9368
free energy = -0.499693486310E+03 energy without entropy= -0.499693486310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.7685144E-04 (-0.2272758E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2924514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
0.9738 1.8604
free energy = -0.499693409459E+03 energy without entropy= -0.499693409459E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1867286E-04 (-0.1699162E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2927123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
2.2039 1.0113 1.0113
free energy = -0.499693390786E+03 energy without entropy= -0.499693390786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1983950E-05 (-0.3687439E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2927123 magnetization
free energy = -0.499693388802E+03 energy without entropy= -0.499693388802E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5794 2 -41.5794 3 -44.5819 4 -44.5819 5 -99.9947
6 -96.3800 7 -99.9947 8 -96.3800 9 -79.7467 10 -75.8920
11 -79.7467 12 -75.8920 13 -80.1070 14 -75.8855 15 -80.1070
16 -75.8855 17 -79.3130 18 -76.3266 19 -79.3130 20 -76.3266
21 -79.7117 22 -76.2412 23 -79.7117 24 -76.2412 25 -78.4166
26 -76.8825 27 -78.4166 28 -76.8825 29 -78.4773 30 -76.7640
31 -78.4773 32 -76.7640 33 -77.5508 34 -77.3555 35 -77.5508
36 -77.3555 37 -80.6869 38 -80.6344 39 -80.6869 40 -80.6344
41 -80.6309 42 -80.5448 43 -80.6309 44 -80.5448 45 -81.4450
46 -79.8087 47 -81.4450 48 -79.8087 49 -42.3962 50 -39.7136
51 -42.3962 52 -39.7136 53 -42.1692 54 -39.8101 55 -42.1692
56 -39.8101 57 -42.0618 58 -40.0654 59 -42.0618 60 -40.0654
61 -42.1926 62 -40.0422 63 -42.1926 64 -40.0422 65 -41.4855
66 -39.8613 67 -41.4855 68 -39.8613 69 -40.0602 70 -41.0386
71 -40.0602 72 -41.0386 73 -43.6526 74 -44.1067 75 -43.6526
76 -44.1067 77 -44.0502 78 -44.0139 79 -44.0502 80 -44.0139
81 -44.0278 82 -43.9715 83 -44.0278 84 -43.9715 85 -43.4211
86 -44.0701 87 -43.4211 88 -44.0701 89 -45.2215 90 -43.1965
91 -45.2215 92 -43.1965 93 -45.2585 94 -43.1314 95 -45.2585
96 -43.1314
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288570
Edisp (eV): -5.40771
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81149.47744 81614.58514-88227.63411 -436.06156 249.09818 480.45837
Hartree 85930.96069 86269.24596-80412.39604 -269.48500 111.32442 272.07847
E(xc) -1471.31093 -1470.56911 -1473.94985 -0.71624 0.68146 1.51450
Local ************************164279.24364 682.37643 -321.28678 -713.97173
n-local -842.26588 -835.41655 -858.77172 -2.61560 -2.58450 1.55309
augment 208.04836 208.12948 219.64949 1.40847 -2.61840 -2.30710
Kinetic 6084.16086 6073.87619 6264.13532 23.12744 -34.10796 -39.80161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84102 -6.80014 -5.99961 0.14601 -0.10864 0.04158
-------------------------------------------------------------------------------------
Total 5.25547 3.27016 -2.98423 -1.82005 0.39778 -0.43442
in kB 4.53653 2.82281 -2.57599 -1.57108 0.34336 -0.37499
external pressure = 1.59 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.270E+02 0.257E+02 0.778E+02 -.291E+02 -.297E+02 -.815E+02 0.212E+01 0.394E+01 0.363E+01 0.243E-04 0.351E-03 0.400E-05
-.591E+02 -.332E+02 0.115E+03 0.659E+02 0.370E+02 -.117E+03 -.681E+01 -.373E+01 0.197E+01 0.134E-03 0.617E-04 -.558E-03
0.222E+01 -.207E+02 -.459E+02 -.330E+01 0.251E+02 0.402E+02 0.111E+01 -.430E+01 0.560E+01 0.856E-04 -.942E-04 0.122E-02
0.194E+02 0.606E+02 -.142E+03 -.199E+02 -.677E+02 0.139E+03 0.533E+00 0.702E+01 0.296E+01 -.126E-03 0.725E-05 0.111E-02
0.222E+01 -.207E+02 -.459E+02 -.330E+01 0.251E+02 0.402E+02 0.111E+01 -.430E+01 0.560E+01 0.858E-04 -.945E-04 0.122E-02
0.194E+02 0.606E+02 -.142E+03 -.199E+02 -.677E+02 0.139E+03 0.533E+00 0.702E+01 0.296E+01 -.126E-03 0.685E-05 0.111E-02
-.480E+02 0.148E+02 -.108E+03 0.541E+02 -.189E+02 0.107E+03 -.610E+01 0.409E+01 0.144E+01 0.577E-05 0.632E-04 0.988E-03
-.483E+02 -.206E+02 -.150E+03 0.546E+02 0.231E+02 0.147E+03 -.624E+01 -.249E+01 0.313E+01 -.586E-04 -.471E-04 0.988E-03
-.480E+02 0.148E+02 -.108E+03 0.541E+02 -.189E+02 0.107E+03 -.610E+01 0.409E+01 0.144E+01 0.555E-05 0.634E-04 0.988E-03
-.483E+02 -.206E+02 -.150E+03 0.546E+02 0.231E+02 0.147E+03 -.624E+01 -.249E+01 0.313E+01 -.584E-04 -.472E-04 0.988E-03
0.480E+02 0.151E+02 -.105E+03 -.541E+02 -.192E+02 0.104E+03 0.612E+01 0.408E+01 0.138E+01 -.740E-04 -.827E-04 0.126E-02
0.500E+02 -.160E+02 -.147E+03 -.564E+02 0.182E+02 0.144E+03 0.637E+01 -.215E+01 0.333E+01 0.207E-03 -.721E-04 0.117E-02
0.480E+02 0.151E+02 -.105E+03 -.541E+02 -.192E+02 0.104E+03 0.612E+01 0.408E+01 0.138E+01 -.740E-04 -.827E-04 0.126E-02
0.500E+02 -.160E+02 -.147E+03 -.564E+02 0.182E+02 0.144E+03 0.637E+01 -.215E+01 0.333E+01 0.207E-03 -.719E-04 0.117E-02
-.305E+01 -.143E+02 -.421E+02 0.420E+01 0.182E+02 0.367E+02 -.117E+01 -.382E+01 0.541E+01 0.412E-04 0.101E-03 0.106E-02
-.145E+02 0.681E+02 -.159E+03 0.148E+02 -.758E+02 0.157E+03 -.283E+00 0.763E+01 0.183E+01 0.488E-04 0.977E-04 0.104E-02
-.305E+01 -.143E+02 -.421E+02 0.420E+01 0.182E+02 0.367E+02 -.117E+01 -.382E+01 0.541E+01 0.413E-04 0.101E-03 0.106E-02
-.145E+02 0.681E+02 -.159E+03 0.148E+02 -.758E+02 0.157E+03 -.283E+00 0.763E+01 0.183E+01 0.488E-04 0.975E-04 0.104E-02
0.393E+02 -.699E+02 -.191E+03 -.435E+02 0.771E+02 0.191E+03 0.422E+01 -.719E+01 0.243E+00 -.969E-04 0.416E-04 0.824E-03
0.391E+02 0.105E+02 -.341E+01 -.457E+02 -.121E+02 -.709E+00 0.665E+01 0.156E+01 0.410E+01 0.670E-04 -.728E-04 0.993E-03
0.393E+02 -.699E+02 -.191E+03 -.435E+02 0.771E+02 0.191E+03 0.422E+01 -.719E+01 0.243E+00 -.969E-04 0.415E-04 0.824E-03
0.391E+02 0.105E+02 -.341E+01 -.457E+02 -.121E+02 -.709E+00 0.665E+01 0.156E+01 0.410E+01 0.669E-04 -.728E-04 0.993E-03
0.312E+02 0.446E+02 -.248E+03 -.343E+02 -.495E+02 0.254E+03 0.316E+01 0.487E+01 -.608E+01 0.310E-04 0.148E-04 0.460E-03
-.334E+02 0.193E+02 -.606E+01 0.396E+02 -.217E+02 0.202E+01 -.630E+01 0.245E+01 0.402E+01 0.507E-04 0.439E-05 0.866E-03
0.312E+02 0.446E+02 -.248E+03 -.343E+02 -.495E+02 0.254E+03 0.316E+01 0.487E+01 -.608E+01 0.310E-04 0.147E-04 0.460E-03
-.334E+02 0.193E+02 -.606E+01 0.396E+02 -.217E+02 0.202E+01 -.630E+01 0.245E+01 0.402E+01 0.508E-04 0.441E-05 0.866E-03
-----------------------------------------------------------------------------------------------
-.179E+02 0.233E+02 0.178E+03 -.121E-12 0.284E-12 -.266E-11 0.179E+02 -.233E+02 -.178E+03 -.216E-02 -.111E-01 0.747E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09481 9.73011 15.14328 -0.011463 -0.003102 0.025327
3.48957 4.77982 15.14328 -0.011463 -0.003102 0.025327
6.83092 9.16887 21.20766 -0.039966 -0.011596 -0.004606
3.22569 4.21857 21.20766 -0.039966 -0.011596 -0.004606
3.18795 8.19560 19.00815 0.077300 0.083548 -0.057764
4.02270 1.37583 12.83625 -0.013475 0.034703 0.049679
6.79318 3.24531 19.00815 0.077300 0.083548 -0.057764
0.41746 6.32612 12.83625 -0.013475 0.034703 0.049679
0.82839 2.44952 18.83103 -0.074760 -0.012087 0.022221
6.53615 7.08351 12.21521 0.014225 -0.005846 0.034467
4.43363 7.39982 18.83103 -0.074760 -0.012087 0.022221
2.93091 2.13322 12.21521 0.014225 -0.005846 0.034467
3.20054 8.69650 20.49931 -0.016371 -0.032837 0.057808
4.28071 0.07715 12.21366 0.035267 -0.066956 -0.010592
6.80577 3.74620 20.49931 -0.016371 -0.032837 0.057808
0.67548 5.02744 12.21366 0.035267 -0.066956 -0.010592
3.13728 9.38516 18.18783 -0.016629 0.004109 -0.019191
3.62655 1.08232 14.31334 0.030365 0.009419 -0.006490
6.74252 4.43487 18.18783 -0.016629 0.004109 -0.019191
0.02132 6.03262 14.31334 0.030365 0.009419 -0.006490
2.01302 7.30840 18.84909 0.006018 -0.050584 -0.023516
5.26931 2.22037 12.88201 0.009493 -0.014456 0.008500
5.61826 2.35811 18.84909 0.006018 -0.050584 -0.023516
1.66408 7.17066 12.88201 0.009493 -0.014456 0.008500
1.17887 0.61255 16.61959 -0.037588 0.019826 0.012252
5.64789 8.68838 14.04656 -0.017647 -0.011504 -0.025048
4.78410 5.56285 16.61959 -0.037588 0.019826 0.012252
2.04266 3.73809 14.04656 -0.017647 -0.011504 -0.025048
1.85301 4.97420 16.51826 -0.037124 -0.007920 -0.058707
4.95971 4.67806 13.82763 0.015517 0.043571 0.056877
5.45824 0.02390 16.51826 -0.037124 -0.007920 -0.058707
1.35447 9.62836 13.82763 0.015517 0.043571 0.056877
0.63433 7.84418 15.98213 0.006584 -0.002332 -0.012835
6.86069 1.92110 14.81303 -0.007980 0.004841 -0.003493
4.23957 2.89389 15.98213 0.006584 -0.002332 -0.012835
3.25546 6.87140 14.81303 -0.007980 0.004841 -0.003493
1.18524 0.59347 20.69614 -0.017721 -0.020239 0.051046
1.10500 7.84777 21.96199 -0.017668 0.010372 -0.003284
4.79047 5.54376 20.69614 -0.017721 -0.020239 0.051046
4.71023 2.89748 21.96199 -0.017668 0.010372 -0.003284
1.63159 5.51109 20.64711 0.022975 0.010270 -0.011994
1.72158 2.97161 21.98836 0.017540 0.009820 -0.009732
5.23683 0.56079 20.64711 0.022975 0.010270 -0.011994
5.32682 7.92190 21.98836 0.017540 0.009820 -0.009732
3.14080 5.24296 23.09582 -0.026078 0.014461 0.022035
3.24085 3.41093 19.36990 0.041357 0.012959 0.008219
6.74604 0.29266 23.09582 -0.026078 0.014461 0.022035
6.84608 8.36123 19.36990 0.041357 0.012959 0.008219
1.01568 1.43137 17.11777 0.014488 0.002704 -0.020177
6.03021 8.02245 13.37088 0.012531 -0.000992 0.009204
4.62091 6.38166 17.11777 0.014488 0.002704 -0.020177
2.42497 3.07215 13.37088 0.012531 -0.000992 0.009204
1.89277 0.13369 17.08462 0.008810 -0.002295 0.025058
5.08664 9.23326 13.39635 0.006496 -0.013715 -0.005937
5.49801 5.08398 17.08462 0.008810 -0.002295 0.025058
1.48140 4.28297 13.39635 0.006496 -0.013715 -0.005937
1.12615 4.65992 15.93791 0.018007 0.061531 -0.036840
5.81152 5.17420 13.98194 -0.022325 -0.042025 -0.019312
4.73139 9.61021 15.93791 0.018007 0.061531 -0.036840
2.20629 0.22391 13.98194 -0.022325 -0.042025 -0.019312
1.61962 5.91395 16.66717 -0.007930 0.014215 0.010856
5.12745 3.87351 13.26768 0.003764 -0.006335 -0.014074
5.22486 0.96365 16.66717 -0.007930 0.014215 0.010856
1.52221 8.82381 13.26768 0.003764 -0.006335 -0.014074
1.57219 7.90854 15.69095 -0.014304 -0.008082 0.002914
6.24603 2.01927 13.98156 -0.002211 0.025209 -0.007487
5.17743 2.95825 15.69095 -0.014304 -0.008082 0.002914
2.64080 6.96956 13.98156 -0.002211 0.025209 -0.007487
0.28399 7.13076 15.30819 -0.002685 -0.042953 -0.005060
0.48544 2.37889 14.56044 0.005433 -0.001252 -0.009144
3.88923 2.18046 15.30819 -0.002685 -0.042953 -0.005060
4.09068 7.32919 14.56044 0.005433 -0.001252 -0.009144
1.03594 1.19599 19.90256 0.017755 0.020648 -0.052640
1.04389 6.93825 21.56507 0.001106 -0.015236 -0.017055
4.64117 6.14629 19.90256 0.017755 0.020648 -0.052640
4.64912 1.98795 21.56507 0.001106 -0.015236 -0.017055
1.99436 0.04815 20.49096 -0.020948 0.025901 0.007962
1.94313 8.17262 21.52510 0.051744 -0.011111 0.002103
5.59959 4.99844 20.49096 -0.020948 0.025901 0.007962
5.54836 3.22232 21.52510 0.051744 -0.011111 0.002103
0.81994 4.96681 20.45277 0.021495 -0.004893 0.021722
0.87804 3.24725 21.53394 -0.023009 -0.005234 0.002827
4.42518 0.01651 20.45277 0.021495 -0.004893 0.021722
4.48327 8.19754 21.53394 -0.023009 -0.005234 0.002827
1.79958 6.09208 19.82883 0.000416 0.002963 0.036380
1.75262 2.01351 21.74502 -0.002542 -0.030320 -0.008076
5.40481 1.14178 19.82883 0.000416 0.002963 0.036380
5.35785 6.96380 21.74502 -0.002542 -0.030320 -0.008076
2.62813 6.07363 23.08266 0.002810 -0.010255 0.014001
2.42225 3.21063 18.85838 0.012939 0.002049 0.007784
6.23337 1.12334 23.08266 0.002810 -0.010255 0.014001
6.02748 8.16092 18.85838 0.012939 0.002049 0.007784
6.35883 9.64771 23.80405 0.022913 0.006292 -0.051759
0.42421 8.04817 18.86238 -0.046925 0.014746 0.005569
2.75360 4.69741 23.80405 0.022913 0.006292 -0.051759
4.02944 3.09787 18.86238 -0.046925 0.014746 0.005569
-----------------------------------------------------------------------------------
total drift: -0.006797 -0.004608 0.009627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1010991723 eV
energy without entropy= -505.1010991723 energy(sigma->0) = -505.10109917
d Force = 0.8352973E-03[-0.285E-04, 0.170E-02] d Energy = 0.8287760E-03 0.652E-05
d Force =-0.8813241E+01[-0.881E+01,-0.881E+01] d Ewald =-0.8813237E+01-0.375E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1264664E-02 (-0.4208587E-01)
number of electron 320.0000001 magnetization
augmentation part 24.2937972 magnetization
free energy = -0.499694655450E+03 energy without entropy= -0.499694655450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.8927916E-03 (-0.1031101E-02)
number of electron 320.0000001 magnetization
augmentation part 24.2933690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
1.0637
free energy = -0.499695548242E+03 energy without entropy= -0.499695548242E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9293955E-04 (-0.2712920E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2934918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
0.9750 1.7469
free energy = -0.499695455302E+03 energy without entropy= -0.499695455302E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1245223E-04 (-0.1291039E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2935797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
2.1381 1.0242 1.0242
free energy = -0.499695442850E+03 energy without entropy= -0.499695442850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7552444E-07 (-0.1999613E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2935797 magnetization
free energy = -0.499695442925E+03 energy without entropy= -0.499695442925E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5770 2 -41.5770 3 -44.5791 4 -44.5791 5 -99.9948
6 -96.3801 7 -99.9948 8 -96.3801 9 -79.7524 10 -75.8967
11 -79.7524 12 -75.8967 13 -80.1045 14 -75.8761 15 -80.1045
16 -75.8761 17 -79.3253 18 -76.3276 19 -79.3253 20 -76.3276
21 -79.6955 22 -76.2444 23 -79.6955 24 -76.2444 25 -78.4182
26 -76.8750 27 -78.4182 28 -76.8750 29 -78.4745 30 -76.7659
31 -78.4745 32 -76.7659 33 -77.5564 34 -77.3504 35 -77.5564
36 -77.3504 37 -80.6880 38 -80.6312 39 -80.6880 40 -80.6312
41 -80.6265 42 -80.5448 43 -80.6265 44 -80.5448 45 -81.4457
46 -79.8090 47 -81.4457 48 -79.8090 49 -42.4007 50 -39.7024
51 -42.4007 52 -39.7024 53 -42.1676 54 -39.7987 55 -42.1676
56 -39.7987 57 -42.0624 58 -40.0689 59 -42.0624 60 -40.0689
61 -42.1885 62 -40.0436 63 -42.1885 64 -40.0436 65 -41.4914
66 -39.8551 67 -41.4914 68 -39.8551 69 -40.0778 70 -41.0333
71 -40.0778 72 -41.0333 73 -43.6549 74 -44.1052 75 -43.6549
76 -44.1052 77 -44.0566 78 -44.0063 79 -44.0566 80 -44.0063
81 -44.0204 82 -43.9735 83 -44.0204 84 -43.9735 85 -43.4068
86 -44.0721 87 -43.4068 88 -44.0721 89 -45.2306 90 -43.1926
91 -45.2306 92 -43.1926 93 -45.2659 94 -43.1378 95 -45.2659
96 -43.1378
E-fermi : -2.0167 XC(G=0): -4.2108 alpha+bet : -3.1374
Fermi energy: -2.0167388602
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4562 2.00000
2 -28.4377 2.00000
3 -26.1568 2.00000
4 -26.1427 2.00000
5 -25.6352 2.00000
6 -25.5391 2.00000
7 -25.4448 2.00000
8 -25.3666 2.00000
9 -25.3659 2.00000
10 -25.1261 2.00000
11 -25.0113 2.00000
12 -24.9654 2.00000
13 -24.8534 2.00000
14 -24.8287 2.00000
15 -24.5373 2.00000
16 -24.5258 2.00000
17 -24.3130 2.00000
18 -24.2899 2.00000
19 -24.2531 2.00000
20 -24.2338 2.00000
21 -24.0553 2.00000
22 -23.9633 2.00000
23 -23.2478 2.00000
24 -23.2212 2.00000
25 -23.1350 2.00000
26 -23.1322 2.00000
27 -22.2395 2.00000
28 -22.2297 2.00000
29 -21.9093 2.00000
30 -21.9087 2.00000
31 -21.6053 2.00000
32 -21.4724 2.00000
33 -21.4213 2.00000
34 -21.3558 2.00000
35 -20.7894 2.00000
36 -20.6179 2.00000
37 -20.6117 2.00000
38 -20.5298 2.00000
39 -20.4082 2.00000
40 -20.3603 2.00000
41 -14.7451 2.00000
42 -14.3705 2.00000
43 -13.9706 2.00000
44 -13.9357 2.00000
45 -13.7692 2.00000
46 -13.6673 2.00000
47 -13.4148 2.00000
48 -13.0973 2.00000
49 -12.8645 2.00000
50 -12.7573 2.00000
51 -12.7550 2.00000
52 -12.7240 2.00000
53 -12.5368 2.00000
54 -12.5098 2.00000
55 -11.9207 2.00000
56 -11.7537 2.00000
57 -11.7291 2.00000
58 -11.5758 2.00000
59 -11.5403 2.00000
60 -11.1652 2.00000
61 -11.1220 2.00000
62 -11.1217 2.00000
63 -11.0700 2.00000
64 -10.9082 2.00000
65 -10.8537 2.00000
66 -10.8281 2.00000
67 -10.6698 2.00000
68 -10.5972 2.00000
69 -10.4761 2.00000
70 -10.4377 2.00000
71 -10.2862 2.00000
72 -10.2113 2.00000
73 -10.1739 2.00000
74 -10.1212 2.00000
75 -10.1118 2.00000
76 -9.9372 2.00000
77 -9.9159 2.00000
78 -9.7890 2.00000
79 -9.6886 2.00000
80 -9.6822 2.00000
81 -9.6534 2.00000
82 -9.5598 2.00000
83 -9.4239 2.00000
84 -9.3394 2.00000
85 -8.9965 2.00000
86 -8.8915 2.00000
87 -8.7766 2.00000
88 -8.5742 2.00000
89 -8.4473 2.00000
90 -8.4273 2.00000
91 -8.3880 2.00000
92 -8.3826 2.00000
93 -8.2784 2.00000
94 -8.2726 2.00000
95 -8.2426 2.00000
96 -8.1937 2.00000
97 -8.1825 2.00000
98 -8.0827 2.00000
99 -7.9777 2.00000
100 -7.9060 2.00000
101 -7.8816 2.00000
102 -7.8547 2.00000
103 -7.8430 2.00000
104 -7.8059 2.00000
105 -7.7700 2.00000
106 -7.7470 2.00000
107 -7.6690 2.00000
108 -7.6684 2.00000
109 -7.6398 2.00000
110 -7.5914 2.00000
111 -7.4788 2.00000
112 -7.4761 2.00000
113 -7.4234 2.00000
114 -7.4123 2.00000
115 -7.3184 2.00000
116 -7.1771 2.00000
117 -7.0442 2.00000
118 -6.9003 2.00000
119 -6.8769 2.00000
120 -6.7234 2.00000
121 -6.6510 2.00000
122 -6.6435 2.00000
123 -6.6184 2.00000
124 -6.5666 2.00000
125 -6.4143 2.00000
126 -6.3155 2.00000
127 -6.1824 2.00000
128 -6.1791 2.00000
129 -6.1458 2.00000
130 -6.0999 2.00000
131 -5.9674 2.00000
132 -5.9109 2.00000
133 -5.4178 2.00000
134 -5.3546 2.00000
135 -5.2590 2.00000
136 -5.1784 2.00000
137 -5.1687 2.00000
138 -5.0834 2.00000
139 -4.9641 2.00000
140 -4.7396 2.00000
141 -4.6556 2.00000
142 -4.6045 2.00000
143 -4.4798 2.00000
144 -4.4524 2.00000
145 -4.3260 2.00000
146 -4.3246 2.00000
147 -4.1390 2.00000
148 -4.1367 2.00000
149 -4.1084 2.00000
150 -4.0594 2.00000
151 -3.9833 2.00000
152 -3.9772 2.00000
153 -3.6642 2.00000
154 -3.5789 2.00000
155 -2.6662 2.00000
156 -2.6402 2.00000
157 -2.5611 2.00000
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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
pseudopotential strength for first ion, spin component: 1
3.008 9.683 -0.000 0.002 -0.002 0.000 0.005 -0.004
9.683 30.962 -0.000 0.009 -0.008 0.000 0.019 -0.017
-0.000 -0.000 6.914 -0.000 -0.001 10.348 -0.001 -0.001
0.002 0.009 -0.000 6.914 0.001 -0.001 10.348 0.002
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288560
Edisp (eV): -5.40793
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81158.08429 81621.94031-88235.25508 -438.52994 247.92120 481.25597
Hartree 85938.75251 86276.89982-80419.82263 -270.61333 111.24963 272.57314
E(xc) -1471.32765 -1470.58847 -1473.96651 -0.71740 0.67859 1.51628
Local ************************164294.30634 685.81921 -320.09806 -715.19186
n-local -842.28792 -835.47309 -858.76428 -2.67628 -2.67523 1.56700
augment 208.05304 208.13615 219.65444 1.40821 -2.62464 -2.31217
Kinetic 6084.23452 6074.04418 6264.13677 23.21068 -33.99124 -39.88150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84146 -6.80057 -5.99781 0.14495 -0.10924 0.04236
-------------------------------------------------------------------------------------
Total 5.41699 3.28750 -2.97011 -1.95389 0.35100 -0.43077
in kB 4.67596 2.83778 -2.56381 -1.68661 0.30298 -0.37184
external pressure = 1.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.179E+02 0.233E+02 0.178E+03 -.291E-12 -.934E-12 0.531E-11 0.179E+02 -.233E+02 -.178E+03 -.507E-02 -.340E-02 0.316E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09442 9.72967 15.14344 -0.012782 0.004878 0.023476
3.48919 4.77937 15.14344 -0.012782 0.004878 0.023476
6.83105 9.16887 21.20744 -0.039482 -0.011569 -0.003498
3.22581 4.21857 21.20744 -0.039482 -0.011569 -0.003498
3.18893 8.19677 19.00766 -0.017709 -0.001093 -0.014211
4.02283 1.37516 12.83740 0.006159 -0.047387 0.024639
6.79416 3.24647 19.00766 -0.017709 -0.001093 -0.014211
0.41759 6.32545 12.83740 0.006159 -0.047387 0.024639
0.82790 2.45007 18.83116 -0.030403 -0.016430 0.013734
6.53625 7.08151 12.21600 -0.005752 0.008486 0.023675
4.43313 7.40037 18.83116 -0.030403 -0.016430 0.013734
2.93102 2.13122 12.21600 -0.005752 0.008486 0.023675
3.20006 8.69590 20.49991 -0.007530 -0.020332 0.038083
4.28202 0.07547 12.21435 0.021733 -0.017768 0.014362
6.80529 3.74560 20.49991 -0.007530 -0.020332 0.038083
0.67679 5.02576 12.21435 0.021733 -0.017768 0.014362
3.13692 9.38538 18.18758 -0.010564 0.040809 -0.035738
3.62699 1.08145 14.31399 0.026738 0.005994 -0.002935
6.74215 4.43508 18.18758 -0.010564 0.040809 -0.035738
0.02175 6.03175 14.31399 0.026738 0.005994 -0.002935
2.01341 7.30773 18.84861 0.044689 -0.010785 -0.019750
5.26876 2.21952 12.88233 0.028505 0.005288 0.011895
5.61865 2.35744 18.84861 0.044689 -0.010785 -0.019750
1.66353 7.16981 12.88233 0.028505 0.005288 0.011895
1.17763 0.61266 16.62035 -0.021543 -0.003242 0.015795
5.64930 8.68762 14.04664 -0.012315 -0.025112 -0.049301
4.78286 5.56295 16.62035 -0.021543 -0.003242 0.015795
2.04406 3.73733 14.04664 -0.012315 -0.025112 -0.049301
1.85150 4.97430 16.51553 -0.024641 0.009454 -0.037693
4.95995 4.67811 13.82851 0.010419 0.028206 0.047612
5.45673 0.02400 16.51553 -0.024641 0.009454 -0.037693
1.35471 9.62841 13.82851 0.010419 0.028206 0.047612
0.63366 7.84405 15.98178 0.008247 0.024123 0.017048
6.86084 1.92213 14.81349 -0.015055 0.006162 -0.018865
4.23890 2.89375 15.98178 0.008247 0.024123 0.017048
3.25560 6.87242 14.81349 -0.015055 0.006162 -0.018865
1.18527 0.59348 20.69584 -0.032334 -0.004994 0.052028
1.10443 7.84772 21.96151 -0.005158 0.015558 -0.004790
4.79050 5.54378 20.69584 -0.032334 -0.004994 0.052028
4.70966 2.89742 21.96151 -0.005158 0.015558 -0.004790
1.63237 5.51062 20.64768 -0.000030 0.012428 -0.036800
1.72163 2.97180 21.98810 0.024669 0.009878 -0.003276
5.23761 0.56033 20.64768 -0.000030 0.012428 -0.036800
5.32686 7.92209 21.98810 0.024669 0.009878 -0.003276
3.14051 5.24249 23.09607 -0.001154 0.002985 0.006357
3.24155 3.41143 19.36974 -0.007803 0.016619 0.010117
6.74574 0.29220 23.09607 -0.001154 0.002985 0.006357
6.84679 8.36172 19.36974 -0.007803 0.016619 0.010117
1.01627 1.43237 17.11710 0.010655 0.013497 -0.015666
6.03176 8.02170 13.36980 0.002760 0.011768 0.027399
4.62151 6.38266 17.11710 0.010655 0.013497 -0.015666
2.42653 3.07140 13.36980 0.002760 0.011768 0.027399
1.89214 0.13379 17.08522 -0.004781 0.007360 0.015458
5.08789 9.23243 13.39595 0.006358 -0.012972 -0.003586
5.49737 5.08409 17.08522 -0.004781 0.007360 0.015458
1.48266 4.28213 13.39595 0.006358 -0.012972 -0.003586
1.12480 4.66318 15.93408 0.000994 0.052477 -0.052404
5.81193 5.17369 13.98203 -0.015977 -0.036299 -0.015578
4.73004 9.61348 15.93408 0.000994 0.052477 -0.052404
2.20670 0.22339 13.98203 -0.015977 -0.036299 -0.015578
1.61922 5.91403 16.66738 -0.002820 0.005290 0.010517
5.12723 3.87363 13.26805 0.001740 0.000552 -0.009410
5.22446 0.96373 16.66738 -0.002820 0.005290 0.010517
1.52200 8.82393 13.26805 0.001740 0.000552 -0.009410
1.57160 7.90940 15.69173 -0.007888 -0.013013 -0.002665
6.24600 2.02048 13.98159 0.004644 0.019328 0.006521
5.17683 2.95910 15.69173 -0.007888 -0.013013 -0.002665
2.64077 6.97077 13.98159 0.004644 0.019328 0.006521
0.28359 7.13127 15.30930 -0.007470 -0.060710 -0.023917
0.48568 2.37932 14.56002 0.006734 -0.001306 -0.006362
3.88882 2.18098 15.30930 -0.007470 -0.060710 -0.023917
4.09091 7.32962 14.56002 0.006734 -0.001306 -0.006362
1.03634 1.19626 19.90237 0.015409 0.017289 -0.048636
1.04349 6.93804 21.56501 0.003280 -0.014145 -0.018207
4.64157 6.14655 19.90237 0.015409 0.017289 -0.048636
4.64873 1.98775 21.56501 0.003280 -0.014145 -0.018207
1.99400 0.04844 20.49104 -0.005241 0.014063 0.004631
1.94355 8.17250 21.52551 0.036937 -0.017942 0.004168
5.59924 4.99873 20.49104 -0.005241 0.014063 0.004631
5.54879 3.22220 21.52551 0.036937 -0.017942 0.004168
0.81983 4.96675 20.45300 0.040507 0.005043 0.030641
0.87787 3.24738 21.53454 -0.029342 -0.003469 -0.002377
4.42507 0.01645 20.45300 0.040507 0.005043 0.030641
4.48311 8.19768 21.53454 -0.029342 -0.003469 -0.002377
1.79953 6.09261 19.82895 0.004510 -0.002465 0.049820
1.75271 2.01378 21.74500 -0.003214 -0.034121 -0.009130
5.40477 1.14231 19.82895 0.004510 -0.002465 0.049820
5.35794 6.96407 21.74500 -0.003214 -0.034121 -0.009130
2.62775 6.07228 23.08300 -0.013023 0.019632 0.010823
2.42228 3.21053 18.85859 0.030542 0.006869 0.018789
6.23298 1.12199 23.08300 -0.013023 0.019632 0.010823
6.02751 8.16083 18.85859 0.030542 0.006869 0.018789
6.35892 9.64767 23.80407 0.014505 -0.011911 -0.032945
0.42390 8.04881 18.86207 -0.016722 0.003034 -0.009847
2.75368 4.69737 23.80407 0.014505 -0.011911 -0.032945
4.02914 3.09851 18.86207 -0.016722 0.003034 -0.009847
-----------------------------------------------------------------------------------
total drift: -0.002770 -0.002136 0.005297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1033714123 eV
energy without entropy= -505.1033714123 energy(sigma->0) = -505.10337141
d Force = 0.2281390E-02[ 0.161E-02, 0.296E-02] d Energy = 0.2272240E-02 0.915E-05
d Force =-0.8340940E+01[-0.834E+01,-0.834E+01] d Ewald =-0.8340942E+01 0.194E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002272 1 .order -0.002281 -0.002958 -0.001605
(g-gl).g = 0.989E-02 g.g = 0.962E-02 gl.gl = 0.158E-01
g(Force) = 0.962E-02 g(Stress)= 0.000E+00 ortho =-0.123E-03
gamma = 0.62665
trial = 0.30993
opt step = 0.67783 (harmonic = 0.67783) maximal distance =0.00714858
next E = -505.104333 (d E = -0.00323)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4152120E-03 (-0.5929145E-01)
number of electron 320.0000002 magnetization
augmentation part 24.2949326 magnetization
free energy = -0.499695027638E+03 energy without entropy= -0.499695027638E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1256390E-02 (-0.1450459E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2944609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
1.0662
free energy = -0.499696284027E+03 energy without entropy= -0.499696284027E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1317215E-03 (-0.3819455E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2945878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
0.9731 1.7513
free energy = -0.499696152306E+03 energy without entropy= -0.499696152306E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1782113E-04 (-0.1810150E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2946904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.1445 1.0234 1.0234
free energy = -0.499696134485E+03 energy without entropy= -0.499696134485E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6978371E-07 (-0.2958111E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2946904 magnetization
free energy = -0.499696134555E+03 energy without entropy= -0.499696134555E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5759 2 -41.5759 3 -44.5753 4 -44.5753 5 -99.9954
6 -96.3813 7 -99.9954 8 -96.3813 9 -79.7596 10 -75.9034
11 -79.7596 12 -75.9034 13 -80.1018 14 -75.8660 15 -80.1018
16 -75.8660 17 -79.3403 18 -76.3299 19 -79.3403 20 -76.3299
21 -79.6776 22 -76.2492 23 -79.6776 24 -76.2492 25 -78.4219
26 -76.8674 27 -78.4219 28 -76.8674 29 -78.4730 30 -76.7695
31 -78.4730 32 -76.7695 33 -77.5644 34 -77.3461 35 -77.5644
36 -77.3461 37 -80.6894 38 -80.6270 39 -80.6894 40 -80.6270
41 -80.6215 42 -80.5443 43 -80.6215 44 -80.5443 45 -81.4454
46 -79.8098 47 -81.4454 48 -79.8098 49 -42.4080 50 -39.6902
51 -42.4080 52 -39.6902 53 -42.1676 54 -39.7867 55 -42.1676
56 -39.7867 57 -42.0647 58 -40.0748 59 -42.0647 60 -40.0748
61 -42.1853 62 -40.0464 63 -42.1853 64 -40.0464 65 -41.5001
66 -39.8491 67 -41.5001 68 -39.8491 69 -40.1003 70 -41.0284
71 -40.1003 72 -41.0284 73 -43.6576 74 -44.1025 75 -43.6576
76 -44.1025 77 -44.0643 78 -43.9968 79 -44.0643 80 -43.9968
81 -44.0114 82 -43.9753 83 -44.0114 84 -43.9753 85 -43.3900
86 -44.0740 87 -43.3900 88 -44.0740 89 -45.2402 90 -43.1885
91 -45.2402 92 -43.1885 93 -45.2733 94 -43.1462 95 -45.2733
96 -43.1462
E-fermi : -2.0176 XC(G=0): -4.2122 alpha+bet : -3.1374
Fermi energy: -2.0176235036
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4562 2.00000
2 -28.4378 2.00000
3 -26.1634 2.00000
4 -26.1497 2.00000
5 -25.6334 2.00000
6 -25.5355 2.00000
7 -25.4434 2.00000
8 -25.3634 2.00000
9 -25.3628 2.00000
10 -25.1242 2.00000
11 -25.0070 2.00000
12 -24.9617 2.00000
13 -24.8560 2.00000
14 -24.8312 2.00000
15 -24.5409 2.00000
16 -24.5317 2.00000
17 -24.3101 2.00000
18 -24.2957 2.00000
19 -24.2538 2.00000
20 -24.2295 2.00000
21 -24.0555 2.00000
22 -23.9587 2.00000
23 -23.2493 2.00000
24 -23.2224 2.00000
25 -23.1379 2.00000
26 -23.1345 2.00000
27 -22.2510 2.00000
28 -22.2412 2.00000
29 -21.9053 2.00000
30 -21.9048 2.00000
31 -21.5983 2.00000
32 -21.4758 2.00000
33 -21.4128 2.00000
34 -21.3590 2.00000
35 -20.7847 2.00000
36 -20.6187 2.00000
37 -20.6162 2.00000
38 -20.5292 2.00000
39 -20.4098 2.00000
40 -20.3648 2.00000
41 -14.7430 2.00000
42 -14.3703 2.00000
43 -13.9740 2.00000
44 -13.9399 2.00000
45 -13.7653 2.00000
46 -13.6635 2.00000
47 -13.4114 2.00000
48 -13.0973 2.00000
49 -12.8610 2.00000
50 -12.7570 2.00000
51 -12.7539 2.00000
52 -12.7228 2.00000
53 -12.5353 2.00000
54 -12.5075 2.00000
55 -11.9189 2.00000
56 -11.7548 2.00000
57 -11.7286 2.00000
58 -11.5802 2.00000
59 -11.5421 2.00000
60 -11.1644 2.00000
61 -11.1231 2.00000
62 -11.1225 2.00000
63 -11.0706 2.00000
64 -10.9099 2.00000
65 -10.8533 2.00000
66 -10.8273 2.00000
67 -10.6704 2.00000
68 -10.5979 2.00000
69 -10.4748 2.00000
70 -10.4377 2.00000
71 -10.2871 2.00000
72 -10.2093 2.00000
73 -10.1803 2.00000
74 -10.1255 2.00000
75 -10.1125 2.00000
76 -9.9372 2.00000
77 -9.9146 2.00000
78 -9.7892 2.00000
79 -9.6919 2.00000
80 -9.6829 2.00000
81 -9.6548 2.00000
82 -9.5600 2.00000
83 -9.4195 2.00000
84 -9.3409 2.00000
85 -8.9864 2.00000
86 -8.8948 2.00000
87 -8.7762 2.00000
88 -8.5747 2.00000
89 -8.4461 2.00000
90 -8.4293 2.00000
91 -8.3882 2.00000
92 -8.3848 2.00000
93 -8.2803 2.00000
94 -8.2733 2.00000
95 -8.2431 2.00000
96 -8.1949 2.00000
97 -8.1797 2.00000
98 -8.0840 2.00000
99 -7.9771 2.00000
100 -7.9075 2.00000
101 -7.8813 2.00000
102 -7.8539 2.00000
103 -7.8407 2.00000
104 -7.8045 2.00000
105 -7.7692 2.00000
106 -7.7458 2.00000
107 -7.6680 2.00000
108 -7.6677 2.00000
109 -7.6393 2.00000
110 -7.5917 2.00000
111 -7.4782 2.00000
112 -7.4742 2.00000
113 -7.4225 2.00000
114 -7.4136 2.00000
115 -7.3217 2.00000
116 -7.1788 2.00000
117 -7.0407 2.00000
118 -6.8995 2.00000
119 -6.8782 2.00000
120 -6.7222 2.00000
121 -6.6512 2.00000
122 -6.6440 2.00000
123 -6.6209 2.00000
124 -6.5665 2.00000
125 -6.4123 2.00000
126 -6.3139 2.00000
127 -6.1822 2.00000
128 -6.1816 2.00000
129 -6.1510 2.00000
130 -6.1042 2.00000
131 -5.9681 2.00000
132 -5.9109 2.00000
133 -5.4186 2.00000
134 -5.3556 2.00000
135 -5.2619 2.00000
136 -5.1836 2.00000
137 -5.1708 2.00000
138 -5.0879 2.00000
139 -4.9642 2.00000
140 -4.7386 2.00000
141 -4.6540 2.00000
142 -4.6067 2.00000
143 -4.4824 2.00000
144 -4.4526 2.00000
145 -4.3234 2.00000
146 -4.3224 2.00000
147 -4.1384 2.00000
148 -4.1371 2.00000
149 -4.1078 2.00000
150 -4.0594 2.00000
151 -3.9824 2.00000
152 -3.9775 2.00000
153 -3.6667 2.00000
154 -3.5812 2.00000
155 -2.6667 2.00000
156 -2.6414 2.00000
157 -2.5604 2.00000
158 -2.4520 2.00000
159 -2.3203 2.00000
160 -2.3075 2.00000
161 -1.2959 0.00000
162 -0.0184 0.00000
163 0.1851 0.00000
164 0.6192 0.00000
165 1.1826 0.00000
166 1.3963 0.00000
167 1.8460 0.00000
168 1.9428 0.00000
169 2.0642 0.00000
170 2.1230 0.00000
171 2.1879 0.00000
172 2.3961 0.00000
173 2.5601 0.00000
174 2.5751 0.00000
175 2.7442 0.00000
176 2.8974 0.00000
177 2.9729 0.00000
178 3.0090 0.00000
179 3.0253 0.00000
180 3.1228 0.00000
181 3.1512 0.00000
182 3.2778 0.00000
183 3.3787 0.00000
184 3.4333 0.00000
185 3.5097 0.00000
186 3.6114 0.00000
187 3.7367 0.00000
188 3.7828 0.00000
189 3.8143 0.00000
190 3.8411 0.00000
191 3.9962 0.00000
192 4.0847 0.00000
193 4.1434 0.00000
194 4.1708 0.00000
195 4.2695 0.00000
196 4.2868 0.00000
197 4.2895 0.00000
198 4.5103 0.00000
199 4.5200 0.00000
200 4.6569 0.00000
201 4.8518 0.00000
202 5.0848 0.00000
203 5.1140 0.00000
204 5.1412 0.00000
205 5.1744 0.00000
206 5.2313 0.00000
207 5.2980 0.00000
208 5.3077 0.00000
209 5.4274 0.00000
210 5.4721 0.00000
211 5.4912 0.00000
212 5.5214 0.00000
213 5.5581 0.00000
214 5.6184 0.00000
215 5.6746 0.00000
216 5.6907 0.00000
217 5.7435 0.00000
218 5.7809 0.00000
219 5.8387 0.00000
220 5.8634 0.00000
221 5.8815 0.00000
222 5.9405 0.00000
223 6.0453 0.00000
224 6.0826 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4495 2.00000
2 -28.4403 2.00000
3 -26.1592 2.00000
4 -26.1524 2.00000
5 -25.6158 2.00000
6 -25.5698 2.00000
7 -25.4197 2.00000
8 -25.3816 2.00000
9 -25.3118 2.00000
10 -25.1937 2.00000
11 -25.0013 2.00000
12 -24.9792 2.00000
13 -24.8491 2.00000
14 -24.8368 2.00000
15 -24.5867 2.00000
16 -24.5754 2.00000
17 -24.3721 2.00000
18 -24.3555 2.00000
19 -24.1293 2.00000
20 -24.1002 2.00000
21 -24.0365 2.00000
22 -23.9627 2.00000
23 -23.2437 2.00000
24 -23.2302 2.00000
25 -23.1369 2.00000
26 -23.1353 2.00000
27 -22.2460 2.00000
28 -22.2412 2.00000
29 -21.9311 2.00000
30 -21.9289 2.00000
31 -21.5584 2.00000
32 -21.4680 2.00000
33 -21.4185 2.00000
34 -21.3593 2.00000
35 -20.7333 2.00000
36 -20.6478 2.00000
37 -20.5994 2.00000
38 -20.5540 2.00000
39 -20.4038 2.00000
40 -20.3828 2.00000
41 -14.7163 2.00000
42 -14.5478 2.00000
43 -13.9665 2.00000
44 -13.9478 2.00000
45 -13.7746 2.00000
46 -13.7102 2.00000
47 -13.2759 2.00000
48 -13.1764 2.00000
49 -13.0028 2.00000
50 -12.9885 2.00000
51 -12.7219 2.00000
52 -12.6955 2.00000
53 -12.4789 2.00000
54 -12.4191 2.00000
55 -11.8528 2.00000
56 -11.8349 2.00000
57 -11.5124 2.00000
58 -11.4425 2.00000
59 -11.4415 2.00000
60 -11.1882 2.00000
61 -11.1324 2.00000
62 -11.1115 2.00000
63 -11.0259 2.00000
64 -10.9570 2.00000
65 -10.8352 2.00000
66 -10.8280 2.00000
67 -10.6998 2.00000
68 -10.5762 2.00000
69 -10.4265 2.00000
70 -10.4018 2.00000
71 -10.2041 2.00000
72 -10.1570 2.00000
73 -10.1559 2.00000
74 -10.1244 2.00000
75 -10.0163 2.00000
76 -9.9867 2.00000
77 -9.9714 2.00000
78 -9.8815 2.00000
79 -9.7476 2.00000
80 -9.6647 2.00000
81 -9.6232 2.00000
82 -9.5151 2.00000
83 -9.3844 2.00000
84 -9.3686 2.00000
85 -9.0100 2.00000
86 -8.9504 2.00000
87 -8.7362 2.00000
88 -8.6109 2.00000
89 -8.5160 2.00000
90 -8.4774 2.00000
91 -8.3592 2.00000
92 -8.2948 2.00000
93 -8.2537 2.00000
94 -8.2230 2.00000
95 -8.1933 2.00000
96 -8.1866 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288556
Edisp (eV): -5.40818
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81168.29524 81630.66841-88244.29737 -441.45827 246.51107 482.20939
Hartree 85948.18917 86286.17144-80428.82817 -271.95301 111.15479 273.16183
E(xc) -1471.34761 -1470.61136 -1473.98638 -0.71885 0.67514 1.51846
Local ************************164312.37551 689.90521 -318.67138 -716.64871
n-local -842.31410 -835.54088 -858.75710 -2.74796 -2.78241 1.58407
augment 208.05854 208.14438 219.66041 1.40777 -2.63181 -2.31830
Kinetic 6084.32003 6074.24564 6264.14202 23.31031 -33.84816 -39.97681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84198 -6.80107 -5.99570 0.14367 -0.10995 0.04331
-------------------------------------------------------------------------------------
Total 5.60518 3.31008 -2.94813 -2.11114 0.29729 -0.42677
in kB 4.83840 2.85727 -2.54483 -1.82234 0.25662 -0.36839
external pressure = 1.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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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-----------------------------------------------------------------------------------------------
-.179E+02 0.234E+02 0.177E+03 -.853E-13 0.483E-12 -.388E-12 0.179E+02 -.234E+02 -.177E+03 -.675E-02 -.546E-02 -.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09397 9.72914 15.14363 -0.014297 0.014267 0.021016
3.48873 4.77884 15.14363 -0.014297 0.014267 0.021016
6.83120 9.16887 21.20718 -0.038835 -0.011523 -0.001336
3.22596 4.21858 21.20718 -0.038835 -0.011523 -0.001336
3.19008 8.19816 19.00707 -0.130397 -0.101388 0.039633
4.02299 1.37436 12.83877 0.029790 -0.144669 -0.006017
6.79532 3.24786 19.00707 -0.130397 -0.101388 0.039633
0.41775 6.32465 12.83877 0.029790 -0.144669 -0.006017
0.82731 2.45073 18.83131 0.022088 -0.021733 0.003304
6.53638 7.07915 12.21694 -0.028947 0.025281 0.011140
4.43255 7.40103 18.83131 0.022088 -0.021733 0.003304
2.93114 2.12885 12.21694 -0.028947 0.025281 0.011140
3.19948 8.69518 20.50064 0.003050 -0.005326 0.014316
4.28358 0.07347 12.21518 0.005501 0.039373 0.043315
6.80472 3.74489 20.50064 0.003050 -0.005326 0.014316
0.67834 5.02377 12.21518 0.005501 0.039373 0.043315
3.13649 9.38563 18.18728 -0.003432 0.083873 -0.055331
3.62751 1.08042 14.31475 0.022113 0.001843 0.002171
6.74172 4.43533 18.18728 -0.003432 0.083873 -0.055331
0.02227 6.03071 14.31475 0.022113 0.001843 0.002171
2.01388 7.30693 18.84804 0.088918 0.035336 -0.016267
5.26811 2.21851 12.88271 0.050942 0.028840 0.016231
5.61911 2.35664 18.84804 0.088918 0.035336 -0.016267
1.66288 7.16880 12.88271 0.050942 0.028840 0.016231
1.17616 0.61278 16.62126 -0.002155 -0.030042 0.020252
5.65097 8.68673 14.04674 -0.006207 -0.040964 -0.077585
4.78139 5.56307 16.62126 -0.002155 -0.030042 0.020252
2.04574 3.73643 14.04674 -0.006207 -0.040964 -0.077585
1.84971 4.97442 16.51228 -0.011558 0.031004 -0.013283
4.96024 4.67817 13.82954 0.004652 0.010804 0.036958
5.45494 0.02412 16.51228 -0.011558 0.031004 -0.013283
1.35501 9.62847 13.82954 0.004652 0.010804 0.036958
0.63287 7.84389 15.98135 0.010701 0.056100 0.053228
6.86101 1.92334 14.81404 -0.023381 0.007617 -0.037242
4.23810 2.89359 15.98135 0.010701 0.056100 0.053228
3.25578 6.87364 14.81404 -0.023381 0.007617 -0.037242
1.18531 0.59350 20.69550 -0.049612 0.012969 0.053008
1.10375 7.84766 21.96094 0.009965 0.022242 -0.006334
4.79054 5.54380 20.69550 -0.049612 0.012969 0.053008
4.70898 2.89736 21.96094 0.009965 0.022242 -0.006334
1.63330 5.51007 20.64835 -0.027473 0.015239 -0.067260
1.72168 2.97202 21.98779 0.033293 0.010085 0.004100
5.23853 0.55977 20.64835 -0.027473 0.015239 -0.067260
5.32692 7.92231 21.98779 0.033293 0.010085 0.004100
3.14016 5.24194 23.09637 0.029062 -0.010513 -0.012549
3.24239 3.41202 19.36954 -0.065893 0.020889 0.011871
6.74540 0.29165 23.09637 0.029062 -0.010513 -0.012549
6.84763 8.36232 19.36954 -0.065893 0.020889 0.011871
1.01698 1.43356 17.11631 0.006227 0.026131 -0.010471
6.03361 8.02080 13.36851 -0.008700 0.026736 0.048722
4.62222 6.38385 17.11631 0.006227 0.026131 -0.010471
2.42838 3.07051 13.36851 -0.008700 0.026736 0.048722
1.89139 0.13392 17.08593 -0.020748 0.018730 0.004221
5.08938 9.23143 13.39547 0.006131 -0.012012 -0.001138
5.49662 5.08421 17.08593 -0.020748 0.018730 0.004221
1.48415 4.28114 13.39547 0.006131 -0.012012 -0.001138
1.12320 4.66706 15.92954 -0.018756 0.042229 -0.070791
5.81242 5.17308 13.98214 -0.008511 -0.029556 -0.011271
4.72844 9.61736 15.92954 -0.018756 0.042229 -0.070791
2.20718 0.22278 13.98214 -0.008511 -0.029556 -0.011271
1.61874 5.91413 16.66763 0.003275 -0.005830 0.009958
5.12698 3.87377 13.26850 -0.000564 0.008578 -0.004074
5.22398 0.96383 16.66763 0.003275 -0.005830 0.009958
1.52175 8.82407 13.26850 -0.000564 0.008578 -0.004074
1.57089 7.91041 15.69266 -0.000247 -0.018865 -0.009297
6.24597 2.02191 13.98163 0.012653 0.012402 0.022855
5.17612 2.96012 15.69266 -0.000247 -0.018865 -0.009297
2.64074 6.97220 13.98163 0.012653 0.012402 0.022855
0.28311 7.13188 15.31062 -0.013428 -0.082352 -0.046944
0.48596 2.37983 14.55952 0.008222 -0.001356 -0.003148
3.88835 2.18159 15.31062 -0.013428 -0.082352 -0.046944
4.09120 7.33013 14.55952 0.008222 -0.001356 -0.003148
1.03681 1.19657 19.90215 0.012709 0.013128 -0.043558
1.04302 6.93780 21.56492 0.005903 -0.012755 -0.019389
4.64205 6.14686 19.90215 0.012709 0.013128 -0.043558
4.64826 1.98750 21.56492 0.005903 -0.012755 -0.019389
1.99358 0.04878 20.49114 0.013430 0.000032 0.000826
1.94406 8.17236 21.52600 0.019091 -0.026144 0.006848
5.59882 4.99908 20.49114 0.013430 0.000032 0.000826
5.54929 3.22207 21.52600 0.019091 -0.026144 0.006848
0.81971 4.96667 20.45327 0.063181 0.016815 0.041382
0.87768 3.24754 21.53524 -0.036652 -0.001386 -0.008318
4.42494 0.01638 20.45327 0.063181 0.016815 0.041382
4.48292 8.19784 21.53524 -0.036652 -0.001386 -0.008318
1.79948 6.09324 19.82909 0.009398 -0.009060 0.066039
1.75281 2.01409 21.74496 -0.003918 -0.038526 -0.010221
5.40472 1.14294 19.82909 0.009398 -0.009060 0.066039
5.35805 6.96439 21.74496 -0.003918 -0.038526 -0.010221
2.62730 6.07068 23.08339 -0.031918 0.055270 0.007137
2.42231 3.21042 18.85884 0.051538 0.012645 0.031917
6.23253 1.12039 23.08339 -0.031918 0.055270 0.007137
6.02755 8.16072 18.85884 0.051538 0.012645 0.031917
6.35902 9.64763 23.80410 0.004578 -0.033547 -0.010531
0.42354 8.04957 18.86170 0.019222 -0.010911 -0.028093
2.75378 4.69733 23.80410 0.004578 -0.033547 -0.010531
4.02878 3.09927 18.86170 0.019222 -0.010911 -0.028093
-----------------------------------------------------------------------------------
total drift: -0.003011 -0.001440 0.004727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1043143290 eV
energy without entropy= -505.1043143290 energy(sigma->0) = -505.10431433
d Force = 0.9561290E-03[ 0.672E-05, 0.191E-02] d Energy = 0.9429167E-03 0.132E-04
d Force =-0.9896679E+01[-0.989E+01,-0.990E+01] d Ewald =-0.9896680E+01 0.290E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1212336E-02 (-0.1778316E-01)
number of electron 320.0000002 magnetization
augmentation part 24.2945756 magnetization
free energy = -0.499697346821E+03 energy without entropy= -0.499697346821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3605720E-03 (-0.4170897E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2946527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
1.0088
free energy = -0.499697707393E+03 energy without entropy= -0.499697707393E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2699062E-04 (-0.1044028E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2946866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
1.0935 1.5735
free energy = -0.499697680403E+03 energy without entropy= -0.499697680403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2198074E-05 (-0.5322150E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2946866 magnetization
free energy = -0.499697678204E+03 energy without entropy= -0.499697678204E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5752 2 -41.5752 3 -44.5733 4 -44.5733 5 -99.9952
6 -96.3822 7 -99.9952 8 -96.3822 9 -79.7592 10 -75.9028
11 -79.7592 12 -75.9028 13 -80.1009 14 -75.8685 15 -80.1009
16 -75.8685 17 -79.3382 18 -76.3317 19 -79.3382 20 -76.3317
21 -79.6792 22 -76.2478 23 -79.6792 24 -76.2478 25 -78.4217
26 -76.8654 27 -78.4217 28 -76.8654 29 -78.4731 30 -76.7708
31 -78.4731 32 -76.7708 33 -77.5649 34 -77.3434 35 -77.5649
36 -77.3434 37 -80.6882 38 -80.6256 39 -80.6882 40 -80.6256
41 -80.6234 42 -80.5433 43 -80.6234 44 -80.5433 45 -81.4449
46 -79.8114 47 -81.4449 48 -79.8114 49 -42.4082 50 -39.6895
51 -42.4082 52 -39.6895 53 -42.1676 54 -39.7859 55 -42.1676
56 -39.7859 57 -42.0638 58 -40.0806 59 -42.0638 60 -40.0806
61 -42.1859 62 -40.0450 63 -42.1859 64 -40.0450 65 -41.5020
66 -39.8473 67 -41.5020 68 -39.8473 69 -40.1026 70 -41.0248
71 -40.1026 72 -41.0248 73 -43.6530 74 -44.1001 75 -43.6529
76 -44.1001 77 -44.0632 78 -43.9927 79 -44.0632 80 -43.9927
81 -44.0144 82 -43.9724 83 -44.0144 84 -43.9724 85 -43.3926
86 -44.0710 87 -43.3926 88 -44.0710 89 -45.2394 90 -43.1925
91 -45.2394 92 -43.1925 93 -45.2754 94 -43.1475 95 -45.2754
96 -43.1475
E-fermi : -2.0179 XC(G=0): -4.2111 alpha+bet : -3.1374
Fermi energy: -2.0178935083
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.4360 2.00000
3 -26.1640 2.00000
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5 -25.6319 2.00000
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43 -13.9731 2.00000
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46 -13.6622 2.00000
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55 -11.9182 2.00000
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60 -11.1646 2.00000
61 -11.1237 2.00000
62 -11.1231 2.00000
63 -11.0711 2.00000
64 -10.9106 2.00000
65 -10.8535 2.00000
66 -10.8270 2.00000
67 -10.6707 2.00000
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95 -8.2432 2.00000
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99 -7.9767 2.00000
100 -7.9073 2.00000
101 -7.8805 2.00000
102 -7.8527 2.00000
103 -7.8399 2.00000
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131 -5.9673 2.00000
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133 -5.4184 2.00000
134 -5.3552 2.00000
135 -5.2620 2.00000
136 -5.1846 2.00000
137 -5.1705 2.00000
138 -5.0886 2.00000
139 -4.9636 2.00000
140 -4.7377 2.00000
141 -4.6536 2.00000
142 -4.6070 2.00000
143 -4.4820 2.00000
144 -4.4524 2.00000
145 -4.3230 2.00000
146 -4.3216 2.00000
147 -4.1381 2.00000
148 -4.1377 2.00000
149 -4.1083 2.00000
150 -4.0589 2.00000
151 -3.9817 2.00000
152 -3.9781 2.00000
153 -3.6675 2.00000
154 -3.5818 2.00000
155 -2.6665 2.00000
156 -2.6411 2.00000
157 -2.5616 2.00000
158 -2.4531 2.00000
159 -2.3206 2.00000
160 -2.3077 2.00000
161 -1.2953 0.00000
162 -0.0174 0.00000
163 0.1862 0.00000
164 0.6197 0.00000
165 1.1827 0.00000
166 1.3987 0.00000
167 1.8461 0.00000
168 1.9451 0.00000
169 2.0657 0.00000
170 2.1231 0.00000
171 2.1885 0.00000
172 2.3991 0.00000
173 2.5591 0.00000
174 2.5760 0.00000
175 2.7449 0.00000
176 2.8949 0.00000
177 2.9719 0.00000
178 3.0081 0.00000
179 3.0256 0.00000
180 3.1198 0.00000
181 3.1511 0.00000
182 3.2761 0.00000
183 3.3796 0.00000
184 3.4360 0.00000
185 3.5104 0.00000
186 3.6144 0.00000
187 3.7373 0.00000
188 3.7824 0.00000
189 3.8183 0.00000
190 3.8442 0.00000
191 3.9945 0.00000
192 4.0856 0.00000
193 4.1451 0.00000
194 4.1718 0.00000
195 4.2717 0.00000
196 4.2882 0.00000
197 4.2917 0.00000
198 4.5112 0.00000
199 4.5214 0.00000
200 4.6577 0.00000
201 4.8535 0.00000
202 5.0821 0.00000
203 5.1166 0.00000
204 5.1425 0.00000
205 5.1783 0.00000
206 5.2335 0.00000
207 5.3006 0.00000
208 5.3091 0.00000
209 5.4283 0.00000
210 5.4748 0.00000
211 5.4919 0.00000
212 5.5218 0.00000
213 5.5592 0.00000
214 5.6189 0.00000
215 5.6753 0.00000
216 5.6924 0.00000
217 5.7446 0.00000
218 5.7812 0.00000
219 5.8383 0.00000
220 5.8641 0.00000
221 5.8813 0.00000
222 5.9417 0.00000
223 6.0463 0.00000
224 6.0852 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4477 2.00000
2 -28.4385 2.00000
3 -26.1599 2.00000
4 -26.1531 2.00000
5 -25.6143 2.00000
6 -25.5683 2.00000
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14 -24.8375 2.00000
15 -24.5880 2.00000
16 -24.5766 2.00000
17 -24.3700 2.00000
18 -24.3536 2.00000
19 -24.1299 2.00000
20 -24.1023 2.00000
21 -24.0341 2.00000
22 -23.9618 2.00000
23 -23.2442 2.00000
24 -23.2307 2.00000
25 -23.1371 2.00000
26 -23.1355 2.00000
27 -22.2469 2.00000
28 -22.2421 2.00000
29 -21.9289 2.00000
30 -21.9267 2.00000
31 -21.5588 2.00000
32 -21.4684 2.00000
33 -21.4195 2.00000
34 -21.3603 2.00000
35 -20.7331 2.00000
36 -20.6470 2.00000
37 -20.5977 2.00000
38 -20.5528 2.00000
39 -20.4076 2.00000
40 -20.3867 2.00000
41 -14.7159 2.00000
42 -14.5475 2.00000
43 -13.9655 2.00000
44 -13.9468 2.00000
45 -13.7738 2.00000
46 -13.7090 2.00000
47 -13.2748 2.00000
48 -13.1751 2.00000
49 -13.0021 2.00000
50 -12.9879 2.00000
51 -12.7205 2.00000
52 -12.6946 2.00000
53 -12.4778 2.00000
54 -12.4181 2.00000
55 -11.8524 2.00000
56 -11.8341 2.00000
57 -11.5125 2.00000
58 -11.4426 2.00000
59 -11.4419 2.00000
60 -11.1880 2.00000
61 -11.1327 2.00000
62 -11.1120 2.00000
63 -11.0268 2.00000
64 -10.9578 2.00000
65 -10.8351 2.00000
66 -10.8276 2.00000
67 -10.7002 2.00000
68 -10.5766 2.00000
69 -10.4266 2.00000
70 -10.4020 2.00000
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100 -7.9747 2.00000
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160 -2.3153 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288566
Edisp (eV): -5.40839
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81174.12583 81636.04193-88250.05828 -442.07880 246.73933 482.44188
Hartree 85953.81551 86291.77352-80434.55091 -272.54587 111.12941 273.44910
E(xc) -1471.34895 -1470.61323 -1473.98766 -0.71956 0.67477 1.51905
Local ************************164323.86880 691.17377 -318.80750 -717.17980
n-local -842.32879 -835.53882 -858.75336 -2.74993 -2.76264 1.57165
augment 208.05745 208.14589 219.66065 1.40767 -2.63244 -2.31927
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84232 -6.80156 -5.99427 0.14320 -0.11042 0.04361
-------------------------------------------------------------------------------------
Total 5.68758 3.24648 -2.95382 -2.06089 0.35182 -0.42451
in kB 4.90953 2.80237 -2.54974 -1.77896 0.30369 -0.36644
external pressure = 1.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.165E+02 -.636E+02 0.330E+01 -.184E+02 0.714E+02 -.185E+01 0.183E+01 -.788E+01 -.142E+01 -.580E-03 0.908E-03 0.403E-03
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0.165E+02 -.636E+02 0.330E+01 -.184E+02 0.714E+02 -.185E+01 0.183E+01 -.788E+01 -.142E+01 -.580E-03 0.908E-03 0.403E-03
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0.267E+01 -.537E+01 0.156E+03 -.607E+01 0.589E+01 -.161E+03 0.342E+01 -.511E+00 0.462E+01 -.259E-04 -.161E-03 -.612E-04
0.272E+02 0.261E+02 0.780E+02 -.294E+02 -.302E+02 -.817E+02 0.216E+01 0.401E+01 0.368E+01 -.127E-03 -.457E-03 -.642E-04
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0.272E+02 0.261E+02 0.780E+02 -.294E+02 -.302E+02 -.817E+02 0.216E+01 0.401E+01 0.368E+01 -.127E-03 -.456E-03 -.646E-04
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0.395E+02 -.701E+02 -.191E+03 -.438E+02 0.773E+02 0.191E+03 0.426E+01 -.722E+01 0.241E+00 -.419E-04 0.138E-03 0.216E-04
0.391E+02 0.107E+02 -.361E+01 -.457E+02 -.122E+02 -.468E+00 0.664E+01 0.156E+01 0.407E+01 0.454E-03 -.384E-04 0.144E-03
0.395E+02 -.701E+02 -.191E+03 -.438E+02 0.773E+02 0.191E+03 0.426E+01 -.722E+01 0.241E+00 -.420E-04 0.139E-03 0.217E-04
0.391E+02 0.107E+02 -.361E+01 -.457E+02 -.122E+02 -.468E+00 0.664E+01 0.156E+01 0.407E+01 0.454E-03 -.385E-04 0.144E-03
0.312E+02 0.447E+02 -.248E+03 -.344E+02 -.496E+02 0.254E+03 0.317E+01 0.489E+01 -.612E+01 -.113E-03 0.441E-04 0.184E-03
-.336E+02 0.194E+02 -.585E+01 0.399E+02 -.219E+02 0.174E+01 -.634E+01 0.247E+01 0.406E+01 -.279E-03 -.102E-03 0.875E-04
0.312E+02 0.447E+02 -.248E+03 -.344E+02 -.496E+02 0.254E+03 0.317E+01 0.489E+01 -.612E+01 -.113E-03 0.442E-04 0.184E-03
-.336E+02 0.194E+02 -.585E+01 0.399E+02 -.219E+02 0.174E+01 -.634E+01 0.247E+01 0.406E+01 -.279E-03 -.101E-03 0.874E-04
-----------------------------------------------------------------------------------------------
-.181E+02 0.229E+02 0.177E+03 0.433E-12 0.547E-12 0.427E-11 0.181E+02 -.229E+02 -.177E+03 -.385E-02 -.936E-02 -.302E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09365 9.72893 15.14385 -0.013699 0.018066 0.019591
3.48841 4.77864 15.14385 -0.013699 0.018066 0.019591
6.83107 9.16881 21.20704 -0.036110 -0.010842 0.000722
3.22583 4.21851 21.20704 -0.036110 -0.010842 0.000722
3.18999 8.19834 19.00698 -0.122962 -0.078555 0.034172
4.02323 1.37316 12.83945 0.027119 -0.112000 -0.018060
6.79522 3.24804 19.00698 -0.122962 -0.078555 0.034172
0.41800 6.32345 12.83945 0.027119 -0.112000 -0.018060
0.82712 2.45096 18.83141 0.032635 -0.020106 0.001735
6.53629 7.07804 12.21749 -0.017767 0.015567 0.012757
4.43236 7.40125 18.83141 0.032635 -0.020106 0.001735
2.93105 2.12774 12.21749 -0.017767 0.015567 0.012757
3.19920 8.69478 20.50109 0.004098 -0.000582 0.002365
4.28443 0.07264 12.21585 0.001087 0.034130 0.037817
6.80443 3.74448 20.50109 0.004098 -0.000582 0.002365
0.67919 5.02293 12.21585 0.001087 0.034130 0.037817
3.13624 9.38621 18.18682 -0.000744 0.058468 -0.030578
3.62790 1.07989 14.31517 0.019943 -0.003181 0.009051
6.74148 4.43592 18.18682 -0.000744 0.058468 -0.030578
0.02267 6.03018 14.31517 0.019943 -0.003181 0.009051
2.01460 7.30670 18.84766 0.067861 0.030517 -0.016637
5.26804 2.21814 12.88299 0.046986 0.027501 0.014783
5.61984 2.35641 18.84766 0.067861 0.030517 -0.016637
1.66281 7.16843 12.88299 0.046986 0.027501 0.014783
1.17537 0.61268 16.62184 -0.002155 -0.028845 0.019128
5.65182 8.68603 14.04637 -0.010112 -0.033414 -0.070902
4.78061 5.56298 16.62184 -0.002155 -0.028845 0.019128
2.04658 3.73574 14.04637 -0.010112 -0.033414 -0.070902
1.84870 4.97465 16.51051 -0.006860 0.030219 -0.004914
4.96042 4.67826 13.83029 -0.002701 -0.005358 0.024846
5.45394 0.02435 16.51051 -0.006860 0.030219 -0.004914
1.35518 9.62856 13.83029 -0.002701 -0.005358 0.024846
0.63251 7.84411 15.98142 0.005870 0.053277 0.055404
6.86098 1.92402 14.81413 -0.015972 0.006543 -0.036046
4.23775 2.89381 15.98142 0.005870 0.053277 0.055404
3.25574 6.87432 14.81413 -0.015972 0.006543 -0.036046
1.18506 0.59358 20.69560 -0.046098 0.020659 0.039847
1.10345 7.84775 21.96061 0.015152 0.014771 -0.008897
4.79029 5.54388 20.69560 -0.046098 0.020659 0.039847
4.70868 2.89745 21.96061 0.015152 0.014771 -0.008897
1.63363 5.50986 20.64835 -0.026334 0.019439 -0.062234
1.72189 2.97219 21.98765 0.025790 0.003188 0.000438
5.23887 0.55956 20.64835 -0.026334 0.019439 -0.062234
5.32712 7.92249 21.98765 0.025790 0.003188 0.000438
3.14013 5.24160 23.09647 0.030724 -0.001485 -0.018670
3.24248 3.41245 19.36950 -0.053122 0.018434 0.011755
6.74537 0.29130 23.09647 0.030724 -0.001485 -0.018670
6.84772 8.36274 19.36950 -0.053122 0.018434 0.011755
1.01739 1.43432 17.11584 0.005638 0.025973 -0.011402
6.03453 8.02048 13.36809 -0.006877 0.020420 0.044794
4.62262 6.38462 17.11584 0.005638 0.025973 -0.011402
2.42930 3.07018 13.36809 -0.006877 0.020420 0.044794
1.89088 0.13409 17.08633 -0.019661 0.017754 0.004561
5.09020 9.23085 13.39522 0.006110 -0.012948 -0.000888
5.49611 5.08438 17.08633 -0.019661 0.017754 0.004561
1.48497 4.28055 13.39522 0.006110 -0.012948 -0.000888
1.12226 4.66933 15.92677 -0.022920 0.039996 -0.073852
5.81263 5.17259 13.98213 -0.000682 -0.022088 -0.006893
4.72750 9.61963 15.92677 -0.022920 0.039996 -0.073852
2.20739 0.22230 13.98213 -0.000682 -0.022088 -0.006893
1.61851 5.91415 16.66782 0.004189 -0.004321 0.010581
5.12684 3.87390 13.26871 -0.004029 0.014059 0.001207
5.22375 0.96385 16.66782 0.004189 -0.004321 0.010581
1.52161 8.82419 13.26871 -0.004029 0.014059 0.001207
1.57051 7.91084 15.69310 0.003892 -0.020258 -0.011799
6.24603 2.02273 13.98177 0.010494 0.009896 0.021822
5.17575 2.96055 15.69310 0.003892 -0.020258 -0.011799
2.64079 6.97303 13.98177 0.010494 0.009896 0.021822
0.28279 7.13176 15.31106 -0.010260 -0.079341 -0.046578
0.48616 2.38009 14.55924 0.005531 -0.003367 -0.001118
3.88802 2.18147 15.31106 -0.010260 -0.079341 -0.046578
4.09139 7.33039 14.55924 0.005531 -0.003367 -0.001118
1.03713 1.19680 19.90180 0.010851 0.007049 -0.032709
1.04281 6.93760 21.56478 0.006961 -0.004304 -0.015834
4.64236 6.14710 19.90180 0.010851 0.007049 -0.032709
4.64804 1.98731 21.56478 0.006961 -0.004304 -0.015834
1.99344 0.04896 20.49119 0.011759 -0.000943 0.003473
1.94443 8.17215 21.52630 0.012166 -0.027631 0.007453
5.59867 4.99926 20.49119 0.011759 -0.000943 0.003473
5.54966 3.22185 21.52630 0.012166 -0.027631 0.007453
0.81998 4.96672 20.45363 0.058636 0.014039 0.038969
0.87739 3.24762 21.53556 -0.030067 -0.003721 -0.006237
4.42521 0.01643 20.45363 0.058636 0.014039 0.038969
4.48262 8.19792 21.53556 -0.030067 -0.003721 -0.006237
1.79951 6.09352 19.82952 0.010497 -0.009597 0.062069
1.75285 2.01405 21.74489 -0.004643 -0.031325 -0.008750
5.40474 1.14322 19.82952 0.010497 -0.009597 0.062069
5.35808 6.96435 21.74489 -0.004643 -0.031325 -0.008750
2.62688 6.07014 23.08364 -0.030055 0.054752 0.005804
2.42261 3.21044 18.85914 0.040753 0.010808 0.026279
6.23212 1.11984 23.08364 -0.030055 0.054752 0.005804
6.02784 8.16073 18.85914 0.040753 0.010808 0.026279
6.35910 9.64742 23.80406 0.001384 -0.041388 -0.002833
0.42346 8.04991 18.86136 0.017703 -0.009924 -0.025592
2.75386 4.69713 23.80406 0.001384 -0.041388 -0.002833
4.02869 3.09961 18.86136 0.017703 -0.009924 -0.025592
-----------------------------------------------------------------------------------
total drift: -0.002749 0.004184 -0.001789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1060709618 eV
energy without entropy= -505.1060709618 energy(sigma->0) = -505.10607096
d Force = 0.1732280E-02[ 0.158E-02, 0.189E-02] d Energy = 0.1756633E-02-0.244E-04
d Force =-0.5443198E+01[-0.544E+01,-0.544E+01] d Ewald =-0.5443198E+01 0.780E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001757 1 .order -0.001732 -0.001885 -0.001579
(g-gl).g = 0.166E-01 g.g = 0.168E-01 gl.gl = 0.962E-02
g(Force) = 0.168E-01 g(Stress)= 0.000E+00 ortho = 0.183E-04
gamma = 1.72395
trial = 0.11208
opt step = 0.44830 (harmonic = 0.69075) maximal distance =0.00906393
next E = -505.110124 (d E = -0.00581)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2440528E-03 (-0.1602435E+00)
number of electron 320.0000002 magnetization
augmentation part 24.2945340 magnetization
free energy = -0.499697924455E+03 energy without entropy= -0.499697924455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3226752E-02 (-0.3761494E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2949434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
1.0031
free energy = -0.499701151207E+03 energy without entropy= -0.499701151207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2666740E-03 (-0.9966001E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2948725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
1.0938 1.5369
free energy = -0.499700884533E+03 energy without entropy= -0.499700884533E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3395746E-04 (-0.4638996E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2947956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.0998 1.1138 1.1138
free energy = -0.499700850576E+03 energy without entropy= -0.499700850576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1575521E-05 (-0.9785366E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2947956 magnetization
free energy = -0.499700852151E+03 energy without entropy= -0.499700852151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2382 92 -43.2057 93 -45.2822 94 -43.1521 95 -45.2822
96 -43.1521
E-fermi : -2.0168 XC(G=0): -4.2079 alpha+bet : -3.1374
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k-point 2 : 0.3333 0.0000 0.0000
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band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288538
Edisp (eV): -5.40902
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81191.59877 81652.14657-88267.32508 -443.94901 247.40110 483.14055
Hartree 85970.78051 86308.71451-80451.83203 -274.30555 111.04197 274.30300
E(xc) -1471.35257 -1470.61788 -1473.99046 -0.72145 0.67376 1.52067
Local ************************164358.44631 694.96177 -319.18374 -718.76340
n-local -842.36775 -835.53544 -858.74898 -2.75589 -2.70528 1.53693
augment 208.05447 208.14956 219.66011 1.40692 -2.63385 -2.32173
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84335 -6.80307 -5.99007 0.14182 -0.11176 0.04450
-------------------------------------------------------------------------------------
Total 5.95943 3.03119 -2.98255 -1.92141 0.51266 -0.40387
in kB 5.14420 2.61653 -2.57455 -1.65857 0.44253 -0.34862
external pressure = 1.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.355E+02 -.217E+02 0.108E+03 0.419E+02 0.255E+02 -.107E+03 -.630E+01 -.379E+01 -.117E+01 -.544E-03 -.264E-03 -.813E-03
0.163E+02 -.635E+02 0.276E+01 -.182E+02 0.714E+02 -.126E+01 0.181E+01 -.788E+01 -.147E+01 -.166E-03 -.128E-03 0.388E-03
-.130E+02 0.304E+02 0.193E+03 0.141E+02 -.365E+02 -.197E+03 -.113E+01 0.608E+01 0.436E+01 0.576E-04 -.362E-03 -.102E-02
0.163E+02 -.635E+02 0.276E+01 -.182E+02 0.714E+02 -.126E+01 0.181E+01 -.788E+01 -.147E+01 -.166E-03 -.127E-03 0.388E-03
-.130E+02 0.304E+02 0.193E+03 0.141E+02 -.365E+02 -.197E+03 -.113E+01 0.608E+01 0.436E+01 0.573E-04 -.360E-03 -.102E-02
-.722E+02 -.119E+02 0.656E+02 0.800E+02 0.125E+02 -.679E+02 -.770E+01 -.590E+00 0.231E+01 -.277E-03 0.204E-03 -.104E-03
0.265E+01 -.547E+01 0.156E+03 -.605E+01 0.600E+01 -.161E+03 0.342E+01 -.516E+00 0.463E+01 -.456E-03 0.186E-03 -.123E-02
-.722E+02 -.119E+02 0.656E+02 0.800E+02 0.125E+02 -.679E+02 -.770E+01 -.590E+00 0.231E+01 -.278E-03 0.204E-03 -.104E-03
0.265E+01 -.547E+01 0.156E+03 -.605E+01 0.600E+01 -.161E+03 0.342E+01 -.516E+00 0.463E+01 -.457E-03 0.185E-03 -.123E-02
0.273E+02 0.261E+02 0.779E+02 -.294E+02 -.303E+02 -.816E+02 0.216E+01 0.402E+01 0.368E+01 -.156E-04 0.530E-03 0.202E-03
-.590E+02 -.328E+02 0.115E+03 0.658E+02 0.366E+02 -.117E+03 -.680E+01 -.370E+01 0.200E+01 0.353E-04 -.130E-03 -.568E-03
0.273E+02 0.261E+02 0.779E+02 -.294E+02 -.303E+02 -.816E+02 0.216E+01 0.402E+01 0.368E+01 -.153E-04 0.530E-03 0.202E-03
-.590E+02 -.328E+02 0.115E+03 0.658E+02 0.366E+02 -.117E+03 -.680E+01 -.370E+01 0.200E+01 0.353E-04 -.130E-03 -.567E-03
0.185E+01 -.207E+02 -.459E+02 -.292E+01 0.249E+02 0.403E+02 0.108E+01 -.427E+01 0.557E+01 -.103E-04 0.146E-03 0.136E-03
0.193E+02 0.607E+02 -.142E+03 -.198E+02 -.677E+02 0.140E+03 0.526E+00 0.701E+01 0.294E+01 -.858E-04 -.386E-05 0.137E-04
0.185E+01 -.207E+02 -.459E+02 -.292E+01 0.249E+02 0.403E+02 0.108E+01 -.427E+01 0.557E+01 -.103E-04 0.145E-03 0.135E-03
0.193E+02 0.607E+02 -.142E+03 -.198E+02 -.677E+02 0.140E+03 0.526E+00 0.701E+01 0.294E+01 -.858E-04 -.287E-05 0.137E-04
-.483E+02 0.149E+02 -.108E+03 0.544E+02 -.191E+02 0.107E+03 -.612E+01 0.411E+01 0.145E+01 0.379E-04 0.630E-04 0.218E-03
-.483E+02 -.204E+02 -.150E+03 0.545E+02 0.228E+02 0.147E+03 -.622E+01 -.246E+01 0.307E+01 -.498E-04 -.648E-04 0.132E-03
-.483E+02 0.149E+02 -.108E+03 0.544E+02 -.191E+02 0.107E+03 -.612E+01 0.411E+01 0.145E+01 0.377E-04 0.632E-04 0.218E-03
-.483E+02 -.204E+02 -.150E+03 0.545E+02 0.228E+02 0.147E+03 -.622E+01 -.246E+01 0.307E+01 -.501E-04 -.644E-04 0.132E-03
0.482E+02 0.150E+02 -.105E+03 -.543E+02 -.191E+02 0.104E+03 0.612E+01 0.406E+01 0.137E+01 -.713E-04 0.501E-05 0.237E-03
0.501E+02 -.160E+02 -.148E+03 -.565E+02 0.181E+02 0.144E+03 0.638E+01 -.214E+01 0.330E+01 0.109E-03 0.168E-03 0.152E-03
0.482E+02 0.150E+02 -.105E+03 -.543E+02 -.191E+02 0.104E+03 0.612E+01 0.406E+01 0.137E+01 -.715E-04 0.456E-05 0.237E-03
0.501E+02 -.160E+02 -.148E+03 -.565E+02 0.181E+02 0.144E+03 0.638E+01 -.214E+01 0.330E+01 0.109E-03 0.167E-03 0.152E-03
-.267E+01 -.145E+02 -.425E+02 0.380E+01 0.183E+02 0.372E+02 -.114E+01 -.382E+01 0.537E+01 -.145E-04 0.212E-03 0.251E-04
-.145E+02 0.682E+02 -.159E+03 0.147E+02 -.758E+02 0.157E+03 -.278E+00 0.762E+01 0.182E+01 0.179E-03 0.144E-03 0.754E-04
-.267E+01 -.145E+02 -.425E+02 0.380E+01 0.183E+02 0.372E+02 -.114E+01 -.382E+01 0.537E+01 -.148E-04 0.212E-03 0.248E-04
-.145E+02 0.682E+02 -.159E+03 0.147E+02 -.758E+02 0.157E+03 -.278E+00 0.762E+01 0.182E+01 0.179E-03 0.143E-03 0.753E-04
0.396E+02 -.700E+02 -.191E+03 -.439E+02 0.773E+02 0.191E+03 0.427E+01 -.721E+01 0.237E+00 -.164E-03 0.143E-03 0.922E-04
0.392E+02 0.108E+02 -.365E+01 -.459E+02 -.124E+02 -.457E+00 0.666E+01 0.158E+01 0.408E+01 -.166E-04 -.117E-03 0.301E-03
0.396E+02 -.700E+02 -.191E+03 -.439E+02 0.773E+02 0.191E+03 0.427E+01 -.721E+01 0.237E+00 -.164E-03 0.143E-03 0.924E-04
0.392E+02 0.108E+02 -.365E+01 -.459E+02 -.124E+02 -.457E+00 0.666E+01 0.158E+01 0.408E+01 -.175E-04 -.117E-03 0.301E-03
0.312E+02 0.447E+02 -.248E+03 -.344E+02 -.497E+02 0.254E+03 0.318E+01 0.490E+01 -.613E+01 -.834E-04 -.173E-04 0.124E-03
-.336E+02 0.195E+02 -.579E+01 0.399E+02 -.219E+02 0.168E+01 -.633E+01 0.247E+01 0.406E+01 0.862E-04 -.197E-03 0.259E-03
0.312E+02 0.447E+02 -.248E+03 -.344E+02 -.497E+02 0.254E+03 0.318E+01 0.490E+01 -.613E+01 -.833E-04 -.171E-04 0.124E-03
-.336E+02 0.195E+02 -.579E+01 0.399E+02 -.219E+02 0.168E+01 -.633E+01 0.247E+01 0.406E+01 0.859E-04 -.196E-03 0.259E-03
-----------------------------------------------------------------------------------------------
-.186E+02 0.213E+02 0.177E+03 0.618E-12 0.210E-12 0.426E-11 0.186E+02 -.213E+02 -.177E+03 -.105E-01 0.100E-01 -.381E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09269 9.72833 15.14449 -0.011617 0.029866 0.015348
3.48746 4.77803 15.14449 -0.011617 0.029866 0.015348
6.83067 9.16863 21.20661 -0.027687 -0.008437 0.006354
3.22544 4.21833 21.20661 -0.027687 -0.008437 0.006354
3.18970 8.19888 19.00670 -0.098585 -0.011546 0.015975
4.02397 1.36956 12.84151 0.018761 -0.004838 -0.055558
6.79494 3.24858 19.00670 -0.098585 -0.011546 0.015975
0.41873 6.31985 12.84151 0.018761 -0.004838 -0.055558
0.82656 2.45164 18.83170 0.062821 -0.013048 -0.002775
6.53602 7.07472 12.21915 0.016041 -0.026391 0.025493
4.43179 7.40194 18.83170 0.062821 -0.013048 -0.002775
2.93078 2.12442 12.21915 0.016041 -0.026391 0.025493
3.19834 8.69357 20.50246 0.005956 0.012861 -0.030649
4.28697 0.07014 12.21786 -0.003033 0.007054 0.026767
6.80358 3.74327 20.50246 0.005956 0.012861 -0.030649
0.68173 5.02043 12.21786 -0.003033 0.007054 0.026767
3.13550 9.38797 18.18546 0.005771 -0.009303 0.037022
3.62908 1.07829 14.31642 0.017131 -0.025270 0.036818
6.74074 4.43768 18.18546 0.005771 -0.009303 0.037022
0.02384 6.02858 14.31642 0.017131 -0.025270 0.036818
2.01678 7.30602 18.84650 0.012174 0.017540 -0.019552
5.26784 2.21701 12.88385 0.030988 0.013995 0.014773
5.62201 2.35572 18.84650 0.012174 0.017540 -0.019552
1.66261 7.16731 12.88385 0.030988 0.013995 0.014773
1.17302 0.61239 16.62360 -0.007678 -0.026828 0.020184
5.65435 8.68395 14.04526 -0.016740 -0.013721 -0.052605
4.77825 5.56268 16.62360 -0.007678 -0.026828 0.020184
2.04912 3.73366 14.04526 -0.016740 -0.013721 -0.052605
1.84569 4.97534 16.50519 0.000394 0.031266 0.007897
4.96095 4.67853 13.83252 -0.022575 -0.053125 -0.005799
5.45092 0.02505 16.50519 0.000394 0.031266 0.007897
1.35572 9.62883 13.83252 -0.022575 -0.053125 -0.005799
0.63143 7.84477 15.98162 -0.014168 0.047785 0.063488
6.86087 1.92606 14.81439 0.005164 0.009654 -0.032379
4.23667 2.89447 15.98162 -0.014168 0.047785 0.063488
3.25564 6.87635 14.81439 0.005164 0.009654 -0.032379
1.18431 0.59382 20.69591 -0.036160 0.043935 0.001392
1.10254 7.84801 21.95960 0.030049 -0.006999 -0.019114
4.78955 5.54412 20.69591 -0.036160 0.043935 0.001392
4.70777 2.89772 21.95960 0.030049 -0.006999 -0.019114
1.63465 5.50923 20.64832 -0.023014 0.031257 -0.049261
1.72251 2.97270 21.98724 0.004796 -0.015883 -0.010727
5.23988 0.55894 20.64832 -0.023014 0.031257 -0.049261
5.32775 7.92300 21.98724 0.004796 -0.015883 -0.010727
3.14006 5.24056 23.09674 0.034909 0.025356 -0.037209
3.24274 3.41372 19.36939 -0.015726 0.013778 0.010648
6.74529 0.29026 23.09674 0.034909 0.025356 -0.037209
6.84797 8.36401 19.36939 -0.015726 0.013778 0.010648
1.01860 1.43662 17.11442 0.003499 0.025246 -0.014706
6.03730 8.01950 13.36686 -0.000712 0.000945 0.032269
4.62384 6.38691 17.11442 0.003499 0.025246 -0.014706
2.43207 3.06921 13.36686 -0.000712 0.000945 0.032269
1.88936 0.13459 17.08753 -0.016752 0.015209 0.005681
5.09265 9.22909 13.39444 0.006902 -0.016259 -0.000897
5.49459 5.08488 17.08753 -0.016752 0.015209 0.005681
1.48741 4.27879 13.39444 0.006902 -0.016259 -0.000897
1.11944 4.67613 15.91846 -0.035938 0.034357 -0.083727
5.81326 5.17115 13.98212 0.021837 0.000179 0.006268
4.72467 9.62642 15.91846 -0.035938 0.034357 -0.083727
2.20802 0.22085 13.98212 0.021837 0.000179 0.006268
1.61781 5.91420 16.66837 0.006454 0.000633 0.011119
5.12643 3.87426 13.26934 -0.014403 0.030452 0.017287
5.22305 0.96391 16.66837 0.006454 0.000633 0.011119
1.52120 8.82456 13.26934 -0.014403 0.030452 0.017287
1.56939 7.91213 15.69440 0.016325 -0.023885 -0.019731
6.24618 2.02519 13.98220 0.003996 0.003086 0.018285
5.17462 2.96184 15.69440 0.016325 -0.023885 -0.019731
2.64095 6.97549 13.98220 0.003996 0.003086 0.018285
0.28181 7.13139 15.31238 -0.000667 -0.069107 -0.044723
0.48674 2.38087 14.55841 -0.002803 -0.008759 0.004922
3.88705 2.18109 15.31238 -0.000667 -0.069107 -0.044723
4.09197 7.33117 14.55841 -0.002803 -0.008759 0.004922
1.03808 1.19751 19.90075 0.005096 -0.010464 -0.000922
1.04216 6.93701 21.56433 0.009886 0.021568 -0.005438
4.64332 6.14780 19.90075 0.005096 -0.010464 -0.000922
4.64740 1.98671 21.56433 0.009886 0.021568 -0.005438
1.99299 0.04951 20.49136 0.006772 -0.003609 0.011061
1.94553 8.17150 21.52718 -0.008484 -0.031530 0.008601
5.59823 4.99980 20.49136 0.006772 -0.003609 0.011061
5.55077 3.22121 21.52718 -0.008484 -0.031530 0.008601
0.82080 4.96688 20.45473 0.045381 0.006083 0.031395
0.87649 3.24785 21.53654 -0.010500 -0.010384 -0.000616
4.42603 0.01658 20.45473 0.045381 0.006083 0.031395
4.48173 8.19815 21.53654 -0.010500 -0.010384 -0.000616
1.79958 6.09437 19.83081 0.013988 -0.011085 0.049950
1.75295 2.01393 21.74467 -0.006797 -0.009693 -0.004912
5.40481 1.14407 19.83081 0.013988 -0.011085 0.049950
5.35818 6.96422 21.74467 -0.006797 -0.009693 -0.004912
2.62565 6.06851 23.08438 -0.024349 0.053416 0.001634
2.42350 3.21047 18.86006 0.008373 0.005684 0.009099
6.23089 1.11822 23.08438 -0.024349 0.053416 0.001634
6.02874 8.16076 18.86006 0.008373 0.005684 0.009099
6.35933 9.64681 23.80394 -0.008109 -0.064894 0.020074
0.42320 8.05093 18.86033 0.013032 -0.006147 -0.018504
2.75410 4.69651 23.80394 -0.008109 -0.064894 0.020074
4.02844 3.10064 18.86033 0.013032 -0.006147 -0.018504
-----------------------------------------------------------------------------------
total drift: -0.005622 -0.011252 0.009549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1098694097 eV
energy without entropy= -505.1098694097 energy(sigma->0) = -505.10986941
d Force = 0.3732875E-02[ 0.273E-02, 0.474E-02] d Energy = 0.3798448E-02-0.656E-04
d Force =-0.1631082E+02[-0.163E+02,-0.163E+02] d Ewald =-0.1631081E+02-0.433E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1179177E-01 (-0.6398115E+00)
number of electron 320.0000006 magnetization
augmentation part 24.2943261 magnetization
free energy = -0.499689058806E+03 energy without entropy= -0.499689058806E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1280321E-01 (-0.1487377E-01)
number of electron 320.0000007 magnetization
augmentation part 24.2956771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
1.0057
free energy = -0.499701862014E+03 energy without entropy= -0.499701862014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1022417E-02 (-0.3758904E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2950291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
1.1040 1.5457
free energy = -0.499700839598E+03 energy without entropy= -0.499700839598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1412311E-03 (-0.1910193E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2948221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.0508 1.1223 1.1223
free energy = -0.499700698366E+03 energy without entropy= -0.499700698366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1441862E-05 (-0.4427208E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2948628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.4304 1.1093 1.1093 0.8107
free energy = -0.499700696925E+03 energy without entropy= -0.499700696925E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3606998E-05 (-0.6492122E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2948628 magnetization
free energy = -0.499700700532E+03 energy without entropy= -0.499700700532E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5664 2 -41.5664 3 -44.5578 4 -44.5578 5 -99.9940
6 -96.3893 7 -99.9940 8 -96.3893 9 -79.7525 10 -75.8774
11 -79.7525 12 -75.8774 13 -80.0937 14 -75.9067 15 -80.0937
16 -75.9067 17 -79.3310 18 -76.3647 19 -79.3310 20 -76.3647
21 -79.6881 22 -76.2236 23 -79.6881 24 -76.2236 25 -78.4175
26 -76.8452 27 -78.4175 28 -76.8452 29 -78.4581 30 -76.7824
31 -78.4581 32 -76.7824 33 -77.5756 34 -77.3140 35 -77.5756
36 -77.3140 37 -80.6796 38 -80.6128 39 -80.6796 40 -80.6128
41 -80.6462 42 -80.5363 43 -80.6462 44 -80.5363 45 -81.4432
46 -79.8301 47 -81.4432 48 -79.8301 49 -42.4010 50 -39.6812
51 -42.4010 52 -39.6812 53 -42.1638 54 -39.7806 55 -42.1638
56 -39.7806 57 -42.0438 58 -40.1319 59 -42.0438 60 -40.1319
61 -42.1856 62 -40.0323 63 -42.1856 64 -40.0323 65 -41.5176
66 -39.8277 67 -41.5176 68 -39.8277 69 -40.1228 70 -40.9884
71 -40.1228 72 -40.9884 73 -43.6113 74 -44.0823 75 -43.6113
76 -44.0823 77 -44.0536 78 -43.9590 79 -44.0536 80 -43.9590
81 -44.0490 82 -43.9481 83 -44.0490 84 -43.9481 85 -43.4226
86 -44.0471 87 -43.4226 88 -44.0471 89 -45.2357 90 -43.2323
91 -45.2357 92 -43.2323 93 -45.2962 94 -43.1613 95 -45.2962
96 -43.1613
E-fermi : -2.0155 XC(G=0): -4.2052 alpha+bet : -3.1374
Fermi energy: -2.0155015864
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4392 2.00000
2 -28.4207 2.00000
3 -26.1720 2.00000
4 -26.1591 2.00000
5 -25.6218 2.00000
6 -25.5241 2.00000
7 -25.4305 2.00000
8 -25.3525 2.00000
9 -25.3491 2.00000
10 -25.1119 2.00000
11 -25.0020 2.00000
12 -24.9507 2.00000
13 -24.8640 2.00000
14 -24.8389 2.00000
15 -24.5442 2.00000
16 -24.5387 2.00000
17 -24.3151 2.00000
18 -24.2940 2.00000
19 -24.2622 2.00000
20 -24.2331 2.00000
21 -24.0317 2.00000
22 -23.9451 2.00000
23 -23.2430 2.00000
24 -23.2154 2.00000
25 -23.1330 2.00000
26 -23.1293 2.00000
27 -22.2623 2.00000
28 -22.2517 2.00000
29 -21.8797 2.00000
30 -21.8780 2.00000
31 -21.5974 2.00000
32 -21.4894 2.00000
33 -21.4064 2.00000
34 -21.3753 2.00000
35 -20.7946 2.00000
36 -20.6181 2.00000
37 -20.5912 2.00000
38 -20.5037 2.00000
39 -20.4505 2.00000
40 -20.4060 2.00000
41 -14.7404 2.00000
42 -14.3713 2.00000
43 -13.9673 2.00000
44 -13.9330 2.00000
45 -13.7669 2.00000
46 -13.6542 2.00000
47 -13.3997 2.00000
48 -13.0872 2.00000
49 -12.8410 2.00000
50 -12.7533 2.00000
51 -12.7525 2.00000
52 -12.7156 2.00000
53 -12.5285 2.00000
54 -12.4970 2.00000
55 -11.9132 2.00000
56 -11.7458 2.00000
57 -11.7219 2.00000
58 -11.5830 2.00000
59 -11.5417 2.00000
60 -11.1671 2.00000
61 -11.1317 2.00000
62 -11.1294 2.00000
63 -11.0754 2.00000
64 -10.9169 2.00000
65 -10.8451 2.00000
66 -10.8192 2.00000
67 -10.6687 2.00000
68 -10.6043 2.00000
69 -10.4730 2.00000
70 -10.4431 2.00000
71 -10.2920 2.00000
72 -10.2113 2.00000
73 -10.1875 2.00000
74 -10.1285 2.00000
75 -10.1176 2.00000
76 -9.9427 2.00000
77 -9.9109 2.00000
78 -9.7805 2.00000
79 -9.6968 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288524
Edisp (eV): -5.41021
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81226.45992 81684.28449-88301.78695 -447.72810 248.62015 484.54264
Hartree 86004.41462 86342.28514-80486.10686 -277.83575 110.85869 276.02757
E(xc) -1471.35674 -1470.62482 -1473.99343 -0.72521 0.67136 1.52386
Local ************************164427.24924 702.58233 -319.86047 -721.96153
n-local -842.44010 -835.51015 -858.72341 -2.76975 -2.58945 1.46594
augment 208.04622 208.15521 219.65703 1.40620 -2.63478 -2.32634
Kinetic 6084.47139 6074.32918 6263.90803 23.28803 -34.13075 -39.68791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84557 -6.80635 -5.98230 0.13927 -0.11405 0.04613
-------------------------------------------------------------------------------------
Total 6.48976 2.59118 -3.04000 -1.64297 0.82071 -0.36965
in kB 5.60198 2.23671 -2.62413 -1.41821 0.70844 -0.31908
external pressure = 1.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.144E+02 0.680E+02 -.159E+03 0.146E+02 -.756E+02 0.157E+03 -.268E+00 0.759E+01 0.180E+01 0.277E-03 0.123E-03 0.151E-04
-.243E+01 -.148E+02 -.427E+02 0.357E+01 0.187E+02 0.374E+02 -.113E+01 -.386E+01 0.537E+01 0.138E-03 0.303E-03 -.662E-04
-.144E+02 0.680E+02 -.159E+03 0.146E+02 -.756E+02 0.157E+03 -.268E+00 0.759E+01 0.180E+01 0.278E-03 0.123E-03 0.149E-04
0.398E+02 -.699E+02 -.191E+03 -.441E+02 0.772E+02 0.191E+03 0.428E+01 -.719E+01 0.227E+00 -.240E-03 0.258E-04 0.107E-03
0.395E+02 0.111E+02 -.372E+01 -.462E+02 -.127E+02 -.435E+00 0.670E+01 0.161E+01 0.410E+01 -.561E-04 -.854E-04 0.427E-03
0.398E+02 -.699E+02 -.191E+03 -.441E+02 0.772E+02 0.191E+03 0.428E+01 -.719E+01 0.227E+00 -.240E-03 0.261E-04 0.107E-03
0.395E+02 0.111E+02 -.372E+01 -.462E+02 -.127E+02 -.435E+00 0.670E+01 0.161E+01 0.410E+01 -.571E-04 -.864E-04 0.427E-03
0.313E+02 0.448E+02 -.248E+03 -.345E+02 -.498E+02 0.254E+03 0.319E+01 0.492E+01 -.616E+01 -.295E-04 -.522E-04 -.460E-05
-.337E+02 0.196E+02 -.566E+01 0.400E+02 -.221E+02 0.155E+01 -.632E+01 0.247E+01 0.407E+01 0.133E-03 -.137E-03 0.318E-03
0.313E+02 0.448E+02 -.248E+03 -.345E+02 -.498E+02 0.254E+03 0.319E+01 0.492E+01 -.616E+01 -.294E-04 -.520E-04 -.474E-05
-.337E+02 0.196E+02 -.566E+01 0.400E+02 -.221E+02 0.155E+01 -.632E+01 0.247E+01 0.407E+01 0.133E-03 -.136E-03 0.318E-03
-----------------------------------------------------------------------------------------------
-.196E+02 0.182E+02 0.177E+03 0.753E-12 -.675E-13 0.308E-11 0.196E+02 -.182E+02 -.177E+03 -.161E-01 -.177E-01 -.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09079 9.72712 15.14578 -0.007703 0.052681 0.007435
3.48555 4.77682 15.14578 -0.007703 0.052681 0.007435
6.82988 9.16826 21.20576 -0.010704 -0.004051 0.018082
3.22465 4.21796 21.20576 -0.010704 -0.004051 0.018082
3.18912 8.19996 19.00613 -0.049582 0.122237 -0.019641
4.02544 1.36236 12.84563 0.003222 0.205039 -0.129737
6.79436 3.24967 19.00613 -0.049582 0.122237 -0.019641
0.42020 6.31265 12.84563 0.003222 0.205039 -0.129737
0.82543 2.45300 18.83228 0.126756 -0.001693 -0.011680
6.53548 7.06807 12.22247 0.078014 -0.101187 0.042189
4.43066 7.40330 18.83228 0.126756 -0.001693 -0.011680
2.93024 2.11778 12.22247 0.078014 -0.101187 0.042189
3.19663 8.69115 20.50521 0.010285 0.039757 -0.096317
4.29205 0.06513 12.22188 -0.016514 -0.035625 0.005352
6.80187 3.74085 20.50521 0.010285 0.039757 -0.096317
0.68682 5.01543 12.22188 -0.016514 -0.035625 0.005352
3.13403 9.39148 18.18272 0.019552 -0.148878 0.174895
3.63143 1.07509 14.31891 0.010601 -0.064745 0.085201
6.73927 4.44119 18.18272 0.019552 -0.148878 0.174895
0.02620 6.02538 14.31891 0.010601 -0.064745 0.085201
2.02113 7.30465 18.84418 -0.103022 -0.010172 -0.024222
5.26744 2.21477 12.88556 0.003289 -0.006578 0.011597
5.62637 2.35435 18.84418 -0.103022 -0.010172 -0.024222
1.66220 7.16506 12.88556 0.003289 -0.006578 0.011597
1.16831 0.61180 16.62710 -0.016719 -0.018165 0.022908
5.65942 8.67979 14.04305 -0.031104 0.025872 -0.015361
4.77355 5.56210 16.62710 -0.016719 -0.018165 0.022908
2.05418 3.72950 14.04305 -0.031104 0.025872 -0.015361
1.83966 4.97672 16.49454 0.015554 0.033674 0.037482
4.96202 4.67907 13.83699 -0.064224 -0.149253 -0.069136
5.44490 0.02643 16.49454 0.015554 0.033674 0.037482
1.35678 9.62937 13.83699 -0.064224 -0.149253 -0.069136
0.62928 7.84608 15.98201 -0.050692 0.035044 0.077811
6.86066 1.93013 14.81492 0.047234 0.012926 -0.024482
4.23451 2.89578 15.98201 -0.050692 0.035044 0.077811
3.25543 6.88043 14.81492 0.047234 0.012926 -0.024482
1.18282 0.59430 20.69654 -0.016378 0.089722 -0.074457
1.10073 7.84854 21.95760 0.060188 -0.050643 -0.037096
4.78806 5.54460 20.69654 -0.016378 0.089722 -0.074457
4.70596 2.89824 21.95760 0.060188 -0.050643 -0.037096
1.63668 5.50799 20.64827 -0.017490 0.055084 -0.024506
1.72376 2.97373 21.98640 -0.037587 -0.054267 -0.032495
5.24191 0.55769 20.64827 -0.017490 0.055084 -0.024506
5.32900 7.92403 21.98640 -0.037587 -0.054267 -0.032495
3.13990 5.23848 23.09729 0.043609 0.079199 -0.074530
3.24325 3.41626 19.36917 0.059124 0.003479 0.008475
6.74514 0.28818 23.09729 0.043609 0.079199 -0.074530
6.84848 8.36655 19.36917 0.059124 0.003479 0.008475
1.02104 1.44121 17.11159 -0.000128 0.019431 -0.023606
6.04284 8.01755 13.36438 0.011188 -0.037707 0.008151
4.62627 6.39151 17.11159 -0.000128 0.019431 -0.023606
2.43761 3.06726 13.36438 0.011188 -0.037707 0.008151
1.88632 0.13559 17.08992 -0.011315 0.009764 0.007623
5.09755 9.22557 13.39290 0.008150 -0.023041 -0.000297
5.49155 5.08589 17.08992 -0.011315 0.009764 0.007623
1.49231 4.27527 13.39290 0.008150 -0.023041 -0.000297
1.11379 4.68972 15.90186 -0.057530 0.026279 -0.099946
5.81451 5.16826 13.98209 0.067886 0.044611 0.032527
4.71902 9.64002 15.90186 -0.057530 0.026279 -0.099946
2.20928 0.21796 13.98209 0.067886 0.044611 0.032527
1.61641 5.91432 16.66949 0.011855 0.003943 0.011455
5.12561 3.87499 13.27061 -0.035119 0.062997 0.050056
5.22165 0.96403 16.66949 0.011855 0.003943 0.011455
1.52038 8.82529 13.27061 -0.035119 0.062997 0.050056
1.56714 7.91472 15.69702 0.040780 -0.031575 -0.034971
6.24649 2.03011 13.98305 -0.008910 -0.011013 0.011854
5.17238 2.96443 15.69702 0.040780 -0.031575 -0.034971
2.64126 6.98041 13.98305 -0.008910 -0.011013 0.011854
0.27987 7.13065 15.31501 0.018449 -0.048917 -0.040748
0.48790 2.38243 14.55674 -0.019502 -0.019962 0.017376
3.88510 2.18035 15.31501 0.018449 -0.048917 -0.040748
4.09313 7.33273 14.55674 -0.019502 -0.019962 0.017376
1.03999 1.19892 19.89864 -0.006925 -0.045425 0.062407
1.04087 6.93582 21.56345 0.015548 0.072561 0.015464
4.64522 6.14922 19.89864 -0.006925 -0.045425 0.062407
4.64611 1.98553 21.56345 0.015548 0.072561 0.015464
1.99211 0.05059 20.49169 -0.003297 -0.009365 0.026427
1.94774 8.17022 21.52894 -0.050266 -0.039630 0.011081
5.59734 5.00089 20.49169 -0.003297 -0.009365 0.026427
5.55298 3.21992 21.52894 -0.050266 -0.039630 0.011081
0.82244 4.96719 20.45692 0.018553 -0.010226 0.016497
0.87470 3.24832 21.53848 0.028750 -0.024055 0.010730
4.42768 0.01689 20.45692 0.018553 -0.010226 0.016497
4.47994 8.19861 21.53848 0.028750 -0.024055 0.010730
1.79972 6.09606 19.83340 0.020715 -0.014482 0.026163
1.75315 2.01368 21.74424 -0.011137 0.032980 0.002983
5.40495 1.14576 19.83340 0.020715 -0.014482 0.026163
5.35838 6.96397 21.74424 -0.011137 0.032980 0.002983
2.62319 6.06526 23.08586 -0.012929 0.050235 -0.006400
2.42528 3.21054 18.86188 -0.056817 -0.005360 -0.025069
6.22842 1.11496 23.08586 -0.012929 0.050235 -0.006400
6.03052 8.16083 18.86188 -0.056817 -0.005360 -0.025069
6.35980 9.64558 23.80369 -0.027335 -0.112590 0.066633
0.42269 8.05298 18.85826 0.003626 0.001090 -0.004156
2.75456 4.69529 23.80369 -0.027335 -0.112590 0.066633
4.02792 3.10268 18.85826 0.003626 0.001090 -0.004156
-----------------------------------------------------------------------------------
total drift: -0.002721 -0.004103 0.002999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1109079877 eV
energy without entropy= -505.1109079877 energy(sigma->0) = -505.11090799
d Force = 0.1032457E-02[-0.339E-02, 0.546E-02] d Energy = 0.1038578E-02-0.612E-05
d Force =-0.3253734E+02[-0.325E+02,-0.326E+02] d Ewald =-0.3253730E+02-0.438E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6150826E-03 (-0.9385711E-01)
number of electron 320.0000004 magnetization
augmentation part 24.2951090 magnetization
free energy = -0.499700081842E+03 energy without entropy= -0.499700081842E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1882887E-02 (-0.2217979E-02)
number of electron 320.0000004 magnetization
augmentation part 24.2951085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
0.9866
free energy = -0.499701964729E+03 energy without entropy= -0.499701964729E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1631457E-03 (-0.5947284E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2948208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
1.1156 1.4897
free energy = -0.499701801583E+03 energy without entropy= -0.499701801583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2204310E-04 (-0.2878089E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2948406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.0354 1.1061 1.1061
free energy = -0.499701779540E+03 energy without entropy= -0.499701779540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1121341E-05 (-0.5695115E-05)
number of electron 320.0000004 magnetization
augmentation part 24.2948406 magnetization
free energy = -0.499701780661E+03 energy without entropy= -0.499701780661E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5667 2 -41.5667 3 -44.5614 4 -44.5614 5 -99.9937
6 -96.3867 7 -99.9936 8 -96.3867 9 -79.7540 10 -75.8850
11 -79.7540 12 -75.8850 13 -80.0950 14 -75.8948 15 -80.0950
16 -75.8948 17 -79.3311 18 -76.3537 19 -79.3311 20 -76.3537
21 -79.6856 22 -76.2303 23 -79.6856 24 -76.2303 25 -78.4174
26 -76.8493 27 -78.4174 28 -76.8493 29 -78.4614 30 -76.7785
31 -78.4614 32 -76.7785 33 -77.5712 34 -77.3203 35 -77.5712
36 -77.3203 37 -80.6815 38 -80.6161 39 -80.6815 40 -80.6161
41 -80.6396 42 -80.5379 43 -80.6396 44 -80.5379 45 -81.4433
46 -79.8248 47 -81.4433 48 -79.8248 49 -42.4023 50 -39.6827
51 -42.4023 52 -39.6827 53 -42.1634 54 -39.7802 55 -42.1634
56 -39.7802 57 -42.0485 58 -40.1184 59 -42.0485 60 -40.1184
61 -42.1840 62 -40.0348 63 -42.1840 64 -40.0348 65 -41.5122
66 -39.8308 67 -41.5122 68 -39.8308 69 -40.1168 70 -40.9955
71 -40.1168 72 -40.9955 73 -43.6213 74 -44.0866 75 -43.6213
76 -44.0866 77 -44.0553 78 -43.9673 79 -44.0553 80 -43.9673
81 -44.0401 82 -43.9539 83 -44.0401 84 -43.9539 85 -43.4150
86 -44.0527 87 -43.4150 88 -44.0527 89 -45.2359 90 -43.2219
91 -45.2359 92 -43.2219 93 -45.2906 94 -43.1578 95 -45.2906
96 -43.1578
E-fermi : -2.0155 XC(G=0): -4.2067 alpha+bet : -3.1374
Fermi energy: -2.0154822169
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4423 2.00000
2 -28.4238 2.00000
3 -26.1696 2.00000
4 -26.1565 2.00000
5 -25.6239 2.00000
6 -25.5259 2.00000
7 -25.4328 2.00000
8 -25.3550 2.00000
9 -25.3518 2.00000
10 -25.1142 2.00000
11 -25.0032 2.00000
12 -24.9530 2.00000
13 -24.8614 2.00000
14 -24.8364 2.00000
15 -24.5425 2.00000
16 -24.5361 2.00000
17 -24.3135 2.00000
18 -24.2939 2.00000
19 -24.2601 2.00000
20 -24.2319 2.00000
21 -24.0366 2.00000
22 -23.9480 2.00000
23 -23.2439 2.00000
24 -23.2166 2.00000
25 -23.1333 2.00000
26 -23.1298 2.00000
27 -22.2582 2.00000
28 -22.2477 2.00000
29 -21.8840 2.00000
30 -21.8826 2.00000
31 -21.5967 2.00000
32 -21.4855 2.00000
33 -21.4067 2.00000
34 -21.3710 2.00000
35 -20.7914 2.00000
36 -20.6155 2.00000
37 -20.5968 2.00000
38 -20.5105 2.00000
39 -20.4409 2.00000
40 -20.3957 2.00000
41 -14.7404 2.00000
42 -14.3705 2.00000
43 -13.9684 2.00000
44 -13.9341 2.00000
45 -13.7657 2.00000
46 -13.6558 2.00000
47 -13.4022 2.00000
48 -13.0892 2.00000
49 -12.8453 2.00000
50 -12.7531 2.00000
51 -12.7529 2.00000
52 -12.7169 2.00000
53 -12.5298 2.00000
54 -12.4993 2.00000
55 -11.9141 2.00000
56 -11.7473 2.00000
57 -11.7229 2.00000
58 -11.5816 2.00000
59 -11.5410 2.00000
60 -11.1659 2.00000
61 -11.1293 2.00000
62 -11.1271 2.00000
63 -11.0736 2.00000
64 -10.9142 2.00000
65 -10.8463 2.00000
66 -10.8203 2.00000
67 -10.6685 2.00000
68 -10.6021 2.00000
69 -10.4729 2.00000
70 -10.4414 2.00000
71 -10.2903 2.00000
72 -10.2104 2.00000
73 -10.1845 2.00000
74 -10.1266 2.00000
75 -10.1159 2.00000
76 -9.9410 2.00000
77 -9.9114 2.00000
78 -9.7817 2.00000
79 -9.6949 2.00000
80 -9.6932 2.00000
81 -9.6649 2.00000
82 -9.5671 2.00000
83 -9.4254 2.00000
84 -9.3312 2.00000
85 -8.9827 2.00000
86 -8.8981 2.00000
87 -8.7778 2.00000
88 -8.5743 2.00000
89 -8.4409 2.00000
90 -8.4303 2.00000
91 -8.3906 2.00000
92 -8.3840 2.00000
93 -8.2755 2.00000
94 -8.2733 2.00000
95 -8.2428 2.00000
96 -8.1922 2.00000
97 -8.1781 2.00000
98 -8.0886 2.00000
99 -7.9749 2.00000
100 -7.9036 2.00000
101 -7.8755 2.00000
102 -7.8453 2.00000
103 -7.8358 2.00000
104 -7.8053 2.00000
105 -7.7669 2.00000
106 -7.7425 2.00000
107 -7.6674 2.00000
108 -7.6581 2.00000
109 -7.6397 2.00000
110 -7.5950 2.00000
111 -7.4761 2.00000
112 -7.4649 2.00000
113 -7.4164 2.00000
114 -7.4122 2.00000
115 -7.3284 2.00000
116 -7.1718 2.00000
117 -7.0346 2.00000
118 -6.8946 2.00000
119 -6.8727 2.00000
120 -6.7187 2.00000
121 -6.6520 2.00000
122 -6.6493 2.00000
123 -6.6291 2.00000
124 -6.5717 2.00000
125 -6.4032 2.00000
126 -6.3103 2.00000
127 -6.1795 2.00000
128 -6.1792 2.00000
129 -6.1486 2.00000
130 -6.1045 2.00000
131 -5.9606 2.00000
132 -5.9040 2.00000
133 -5.4126 2.00000
134 -5.3468 2.00000
135 -5.2604 2.00000
136 -5.1878 2.00000
137 -5.1638 2.00000
138 -5.0923 2.00000
139 -4.9566 2.00000
140 -4.7292 2.00000
141 -4.6492 2.00000
142 -4.6078 2.00000
143 -4.4778 2.00000
144 -4.4492 2.00000
145 -4.3187 2.00000
146 -4.3151 2.00000
147 -4.1411 2.00000
148 -4.1358 2.00000
149 -4.1109 2.00000
150 -4.0524 2.00000
151 -3.9811 2.00000
152 -3.9754 2.00000
153 -3.6715 2.00000
154 -3.5845 2.00000
155 -2.6644 2.00000
156 -2.6381 2.00000
157 -2.5695 2.00000
158 -2.4615 2.00000
159 -2.3205 2.00000
160 -2.3069 2.00000
161 -1.2953 0.00000
162 -0.0145 0.00000
163 0.1887 0.00000
164 0.6178 0.00000
165 1.1801 0.00000
166 1.4097 0.00000
167 1.8408 0.00000
168 1.9558 0.00000
169 2.0699 0.00000
170 2.1229 0.00000
171 2.1878 0.00000
172 2.4288 0.00000
173 2.5529 0.00000
174 2.5788 0.00000
175 2.7474 0.00000
176 2.8806 0.00000
177 2.9658 0.00000
178 2.9919 0.00000
179 3.0265 0.00000
180 3.0993 0.00000
181 3.1502 0.00000
182 3.2809 0.00000
183 3.3807 0.00000
184 3.4498 0.00000
185 3.5190 0.00000
186 3.6362 0.00000
187 3.7391 0.00000
188 3.7825 0.00000
189 3.8436 0.00000
190 3.8746 0.00000
191 3.9815 0.00000
192 4.0884 0.00000
193 4.1420 0.00000
194 4.1832 0.00000
195 4.2841 0.00000
196 4.2939 0.00000
197 4.3275 0.00000
198 4.5184 0.00000
199 4.5345 0.00000
200 4.6587 0.00000
201 4.8570 0.00000
202 5.0871 0.00000
203 5.1411 0.00000
204 5.1463 0.00000
205 5.2134 0.00000
206 5.2393 0.00000
207 5.3152 0.00000
208 5.3208 0.00000
209 5.4298 0.00000
210 5.4851 0.00000
211 5.4885 0.00000
212 5.5257 0.00000
213 5.5652 0.00000
214 5.6271 0.00000
215 5.6772 0.00000
216 5.7011 0.00000
217 5.7482 0.00000
218 5.7824 0.00000
219 5.8379 0.00000
220 5.8661 0.00000
221 5.8907 0.00000
222 5.9444 0.00000
223 6.0462 0.00000
224 6.0973 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4356 2.00000
2 -28.4263 2.00000
3 -26.1656 2.00000
4 -26.1591 2.00000
5 -25.6065 2.00000
6 -25.5607 2.00000
7 -25.4081 2.00000
8 -25.3698 2.00000
9 -25.3043 2.00000
10 -25.1853 2.00000
11 -24.9958 2.00000
12 -24.9715 2.00000
13 -24.8545 2.00000
14 -24.8420 2.00000
15 -24.5979 2.00000
16 -24.5862 2.00000
17 -24.3562 2.00000
18 -24.3405 2.00000
19 -24.1351 2.00000
20 -24.1167 2.00000
21 -24.0174 2.00000
22 -23.9548 2.00000
23 -23.2385 2.00000
24 -23.2248 2.00000
25 -23.1322 2.00000
26 -23.1305 2.00000
27 -22.2531 2.00000
28 -22.2481 2.00000
29 -21.9098 2.00000
30 -21.9072 2.00000
31 -21.5609 2.00000
32 -21.4702 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288532
Edisp (eV): -5.40976
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81213.11151 81671.97772-88288.58958 -446.27357 248.16946 484.00458
Hartree 85991.33812 86329.21565-80472.78202 -276.48369 110.93596 275.36794
E(xc) -1471.35687 -1470.62434 -1473.99463 -0.72357 0.67219 1.52221
Local ************************164400.69984 699.65717 -319.61976 -720.73505
n-local -842.41760 -835.52132 -858.73299 -2.76411 -2.63350 1.49074
augment 208.04903 208.15326 219.65853 1.40643 -2.63483 -2.32483
Kinetic 6084.43205 6074.31284 6263.96448 23.29036 -34.07356 -39.75561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84468 -6.80504 -5.98516 0.14020 -0.11324 0.04554
-------------------------------------------------------------------------------------
Total 6.27117 2.75970 -3.02289 -1.75077 0.70271 -0.38449
in kB 5.41329 2.38218 -2.60936 -1.51127 0.60658 -0.33189
external pressure = 1.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.492E+01 -.264E+01 0.151E+03 -.404E+01 0.257E+01 -.152E+03 -.908E+00 0.998E-01 0.116E+01 -.241E-03 0.200E-03 0.270E-03
0.492E+01 -.264E+01 0.151E+03 -.404E+01 0.257E+01 -.152E+03 -.908E+00 0.998E-01 0.116E+01 -.241E-03 0.200E-03 0.270E-03
-.283E+01 0.686E+00 -.284E+03 0.265E+01 -.133E+01 0.283E+03 0.173E+00 0.643E+00 0.106E+01 0.770E-04 0.959E-04 -.800E-04
-.283E+01 0.686E+00 -.284E+03 0.265E+01 -.133E+01 0.283E+03 0.173E+00 0.643E+00 0.106E+01 0.768E-04 0.955E-04 -.798E-04
-.541E+01 -.490E+01 -.299E+03 0.467E+01 0.643E+01 0.293E+03 0.664E+00 -.145E+01 0.585E+01 0.397E-03 0.284E-02 -.185E-02
-.396E+01 0.606E+01 0.991E+03 0.245E+01 -.707E+01 -.995E+03 0.151E+01 0.113E+01 0.402E+01 0.943E-03 -.417E-02 0.344E-02
-.541E+01 -.490E+01 -.299E+03 0.467E+01 0.643E+01 0.293E+03 0.664E+00 -.145E+01 0.585E+01 0.398E-03 0.284E-02 -.185E-02
-.396E+01 0.606E+01 0.991E+03 0.245E+01 -.707E+01 -.995E+03 0.151E+01 0.113E+01 0.402E+01 0.942E-03 -.418E-02 0.344E-02
-.189E+03 0.115E+03 -.206E+03 0.225E+03 -.138E+03 0.197E+03 -.361E+02 0.226E+02 0.878E+01 0.110E-04 0.419E-03 -.122E-02
0.209E+03 -.111E+03 0.122E+04 -.245E+03 0.132E+03 -.125E+04 0.353E+02 -.215E+02 0.270E+02 0.380E-02 -.248E-02 0.317E-02
-.189E+03 0.115E+03 -.206E+03 0.225E+03 -.138E+03 0.197E+03 -.361E+02 0.226E+02 0.878E+01 0.128E-04 0.420E-03 -.122E-02
0.209E+03 -.111E+03 0.122E+04 -.245E+03 0.132E+03 -.125E+04 0.353E+02 -.215E+02 0.270E+02 0.379E-02 -.250E-02 0.315E-02
-.125E+01 -.796E+02 -.884E+03 0.153E+01 0.892E+02 0.914E+03 -.267E+00 -.950E+01 -.306E+02 0.173E-04 0.620E-03 -.160E-02
-.315E+02 0.235E+03 0.122E+04 0.378E+02 -.277E+03 -.125E+04 -.626E+01 0.417E+02 0.268E+02 -.236E-03 -.160E-02 -.293E-03
-.125E+01 -.796E+02 -.884E+03 0.153E+01 0.892E+02 0.914E+03 -.267E+00 -.950E+01 -.306E+02 0.199E-04 0.618E-03 -.161E-02
-.315E+02 0.235E+03 0.122E+04 0.378E+02 -.277E+03 -.125E+04 -.626E+01 0.417E+02 0.268E+02 -.256E-03 -.159E-02 -.316E-03
-.103E+02 -.211E+03 0.700E+01 0.114E+02 0.253E+03 -.361E+02 -.116E+01 -.419E+02 0.292E+02 0.703E-03 -.379E-03 -.113E-02
0.790E+02 0.773E+02 0.439E+03 -.881E+02 -.878E+02 -.406E+03 0.907E+01 0.105E+02 -.324E+02 0.101E-03 -.563E-03 0.279E-02
-.103E+02 -.211E+03 0.700E+01 0.114E+02 0.253E+03 -.361E+02 -.116E+01 -.419E+02 0.292E+02 0.706E-03 -.383E-03 -.113E-02
0.790E+02 0.773E+02 0.439E+03 -.881E+02 -.878E+02 -.406E+03 0.907E+01 0.105E+02 -.324E+02 0.966E-04 -.553E-03 0.280E-02
0.173E+03 0.143E+03 -.207E+03 -.207E+03 -.169E+03 0.196E+03 0.343E+02 0.258E+02 0.110E+02 -.904E-03 0.245E-03 -.936E-03
-.224E+03 -.122E+03 0.104E+04 0.257E+03 0.145E+03 -.105E+04 -.329E+02 -.227E+02 0.777E+01 -.122E-02 -.164E-02 0.197E-02
0.173E+03 0.143E+03 -.207E+03 -.207E+03 -.169E+03 0.196E+03 0.343E+02 0.258E+02 0.110E+02 -.901E-03 0.247E-03 -.936E-03
-.224E+03 -.122E+03 0.104E+04 0.257E+03 0.145E+03 -.105E+04 -.329E+02 -.227E+02 0.777E+01 -.122E-02 -.163E-02 0.196E-02
-.254E+01 -.145E+02 0.183E+03 -.141E+02 0.301E+01 -.215E+03 0.166E+02 0.115E+02 0.324E+02 0.851E-03 -.258E-04 -.125E-02
0.208E+02 0.130E+02 0.642E+03 -.202E+02 -.140E+02 -.611E+03 -.684E+00 0.999E+00 -.313E+02 -.281E-02 0.220E-02 0.356E-02
-.254E+01 -.145E+02 0.183E+03 -.141E+02 0.301E+01 -.215E+03 0.166E+02 0.115E+02 0.324E+02 0.849E-03 -.253E-04 -.125E-02
0.208E+02 0.130E+02 0.642E+03 -.202E+02 -.140E+02 -.611E+03 -.684E+00 0.999E+00 -.313E+02 -.281E-02 0.219E-02 0.356E-02
-.270E+02 0.563E+02 0.119E+03 0.566E+02 -.800E+02 -.101E+03 -.296E+02 0.237E+02 -.187E+02 0.734E-03 0.143E-02 0.138E-02
0.539E+02 -.479E+02 0.786E+03 -.807E+02 0.587E+02 -.781E+03 0.268E+02 -.109E+02 -.580E+01 -.875E-03 -.721E-04 0.399E-03
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0.539E+02 -.479E+02 0.786E+03 -.807E+02 0.587E+02 -.781E+03 0.268E+02 -.109E+02 -.580E+01 -.873E-03 -.776E-04 0.400E-03
0.497E+02 -.260E+02 0.173E+03 -.719E+02 0.381E+02 -.144E+03 0.222E+02 -.121E+02 -.287E+02 0.107E-02 -.574E-03 -.271E-03
-.493E+02 -.179E+02 0.493E+03 0.365E+02 0.544E+01 -.464E+03 0.129E+02 0.125E+02 -.285E+02 -.381E-04 -.101E-02 0.175E-02
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-.493E+02 -.179E+02 0.493E+03 0.365E+02 0.544E+01 -.464E+03 0.129E+02 0.125E+02 -.285E+02 -.395E-04 -.101E-02 0.175E-02
-.102E+00 -.542E+01 -.786E+03 -.173E+02 0.765E+01 0.814E+03 0.174E+02 -.215E+01 -.281E+02 0.644E-03 -.252E-03 -.460E-03
0.404E+02 -.282E+00 -.110E+04 -.604E+02 0.160E+02 0.113E+04 0.201E+02 -.157E+02 -.297E+02 0.505E-03 0.196E-03 0.159E-03
-.102E+00 -.542E+01 -.786E+03 -.173E+02 0.765E+01 0.814E+03 0.174E+02 -.215E+01 -.281E+02 0.641E-03 -.249E-03 -.458E-03
0.404E+02 -.282E+00 -.110E+04 -.604E+02 0.160E+02 0.113E+04 0.201E+02 -.157E+02 -.297E+02 0.505E-03 0.194E-03 0.163E-03
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-.337E+02 0.110E+02 -.109E+04 0.545E+02 0.808E+01 0.112E+04 -.208E+02 -.191E+02 -.261E+02 -.609E-03 -.968E-03 -.810E-04
-.485E+00 -.195E+01 -.763E+03 0.180E+02 0.464E+01 0.789E+03 -.175E+02 -.263E+01 -.265E+02 -.257E-03 0.224E-03 -.103E-03
-.337E+02 0.110E+02 -.109E+04 0.545E+02 0.808E+01 0.112E+04 -.208E+02 -.191E+02 -.261E+02 -.610E-03 -.968E-03 -.806E-04
-.491E+02 -.127E+02 -.112E+04 0.853E+02 0.524E+01 0.110E+04 -.362E+02 0.755E+01 0.212E+02 0.536E-03 0.141E-02 -.106E-02
0.506E+01 -.828E+01 -.404E+03 -.364E+01 0.226E+02 0.429E+03 -.139E+01 -.143E+02 -.256E+02 0.208E-03 -.165E-03 -.324E-03
-.491E+02 -.127E+02 -.112E+04 0.853E+02 0.524E+01 0.110E+04 -.362E+02 0.755E+01 0.212E+02 0.536E-03 0.141E-02 -.106E-02
0.506E+01 -.828E+01 -.404E+03 -.364E+01 0.226E+02 0.429E+03 -.139E+01 -.143E+02 -.256E+02 0.210E-03 -.162E-03 -.324E-03
0.575E+01 -.626E+02 -.154E+02 -.715E+01 0.698E+02 0.194E+02 0.143E+01 -.722E+01 -.408E+01 -.189E-03 0.245E-03 -.162E-03
-.440E+01 0.225E+02 0.174E+03 0.675E+01 -.267E+02 -.178E+03 -.235E+01 0.419E+01 0.428E+01 -.239E-03 0.252E-03 0.877E-03
0.575E+01 -.626E+02 -.154E+02 -.715E+01 0.698E+02 0.194E+02 0.143E+01 -.722E+01 -.408E+01 -.189E-03 0.245E-03 -.163E-03
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0.237E+02 -.128E+02 0.172E+03 -.275E+02 0.163E+02 -.176E+03 0.372E+01 -.351E+01 0.426E+01 -.237E-03 0.120E-03 0.928E-04
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0.237E+02 -.128E+02 0.172E+03 -.275E+02 0.163E+02 -.176E+03 0.372E+01 -.351E+01 0.426E+01 -.238E-03 0.120E-03 0.921E-04
0.583E+02 0.321E+02 0.835E+02 -.643E+02 -.347E+02 -.887E+02 0.604E+01 0.260E+01 0.501E+01 -.528E-03 0.676E-04 -.403E-03
-.357E+02 -.217E+02 0.108E+03 0.422E+02 0.255E+02 -.107E+03 -.634E+01 -.380E+01 -.116E+01 0.402E-03 0.189E-03 0.461E-03
0.583E+02 0.321E+02 0.835E+02 -.643E+02 -.347E+02 -.887E+02 0.604E+01 0.260E+01 0.501E+01 -.528E-03 0.673E-04 -.404E-03
-.357E+02 -.217E+02 0.108E+03 0.422E+02 0.255E+02 -.107E+03 -.634E+01 -.380E+01 -.116E+01 0.403E-03 0.189E-03 0.461E-03
0.161E+02 -.635E+02 0.209E+01 -.179E+02 0.714E+02 -.530E+00 0.179E+01 -.788E+01 -.153E+01 0.586E-04 0.517E-04 -.244E-03
-.129E+02 0.304E+02 0.193E+03 0.140E+02 -.364E+02 -.197E+03 -.111E+01 0.605E+01 0.436E+01 -.464E-04 0.230E-03 0.495E-03
0.161E+02 -.635E+02 0.209E+01 -.179E+02 0.714E+02 -.530E+00 0.179E+01 -.788E+01 -.153E+01 0.588E-04 0.515E-04 -.244E-03
-.129E+02 0.304E+02 0.193E+03 0.140E+02 -.364E+02 -.197E+03 -.111E+01 0.605E+01 0.436E+01 -.460E-04 0.228E-03 0.494E-03
-.723E+02 -.120E+02 0.655E+02 0.801E+02 0.125E+02 -.678E+02 -.771E+01 -.598E+00 0.230E+01 0.220E-03 -.133E-03 0.787E-04
0.262E+01 -.561E+01 0.157E+03 -.603E+01 0.612E+01 -.161E+03 0.342E+01 -.521E+00 0.463E+01 0.316E-03 -.111E-03 0.739E-03
-.723E+02 -.120E+02 0.655E+02 0.801E+02 0.125E+02 -.678E+02 -.771E+01 -.598E+00 0.230E+01 0.220E-03 -.133E-03 0.787E-04
0.262E+01 -.561E+01 0.157E+03 -.603E+01 0.612E+01 -.161E+03 0.342E+01 -.521E+00 0.463E+01 0.317E-03 -.110E-03 0.739E-03
0.274E+02 0.262E+02 0.778E+02 -.295E+02 -.303E+02 -.815E+02 0.216E+01 0.403E+01 0.367E+01 -.879E-05 -.418E-03 -.173E-03
-.590E+02 -.326E+02 0.115E+03 0.658E+02 0.363E+02 -.117E+03 -.680E+01 -.368E+01 0.201E+01 -.524E-04 0.103E-03 0.324E-03
0.274E+02 0.262E+02 0.778E+02 -.295E+02 -.303E+02 -.815E+02 0.216E+01 0.403E+01 0.367E+01 -.911E-05 -.418E-03 -.173E-03
-.590E+02 -.326E+02 0.115E+03 0.658E+02 0.363E+02 -.117E+03 -.680E+01 -.368E+01 0.201E+01 -.524E-04 0.104E-03 0.324E-03
0.160E+01 -.205E+02 -.460E+02 -.265E+01 0.248E+02 0.405E+02 0.106E+01 -.425E+01 0.554E+01 0.649E-05 -.108E-03 -.230E-04
0.193E+02 0.606E+02 -.143E+03 -.198E+02 -.676E+02 0.140E+03 0.523E+00 0.699E+01 0.292E+01 0.413E-04 0.301E-04 0.101E-04
0.160E+01 -.205E+02 -.460E+02 -.265E+01 0.248E+02 0.405E+02 0.106E+01 -.425E+01 0.554E+01 0.645E-05 -.108E-03 -.226E-04
0.193E+02 0.606E+02 -.143E+03 -.198E+02 -.676E+02 0.140E+03 0.523E+00 0.699E+01 0.292E+01 0.412E-04 0.294E-04 0.101E-04
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-.483E+02 -.202E+02 -.151E+03 0.545E+02 0.226E+02 0.148E+03 -.622E+01 -.244E+01 0.304E+01 0.150E-04 0.486E-04 -.863E-04
-.484E+02 0.149E+02 -.108E+03 0.545E+02 -.191E+02 0.107E+03 -.612E+01 0.410E+01 0.145E+01 -.331E-04 -.498E-04 -.107E-03
-.483E+02 -.202E+02 -.151E+03 0.545E+02 0.226E+02 0.148E+03 -.622E+01 -.244E+01 0.304E+01 0.153E-04 0.483E-04 -.864E-04
0.484E+02 0.151E+02 -.105E+03 -.546E+02 -.191E+02 0.104E+03 0.614E+01 0.407E+01 0.136E+01 0.473E-04 -.205E-04 -.124E-03
0.501E+02 -.159E+02 -.148E+03 -.565E+02 0.181E+02 0.145E+03 0.637E+01 -.213E+01 0.327E+01 -.725E-04 -.115E-03 -.993E-04
0.484E+02 0.151E+02 -.105E+03 -.546E+02 -.191E+02 0.104E+03 0.614E+01 0.407E+01 0.136E+01 0.475E-04 -.200E-04 -.124E-03
0.501E+02 -.159E+02 -.148E+03 -.565E+02 0.181E+02 0.145E+03 0.637E+01 -.213E+01 0.327E+01 -.727E-04 -.115E-03 -.991E-04
-.252E+01 -.147E+02 -.426E+02 0.366E+01 0.186E+02 0.373E+02 -.113E+01 -.384E+01 0.537E+01 0.234E-04 -.160E-03 0.530E-04
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-.252E+01 -.147E+02 -.426E+02 0.366E+01 0.186E+02 0.373E+02 -.113E+01 -.384E+01 0.537E+01 0.236E-04 -.160E-03 0.533E-04
-.144E+02 0.681E+02 -.159E+03 0.147E+02 -.757E+02 0.157E+03 -.272E+00 0.760E+01 0.181E+01 -.115E-03 -.104E-03 -.552E-04
0.398E+02 -.700E+02 -.191E+03 -.440E+02 0.772E+02 0.191E+03 0.428E+01 -.720E+01 0.231E+00 0.102E-03 -.108E-03 -.516E-04
0.394E+02 0.110E+02 -.369E+01 -.461E+02 -.126E+02 -.444E+00 0.668E+01 0.160E+01 0.409E+01 0.112E-04 0.819E-04 -.862E-04
0.398E+02 -.700E+02 -.191E+03 -.440E+02 0.772E+02 0.191E+03 0.428E+01 -.720E+01 0.231E+00 0.102E-03 -.109E-03 -.516E-04
0.394E+02 0.110E+02 -.369E+01 -.461E+02 -.126E+02 -.444E+00 0.668E+01 0.160E+01 0.409E+01 0.119E-04 0.824E-04 -.859E-04
0.313E+02 0.448E+02 -.248E+03 -.345E+02 -.498E+02 0.254E+03 0.319E+01 0.491E+01 -.615E+01 0.531E-04 -.313E-05 -.604E-04
-.337E+02 0.195E+02 -.571E+01 0.400E+02 -.220E+02 0.160E+01 -.632E+01 0.247E+01 0.407E+01 -.649E-04 0.152E-03 -.759E-04
0.313E+02 0.448E+02 -.248E+03 -.345E+02 -.498E+02 0.254E+03 0.319E+01 0.491E+01 -.615E+01 0.531E-04 -.330E-05 -.603E-04
-.337E+02 0.195E+02 -.571E+01 0.400E+02 -.220E+02 0.160E+01 -.632E+01 0.247E+01 0.407E+01 -.647E-04 0.152E-03 -.760E-04
-----------------------------------------------------------------------------------------------
-.192E+02 0.194E+02 0.177E+03 -.178E-12 0.213E-13 -.526E-11 0.192E+02 -.194E+02 -.177E+03 0.673E-02 -.793E-02 0.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09152 9.72758 15.14528 -0.009525 0.044104 0.010829
3.48628 4.77729 15.14528 -0.009525 0.044104 0.010829
6.83018 9.16840 21.20608 -0.017106 -0.005860 0.013784
3.22495 4.21810 21.20608 -0.017106 -0.005860 0.013784
3.18934 8.19955 19.00635 -0.067765 0.071484 -0.006804
4.02487 1.36512 12.84405 0.009263 0.124797 -0.100075
6.79458 3.24925 19.00635 -0.067765 0.071484 -0.006804
0.41964 6.31541 12.84405 0.009263 0.124797 -0.100075
0.82586 2.45248 18.83206 0.102553 -0.006656 -0.007801
6.53569 7.07062 12.22120 0.051633 -0.070601 0.033213
4.43109 7.40278 18.83206 0.102553 -0.006656 -0.007801
2.93045 2.12032 12.22120 0.051633 -0.070601 0.033213
3.19729 8.69207 20.50415 0.008413 0.028793 -0.070241
4.29010 0.06705 12.22034 -0.011968 -0.016472 0.014521
6.80252 3.74178 20.50415 0.008413 0.028793 -0.070241
0.68487 5.01734 12.22034 -0.011968 -0.016472 0.014521
3.13460 9.39014 18.18377 0.014083 -0.096667 0.123247
3.63053 1.07631 14.31795 0.013680 -0.048520 0.063250
6.73983 4.43984 18.18377 0.014083 -0.096667 0.123247
0.02529 6.02661 14.31795 0.013680 -0.048520 0.063250
2.01946 7.30517 18.84507 -0.058596 -0.000128 -0.022222
5.26759 2.21563 12.88491 0.015236 0.003132 0.011772
5.62470 2.35488 18.84507 -0.058596 -0.000128 -0.022222
1.66236 7.16592 12.88491 0.015236 0.003132 0.011772
1.17012 0.61203 16.62576 -0.013818 -0.022060 0.022243
5.65748 8.68139 14.04390 -0.024046 0.009336 -0.030467
4.77535 5.56232 16.62576 -0.013818 -0.022060 0.022243
2.05224 3.73109 14.04390 -0.024046 0.009336 -0.030467
1.84197 4.97619 16.49862 0.010544 0.031513 0.025305
4.96161 4.67887 13.83528 -0.047532 -0.112364 -0.044437
5.44721 0.02590 16.49862 0.010544 0.031513 0.025305
1.35637 9.62916 13.83528 -0.047532 -0.112364 -0.044437
0.63011 7.84558 15.98186 -0.036483 0.040058 0.071962
6.86074 1.92857 14.81472 0.030304 0.011758 -0.027208
4.23534 2.89528 15.98186 -0.036483 0.040058 0.071962
3.25551 6.87887 14.81472 0.030304 0.011758 -0.027208
1.18339 0.59412 20.69630 -0.024501 0.072171 -0.045107
1.10142 7.84834 21.95837 0.047796 -0.033938 -0.030083
4.78863 5.54441 20.69630 -0.024501 0.072171 -0.045107
4.70666 2.89804 21.95837 0.047796 -0.033938 -0.030083
1.63590 5.50846 20.64829 -0.019555 0.045551 -0.034185
1.72329 2.97334 21.98672 -0.020787 -0.039263 -0.024355
5.24113 0.55817 20.64829 -0.019555 0.045551 -0.034185
5.32852 7.92363 21.98672 -0.020787 -0.039263 -0.024355
3.13996 5.23928 23.09708 0.040198 0.057703 -0.059887
3.24305 3.41528 19.36925 0.030344 0.007522 0.009173
6.74520 0.28898 23.09708 0.040198 0.057703 -0.059887
6.84829 8.36558 19.36925 0.030344 0.007522 0.009173
1.02010 1.43945 17.11268 0.001209 0.021953 -0.020149
6.04072 8.01830 13.36533 0.006214 -0.022410 0.018188
4.62534 6.38975 17.11268 0.001209 0.021953 -0.020149
2.43548 3.06801 13.36533 0.006214 -0.022410 0.018188
1.88748 0.13521 17.08901 -0.013448 0.011654 0.007007
5.09567 9.22692 13.39349 0.007697 -0.020586 -0.000390
5.49272 5.08550 17.08901 -0.013448 0.011654 0.007007
1.49044 4.27662 13.39349 0.007697 -0.020586 -0.000390
1.11595 4.68451 15.90822 -0.049246 0.029304 -0.093869
5.81403 5.16937 13.98210 0.050144 0.027388 0.022750
4.72119 9.63481 15.90822 -0.049246 0.029304 -0.093869
2.20880 0.21907 13.98210 0.050144 0.027388 0.022750
1.61695 5.91428 16.66906 0.009649 0.003303 0.011288
5.12593 3.87471 13.27013 -0.027100 0.050378 0.037764
5.22218 0.96398 16.66906 0.009649 0.003303 0.011288
1.52069 8.82501 13.27013 -0.027100 0.050378 0.037764
1.56800 7.91373 15.69602 0.031556 -0.028856 -0.028952
6.24637 2.02823 13.98273 -0.003443 -0.005740 0.015109
5.17324 2.96343 15.69602 0.031556 -0.028856 -0.028952
2.64114 6.97852 13.98273 -0.003443 -0.005740 0.015109
0.28061 7.13093 15.31400 0.011100 -0.056690 -0.042055
0.48745 2.38184 14.55738 -0.013129 -0.015744 0.012750
3.88585 2.18064 15.31400 0.011100 -0.056690 -0.042055
4.09269 7.33213 14.55738 -0.013129 -0.015744 0.012750
1.03926 1.19838 19.89945 -0.002270 -0.032192 0.038269
1.04137 6.93628 21.56379 0.013368 0.052889 0.007585
4.64449 6.14868 19.89945 -0.002270 -0.032192 0.038269
4.64660 1.98598 21.56379 0.013368 0.052889 0.007585
1.99245 0.05018 20.49156 0.000597 -0.007399 0.020597
1.94690 8.17071 21.52826 -0.034044 -0.036589 0.010174
5.59768 5.00047 20.49156 0.000597 -0.007399 0.020597
5.55213 3.22042 21.52826 -0.034044 -0.036589 0.010174
0.82181 4.96707 20.45608 0.028587 -0.004355 0.022168
0.87539 3.24814 21.53773 0.013574 -0.018962 0.006485
4.42705 0.01677 20.45608 0.028587 -0.004355 0.022168
4.48062 8.19844 21.53773 0.013574 -0.018962 0.006485
1.79966 6.09541 19.83241 0.018237 -0.013195 0.035118
1.75307 2.01377 21.74441 -0.009546 0.016491 0.000053
5.40490 1.14511 19.83241 0.018237 -0.013195 0.035118
5.35831 6.96407 21.74441 -0.009546 0.016491 0.000053
2.62413 6.06650 23.08529 -0.017494 0.051347 -0.003154
2.42460 3.21051 18.86118 -0.032015 -0.001229 -0.012100
6.22937 1.11621 23.08529 -0.017494 0.051347 -0.003154
6.02984 8.16080 18.86118 -0.032015 -0.001229 -0.012100
6.35962 9.64605 23.80378 -0.019921 -0.094385 0.048710
0.42288 8.05219 18.85905 0.007358 -0.001769 -0.009773
2.75438 4.69576 23.80378 -0.019921 -0.094385 0.048710
4.02812 3.10190 18.85905 0.007358 -0.001769 -0.009773
-----------------------------------------------------------------------------------
total drift: -0.002565 0.007092 -0.004721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1115404176 eV
energy without entropy= -505.1115404176 energy(sigma->0) = -505.11154042
d Force = 0.6565891E-03[ 0.136E-04, 0.130E-02] d Energy = 0.6324299E-03 0.242E-04
d Force = 0.1245781E+02[ 0.125E+02, 0.124E+02] d Ewald = 0.1245780E+02 0.242E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1397154E-02 (-0.5223388E-01)
number of electron 320.0000006 magnetization
augmentation part 24.2951689 magnetization
free energy = -0.499703176694E+03 energy without entropy= -0.499703176694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1042053E-02 (-0.1203711E-02)
number of electron 320.0000006 magnetization
augmentation part 24.2949525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
0.9158
free energy = -0.499704218747E+03 energy without entropy= -0.499704218747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.8954596E-04 (-0.2802598E-04)
number of electron 320.0000006 magnetization
augmentation part 24.2952379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
0.9262 1.9069
free energy = -0.499704129201E+03 energy without entropy= -0.499704129201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1794170E-04 (-0.2383150E-04)
number of electron 320.0000006 magnetization
augmentation part 24.2953150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
2.1553 0.9239 0.9239
free energy = -0.499704111259E+03 energy without entropy= -0.499704111259E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2883986E-05 (-0.4362725E-05)
number of electron 320.0000006 magnetization
augmentation part 24.2953150 magnetization
free energy = -0.499704108375E+03 energy without entropy= -0.499704108375E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5643 2 -41.5643 3 -44.5580 4 -44.5580 5 -99.9886
6 -96.3895 7 -99.9886 8 -96.3895 9 -79.7383 10 -75.8922
11 -79.7383 12 -75.8922 13 -80.0914 14 -75.8978 15 -80.0914
16 -75.8978 17 -79.3341 18 -76.3548 19 -79.3341 20 -76.3548
21 -79.6817 22 -76.2300 23 -79.6817 24 -76.2300 25 -78.4144
26 -76.8461 27 -78.4144 28 -76.8461 29 -78.4559 30 -76.7799
31 -78.4559 32 -76.7799 33 -77.5659 34 -77.3167 35 -77.5659
36 -77.3167 37 -80.6764 38 -80.6157 39 -80.6764 40 -80.6157
41 -80.6415 42 -80.5372 43 -80.6415 44 -80.5372 45 -81.4423
46 -79.8217 47 -81.4423 48 -79.8217 49 -42.3957 50 -39.6851
51 -42.3957 52 -39.6851 53 -42.1638 54 -39.7817 55 -42.1638
56 -39.7817 57 -42.0318 58 -40.1128 59 -42.0318 60 -40.1128
61 -42.1835 62 -40.0458 63 -42.1835 64 -40.0458 65 -41.5031
66 -39.8309 67 -41.5031 68 -39.8309 69 -40.1060 70 -40.9952
71 -40.1060 72 -40.9952 73 -43.6167 74 -44.0906 75 -43.6167
76 -44.0906 77 -44.0475 78 -43.9685 79 -44.0475 80 -43.9685
81 -44.0459 82 -43.9523 83 -44.0459 84 -43.9523 85 -43.4228
86 -44.0523 87 -43.4228 88 -44.0523 89 -45.2325 90 -43.2166
91 -45.2325 92 -43.2166 93 -45.2779 94 -43.1549 95 -45.2779
96 -43.1549
E-fermi : -2.0123 XC(G=0): -4.1996 alpha+bet : -3.1374
Fermi energy: -2.0123275528
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4365 2.00000
2 -28.4180 2.00000
3 -26.1638 2.00000
4 -26.1505 2.00000
5 -25.6242 2.00000
6 -25.5265 2.00000
7 -25.4317 2.00000
8 -25.3550 2.00000
9 -25.3513 2.00000
10 -25.1142 2.00000
11 -25.0041 2.00000
12 -24.9528 2.00000
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14 -24.8397 2.00000
15 -24.5393 2.00000
16 -24.5337 2.00000
17 -24.2998 2.00000
18 -24.2822 2.00000
19 -24.2610 2.00000
20 -24.2330 2.00000
21 -24.0343 2.00000
22 -23.9442 2.00000
23 -23.2383 2.00000
24 -23.2106 2.00000
25 -23.1293 2.00000
26 -23.1255 2.00000
27 -22.2494 2.00000
28 -22.2390 2.00000
29 -21.8825 2.00000
30 -21.8810 2.00000
31 -21.5995 2.00000
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34 -21.3728 2.00000
35 -20.7985 2.00000
36 -20.6164 2.00000
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38 -20.5178 2.00000
39 -20.4404 2.00000
40 -20.3939 2.00000
41 -14.7367 2.00000
42 -14.3664 2.00000
43 -13.9606 2.00000
44 -13.9257 2.00000
45 -13.7650 2.00000
46 -13.6553 2.00000
47 -13.4006 2.00000
48 -13.0893 2.00000
49 -12.8453 2.00000
50 -12.7507 2.00000
51 -12.7491 2.00000
52 -12.7119 2.00000
53 -12.5280 2.00000
54 -12.4995 2.00000
55 -11.9097 2.00000
56 -11.7429 2.00000
57 -11.7188 2.00000
58 -11.5789 2.00000
59 -11.5375 2.00000
60 -11.1641 2.00000
61 -11.1287 2.00000
62 -11.1255 2.00000
63 -11.0722 2.00000
64 -10.9152 2.00000
65 -10.8393 2.00000
66 -10.8153 2.00000
67 -10.6637 2.00000
68 -10.5989 2.00000
69 -10.4715 2.00000
70 -10.4400 2.00000
71 -10.2893 2.00000
72 -10.2089 2.00000
73 -10.1802 2.00000
74 -10.1226 2.00000
75 -10.1142 2.00000
76 -9.9398 2.00000
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78 -9.7802 2.00000
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84 -9.3282 2.00000
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87 -8.7734 2.00000
88 -8.5714 2.00000
89 -8.4385 2.00000
90 -8.4284 2.00000
91 -8.3904 2.00000
92 -8.3805 2.00000
93 -8.2757 2.00000
94 -8.2707 2.00000
95 -8.2414 2.00000
96 -8.1914 2.00000
97 -8.1763 2.00000
98 -8.0886 2.00000
99 -7.9721 2.00000
100 -7.9003 2.00000
101 -7.8711 2.00000
102 -7.8433 2.00000
103 -7.8331 2.00000
104 -7.8028 2.00000
105 -7.7635 2.00000
106 -7.7391 2.00000
107 -7.6654 2.00000
108 -7.6529 2.00000
109 -7.6382 2.00000
110 -7.5955 2.00000
111 -7.4736 2.00000
112 -7.4619 2.00000
113 -7.4144 2.00000
114 -7.4092 2.00000
115 -7.3304 2.00000
116 -7.1705 2.00000
117 -7.0338 2.00000
118 -6.8917 2.00000
119 -6.8719 2.00000
120 -6.7161 2.00000
121 -6.6497 2.00000
122 -6.6469 2.00000
123 -6.6298 2.00000
124 -6.5689 2.00000
125 -6.4002 2.00000
126 -6.3052 2.00000
127 -6.1777 2.00000
128 -6.1723 2.00000
129 -6.1480 2.00000
130 -6.1037 2.00000
131 -5.9559 2.00000
132 -5.8983 2.00000
133 -5.4098 2.00000
134 -5.3439 2.00000
135 -5.2567 2.00000
136 -5.1862 2.00000
137 -5.1600 2.00000
138 -5.0889 2.00000
139 -4.9560 2.00000
140 -4.7276 2.00000
141 -4.6482 2.00000
142 -4.6088 2.00000
143 -4.4774 2.00000
144 -4.4491 2.00000
145 -4.3184 2.00000
146 -4.3129 2.00000
147 -4.1428 2.00000
148 -4.1374 2.00000
149 -4.1129 2.00000
150 -4.0533 2.00000
151 -3.9832 2.00000
152 -3.9764 2.00000
153 -3.6712 2.00000
154 -3.5841 2.00000
155 -2.6661 2.00000
156 -2.6405 2.00000
157 -2.5730 2.00000
158 -2.4652 2.00000
159 -2.3234 2.00000
160 -2.3101 2.00000
161 -1.2970 0.00000
162 -0.0186 0.00000
163 0.1884 0.00000
164 0.6152 0.00000
165 1.1787 0.00000
166 1.4093 0.00000
167 1.8394 0.00000
168 1.9546 0.00000
169 2.0707 0.00000
170 2.1246 0.00000
171 2.1882 0.00000
172 2.4248 0.00000
173 2.5549 0.00000
174 2.5814 0.00000
175 2.7516 0.00000
176 2.8820 0.00000
177 2.9682 0.00000
178 2.9914 0.00000
179 3.0273 0.00000
180 3.1025 0.00000
181 3.1536 0.00000
182 3.2851 0.00000
183 3.3804 0.00000
184 3.4499 0.00000
185 3.5229 0.00000
186 3.6411 0.00000
187 3.7425 0.00000
188 3.7854 0.00000
189 3.8451 0.00000
190 3.8752 0.00000
191 3.9816 0.00000
192 4.0912 0.00000
193 4.1522 0.00000
194 4.1865 0.00000
195 4.2867 0.00000
196 4.2961 0.00000
197 4.3277 0.00000
198 4.5302 0.00000
199 4.5387 0.00000
200 4.6588 0.00000
201 4.8629 0.00000
202 5.0951 0.00000
203 5.1424 0.00000
204 5.1473 0.00000
205 5.2137 0.00000
206 5.2380 0.00000
207 5.3197 0.00000
208 5.3237 0.00000
209 5.4312 0.00000
210 5.4891 0.00000
211 5.4973 0.00000
212 5.5283 0.00000
213 5.5719 0.00000
214 5.6302 0.00000
215 5.6825 0.00000
216 5.7044 0.00000
217 5.7535 0.00000
218 5.7862 0.00000
219 5.8432 0.00000
220 5.8698 0.00000
221 5.8941 0.00000
222 5.9477 0.00000
223 6.0601 0.00000
224 6.0989 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4298 2.00000
2 -28.4205 2.00000
3 -26.1598 2.00000
4 -26.1532 2.00000
5 -25.6066 2.00000
6 -25.5608 2.00000
7 -25.4076 2.00000
8 -25.3694 2.00000
9 -25.3041 2.00000
10 -25.1852 2.00000
11 -24.9960 2.00000
12 -24.9713 2.00000
13 -24.8578 2.00000
14 -24.8453 2.00000
15 -24.5914 2.00000
16 -24.5807 2.00000
17 -24.3553 2.00000
18 -24.3391 2.00000
19 -24.1294 2.00000
20 -24.1091 2.00000
21 -24.0147 2.00000
22 -23.9505 2.00000
23 -23.2327 2.00000
24 -23.2188 2.00000
25 -23.1281 2.00000
26 -23.1263 2.00000
27 -22.2442 2.00000
28 -22.2392 2.00000
29 -21.9086 2.00000
30 -21.9059 2.00000
31 -21.5631 2.00000
32 -21.4717 2.00000
33 -21.4259 2.00000
34 -21.3661 2.00000
35 -20.7388 2.00000
36 -20.6460 2.00000
37 -20.5840 2.00000
38 -20.5436 2.00000
39 -20.4347 2.00000
40 -20.4136 2.00000
41 -14.7089 2.00000
42 -14.5411 2.00000
43 -13.9526 2.00000
44 -13.9336 2.00000
45 -13.7691 2.00000
46 -13.7024 2.00000
47 -13.2675 2.00000
48 -13.1646 2.00000
49 -12.9959 2.00000
50 -12.9843 2.00000
51 -12.7127 2.00000
52 -12.6893 2.00000
53 -12.4699 2.00000
54 -12.4109 2.00000
55 -11.8451 2.00000
56 -11.8235 2.00000
57 -11.5088 2.00000
58 -11.4407 2.00000
59 -11.4398 2.00000
60 -11.1826 2.00000
61 -11.1346 2.00000
62 -11.1142 2.00000
63 -11.0314 2.00000
64 -10.9630 2.00000
65 -10.8197 2.00000
66 -10.8134 2.00000
67 -10.6949 2.00000
68 -10.5755 2.00000
69 -10.4279 2.00000
70 -10.4036 2.00000
71 -10.2102 2.00000
72 -10.1568 2.00000
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74 -10.1233 2.00000
75 -10.0150 2.00000
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80 -9.6629 2.00000
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83 -9.3892 2.00000
84 -9.3636 2.00000
85 -9.0087 2.00000
86 -8.9518 2.00000
87 -8.7301 2.00000
88 -8.6052 2.00000
89 -8.5116 2.00000
90 -8.4723 2.00000
91 -8.3650 2.00000
92 -8.2909 2.00000
93 -8.2462 2.00000
94 -8.2185 2.00000
95 -8.1869 2.00000
96 -8.1844 2.00000
97 -8.1224 2.00000
98 -8.0470 2.00000
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100 -7.9693 2.00000
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116 -7.3624 2.00000
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118 -6.9349 2.00000
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122 -6.6358 2.00000
123 -6.5544 2.00000
124 -6.5204 2.00000
125 -6.3894 2.00000
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132 -5.9940 2.00000
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164 0.7434 0.00000
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167 1.5879 0.00000
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170 2.1043 0.00000
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196 4.4550 0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288514
Edisp (eV): -5.41013
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81224.47493 81684.71695-88301.11741 -447.16344 247.64517 485.65138
Hartree 86003.99798 86342.62006-80486.03802 -277.27948 110.75884 276.21339
E(xc) -1471.36203 -1470.63045 -1474.00255 -0.72386 0.67234 1.52500
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n-local -842.41383 -835.52032 -858.74897 -2.73557 -2.65728 1.52598
augment 208.04732 208.15538 219.66545 1.40819 -2.64156 -2.32161
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84593 -6.80662 -5.98350 0.13979 -0.11329 0.04592
-------------------------------------------------------------------------------------
Total 6.21582 2.84298 -2.93373 -1.76602 0.63962 -0.31646
in kB 5.36551 2.45407 -2.53240 -1.52443 0.55212 -0.27317
external pressure = 1.76 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
-.198E+02 0.193E+02 0.177E+03 0.426E-13 -.330E-12 -.393E-11 0.198E+02 -.192E+02 -.177E+03 -.987E-02 -.164E-01 -.616E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09092 9.72756 15.14572 -0.007337 0.045874 0.009605
3.48569 4.77726 15.14572 -0.007337 0.045874 0.009605
6.82984 9.16826 21.20594 -0.011513 -0.002698 0.012412
3.22461 4.21796 21.20594 -0.011513 -0.002698 0.012412
3.18871 8.20035 19.00615 -0.008540 0.012438 0.008898
4.02535 1.36400 12.84449 0.038298 0.101007 -0.072409
6.79394 3.25006 19.00615 -0.008540 0.012438 0.008898
0.42011 6.31429 12.84449 0.038298 0.101007 -0.072409
0.82627 2.45281 18.83216 0.073578 0.021773 -0.006168
6.53590 7.06828 12.22235 0.034655 -0.060988 0.015174
4.43150 7.40311 18.83216 0.073578 0.021773 -0.006168
2.93066 2.11798 12.22235 0.034655 -0.060988 0.015174
3.19687 8.69160 20.50442 0.005218 0.038811 -0.073295
4.29143 0.06554 12.22155 -0.018139 -0.008866 0.009471
6.80211 3.74131 20.50442 0.005218 0.038811 -0.073295
0.68619 5.01584 12.22155 -0.018139 -0.008866 0.009471
3.13429 9.39043 18.18388 0.010746 -0.069979 0.110545
3.63128 1.07509 14.31909 0.012930 -0.048093 0.057336
6.73952 4.44014 18.18388 0.010746 -0.069979 0.110545
0.02604 6.02538 14.31909 0.012930 -0.048093 0.057336
2.02026 7.30479 18.84427 -0.076725 0.001207 -0.021854
5.26759 2.21503 12.88546 0.007771 0.000707 0.005817
5.62549 2.35450 18.84427 -0.076725 0.001207 -0.021854
1.66235 7.16532 12.88546 0.007771 0.000707 0.005817
1.16871 0.61171 16.62689 -0.020530 -0.012538 0.021169
5.65871 8.68030 14.04307 -0.018436 0.010076 -0.014383
4.77395 5.56200 16.62689 -0.020530 -0.012538 0.021169
2.05348 3.73000 14.04307 -0.018436 0.010076 -0.014383
1.84038 4.97680 16.49585 -0.012582 0.012731 0.008329
4.96157 4.67823 13.83621 -0.031138 -0.076565 -0.028644
5.44561 0.02650 16.49585 -0.012582 0.012731 0.008329
1.35634 9.62852 13.83621 -0.031138 -0.076565 -0.028644
0.62925 7.84622 15.98247 -0.024617 0.022881 0.052460
6.86090 1.92978 14.81467 0.026973 0.003171 -0.019285
4.23449 2.89593 15.98247 -0.024617 0.022881 0.052460
3.25566 6.88008 14.81467 0.026973 0.003171 -0.019285
1.18281 0.59476 20.69615 -0.002946 0.051580 -0.038578
1.10125 7.84824 21.95760 0.039336 -0.027969 -0.015695
4.78804 5.54505 20.69615 -0.002946 0.051580 -0.038578
4.70649 2.89795 21.95760 0.039336 -0.027969 -0.015695
1.63632 5.50844 20.64803 -0.012812 0.040802 -0.006612
1.72349 2.97335 21.98632 -0.024856 -0.033033 -0.020394
5.24156 0.55814 20.64803 -0.012812 0.040802 -0.006612
5.32872 7.92364 21.98632 -0.024856 -0.033033 -0.020394
3.14020 5.23910 23.09681 0.014625 0.041131 -0.022714
3.24341 3.41604 19.36926 0.035212 0.003148 0.002210
6.74544 0.28881 23.09681 0.014625 0.041131 -0.022714
6.84864 8.36634 19.36926 0.035212 0.003148 0.002210
1.02079 1.44088 17.11175 0.001304 0.017420 -0.022582
6.04230 8.01760 13.36477 0.005262 -0.026090 0.017155
4.62602 6.39117 17.11175 0.001304 0.017420 -0.022582
2.43706 3.06731 13.36477 0.005262 -0.026090 0.017155
1.88654 0.13557 17.08972 -0.008066 0.008091 0.009269
5.09708 9.22579 13.39306 0.000193 -0.014310 -0.008506
5.49178 5.08587 17.08972 -0.008066 0.008091 0.009269
1.49185 4.27550 13.39306 0.000193 -0.014310 -0.008506
1.11404 4.68849 15.90296 -0.027588 0.039227 -0.076246
5.81473 5.16876 13.98225 0.031664 0.019793 0.024080
4.71927 9.63878 15.90296 -0.027588 0.039227 -0.076246
2.20950 0.21846 13.98225 0.031664 0.019793 0.024080
1.61663 5.91433 16.66945 0.008724 0.013122 0.013282
5.12551 3.87527 13.27074 -0.024082 0.027016 0.021719
5.22186 0.96404 16.66945 0.008724 0.013122 0.013282
1.52028 8.82556 13.27074 -0.024082 0.027016 0.021719
1.56760 7.91424 15.69654 0.013038 -0.029517 -0.022936
6.24643 2.02955 13.98307 -0.004886 -0.008547 0.012892
5.17284 2.96395 15.69654 0.013038 -0.029517 -0.022936
2.64120 6.97985 13.98307 -0.004886 -0.008547 0.012892
0.28015 7.13033 15.31444 0.017319 -0.041819 -0.030621
0.48768 2.38216 14.55701 -0.003620 -0.009983 0.010531
3.88539 2.18003 15.31444 0.017319 -0.041819 -0.030621
4.09292 7.33245 14.55701 -0.003620 -0.009983 0.010531
1.03977 1.19855 19.89914 -0.009686 -0.020928 0.028155
1.04110 6.93632 21.56360 0.013062 0.044103 0.002998
4.64500 6.14884 19.89914 -0.009686 -0.020928 0.028155
4.64634 1.98603 21.56360 0.013062 0.044103 0.002998
1.99221 0.05043 20.49180 -0.013111 -0.000312 0.026223
1.94727 8.17010 21.52882 -0.027847 -0.031756 0.002162
5.59744 5.00072 20.49180 -0.013111 -0.000312 0.026223
5.55250 3.21980 21.52882 -0.027847 -0.031756 0.002162
0.82247 4.96712 20.45684 0.016043 -0.010045 0.013882
0.87499 3.24814 21.53832 0.017090 -0.021168 0.004888
4.42770 0.01683 20.45684 0.016043 -0.010045 0.013882
4.48022 8.19843 21.53832 0.017090 -0.021168 0.004888
1.79983 6.09579 19.83337 0.020293 -0.004765 0.012852
1.75306 2.01382 21.74429 -0.010782 0.011839 -0.003099
5.40507 1.14549 19.83337 0.020293 -0.004765 0.012852
5.35829 6.96411 21.74429 -0.010782 0.011839 -0.003099
2.62333 6.06596 23.08568 -0.010972 0.043688 -0.005320
2.42487 3.21052 18.86160 -0.038622 -0.001713 -0.011990
6.22856 1.11567 23.08568 -0.010972 0.043688 -0.005320
6.03010 8.16081 18.86160 -0.038622 -0.001713 -0.011990
6.35961 9.64505 23.80406 -0.000393 -0.069638 0.014411
0.42279 8.05275 18.85841 0.006494 -0.000313 -0.006593
2.75437 4.69475 23.80406 -0.000393 -0.069638 0.014411
4.02803 3.10245 18.85841 0.006494 -0.000313 -0.006593
-----------------------------------------------------------------------------------
total drift: -0.004059 -0.004321 0.004973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1142341100 eV
energy without entropy= -505.1142341100 energy(sigma->0) = -505.11423411
d Force = 0.2687820E-02[ 0.230E-02, 0.308E-02] d Energy = 0.2693692E-02-0.587E-05
d Force =-0.1157484E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1157484E+02-0.461E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002694 1 .order -0.002688 -0.003080 -0.002296
(g-gl).g = 0.215E-01 g.g = 0.212E-01 gl.gl = 0.168E-01
g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho =-0.529E-04
gamma = 1.27777
trial = 0.14596
opt step = 0.57317 (harmonic = 0.57317) maximal distance =0.01561783
next E = -505.117588 (d E = -0.00605)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5872630E-02 (-0.4463196E+00)
number of electron 320.0000012 magnetization
augmentation part 24.2960139 magnetization
free energy = -0.499698238629E+03 energy without entropy= -0.499698238629E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.8872496E-02 (-0.1013083E-01)
number of electron 320.0000012 magnetization
augmentation part 24.2959789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
0.9363
free energy = -0.499707111125E+03 energy without entropy= -0.499707111125E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6851943E-03 (-0.2295917E-03)
number of electron 320.0000012 magnetization
augmentation part 24.2963144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
0.9362 1.9557
free energy = -0.499706425931E+03 energy without entropy= -0.499706425931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1458577E-03 (-0.2223144E-03)
number of electron 320.0000012 magnetization
augmentation part 24.2964211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.1420 0.8887 0.8887
free energy = -0.499706280073E+03 energy without entropy= -0.499706280073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3651617E-04 (-0.4164887E-04)
number of electron 320.0000012 magnetization
augmentation part 24.2961878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.3460 0.8584 0.9995 0.9995
free energy = -0.499706243557E+03 energy without entropy= -0.499706243557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3620968E-05 (-0.8407173E-05)
number of electron 320.0000012 magnetization
augmentation part 24.2961878 magnetization
free energy = -0.499706239936E+03 energy without entropy= -0.499706239936E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3972 7 -99.9714 8 -96.3972 9 -79.6907 10 -75.9151
11 -79.6907 12 -75.9151 13 -80.0785 14 -75.9047 15 -80.0785
16 -75.9047 17 -79.3381 18 -76.3559 19 -79.3381 20 -76.3559
21 -79.6684 22 -76.2301 23 -79.6684 24 -76.2301 25 -78.4035
26 -76.8363 27 -78.4035 28 -76.8363 29 -78.4352 30 -76.7830
31 -78.4352 32 -76.7830 33 -77.5500 34 -77.3042 35 -77.5500
36 -77.3042 37 -80.6593 38 -80.6123 39 -80.6593 40 -80.6123
41 -80.6450 42 -80.5330 43 -80.6450 44 -80.5330 45 -81.4386
46 -79.8102 47 -81.4386 48 -79.8102 49 -42.3731 50 -39.6926
51 -42.3731 52 -39.6926 53 -42.1615 54 -39.7841 55 -42.1615
56 -39.7841 57 -41.9785 58 -40.0967 59 -41.9785 60 -40.0967
61 -42.1762 62 -40.0791 63 -42.1762 64 -40.0791 65 -41.4743
66 -39.8293 67 -41.4743 68 -39.8293 69 -40.0735 70 -40.9914
71 -40.0735 72 -40.9914 73 -43.6009 74 -44.1012 75 -43.6009
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81 -44.0614 82 -43.9458 83 -44.0614 84 -43.9458 85 -43.4443
86 -44.0494 87 -43.4443 88 -44.0494 89 -45.2215 90 -43.1980
91 -45.2215 92 -43.1980 93 -45.2410 94 -43.1438 95 -45.2410
96 -43.1438
E-fermi : -2.0049 XC(G=0): -4.2048 alpha+bet : -3.1374
Fermi energy: -2.0048748967
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288514
Edisp (eV): -5.41115
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81257.68607 81721.94689-88337.73839 -449.76333 246.03905 490.45710
Hartree 86040.49155 86381.31254-80524.30784 -279.60020 110.23648 278.69288
E(xc) -1471.37782 -1470.64986 -1474.02734 -0.72423 0.67215 1.53260
Local ************************164501.27296 706.19292 -316.81550 -730.36711
n-local -842.40126 -835.50944 -858.78960 -2.65468 -2.72580 1.62642
augment 208.04033 208.16063 219.68366 1.41326 -2.66024 -2.31182
Kinetic 6084.35211 6074.40532 6264.42366 23.17564 -34.18970 -39.78319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84981 -6.81167 -5.97929 0.13892 -0.11290 0.04670
-------------------------------------------------------------------------------------
Total 6.07244 3.06093 -2.72354 -1.82171 0.44356 -0.10642
in kB 5.24175 2.64220 -2.35097 -1.57250 0.38288 -0.09186
external pressure = 1.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.400E+02 -.697E+02 -.191E+03 -.443E+02 0.769E+02 0.191E+03 0.429E+01 -.716E+01 0.206E+00 -.146E-03 0.183E-03 0.146E-02
0.394E+02 0.112E+02 -.389E+01 -.461E+02 -.128E+02 -.234E+00 0.668E+01 0.162E+01 0.408E+01 0.985E-04 0.593E-04 0.476E-03
0.400E+02 -.697E+02 -.191E+03 -.443E+02 0.769E+02 0.191E+03 0.429E+01 -.716E+01 0.206E+00 -.146E-03 0.183E-03 0.146E-02
0.394E+02 0.112E+02 -.389E+01 -.461E+02 -.128E+02 -.234E+00 0.668E+01 0.162E+01 0.408E+01 0.980E-04 0.588E-04 0.476E-03
0.310E+02 0.446E+02 -.248E+03 -.341E+02 -.494E+02 0.254E+03 0.314E+01 0.485E+01 -.606E+01 -.133E-03 -.868E-04 0.142E-02
-.336E+02 0.196E+02 -.552E+01 0.399E+02 -.221E+02 0.140E+01 -.630E+01 0.248E+01 0.409E+01 0.119E-03 -.318E-04 0.439E-03
0.310E+02 0.446E+02 -.248E+03 -.341E+02 -.494E+02 0.254E+03 0.314E+01 0.485E+01 -.606E+01 -.133E-03 -.867E-04 0.142E-02
-.336E+02 0.196E+02 -.552E+01 0.399E+02 -.221E+02 0.140E+01 -.630E+01 0.248E+01 0.409E+01 0.119E-03 -.311E-04 0.440E-03
-----------------------------------------------------------------------------------------------
-.217E+02 0.190E+02 0.177E+03 -.377E-12 -.753E-12 -.589E-12 0.217E+02 -.189E+02 -.176E+03 -.776E-02 -.462E-01 -.163E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08918 9.72748 15.14698 -0.001732 0.050765 0.008128
3.48394 4.77719 15.14698 -0.001732 0.050765 0.008128
6.82885 9.16784 21.20553 0.005174 0.006079 0.007980
3.22362 4.21754 21.20553 0.005174 0.006079 0.007980
3.18684 8.20270 19.00555 0.164492 -0.160273 0.054726
4.02673 1.36072 12.84577 0.125489 0.030116 0.010461
6.79208 3.25241 19.00555 0.164492 -0.160273 0.054726
0.42149 6.31102 12.84577 0.125489 0.030116 0.010461
0.82746 2.45378 18.83247 -0.005986 0.100949 -0.001638
6.53652 7.06143 12.22573 -0.026771 -0.024422 -0.049292
4.43270 7.40408 18.83247 -0.005986 0.100949 -0.001638
2.93129 2.11113 12.22573 -0.026771 -0.024422 -0.049292
3.19566 8.69023 20.50520 -0.004222 0.066878 -0.080433
4.29531 0.06114 12.22511 -0.038582 0.024704 -0.001617
6.80090 3.73994 20.50520 -0.004222 0.066878 -0.080433
0.69007 5.01144 12.22511 -0.038582 0.024704 -0.001617
3.13338 9.39129 18.18420 0.000708 0.003792 0.076547
3.63347 1.07149 14.32242 0.012266 -0.042856 0.029523
6.73862 4.44100 18.18420 0.000708 0.003792 0.076547
0.02824 6.02178 14.32242 0.012266 -0.042856 0.029523
2.02258 7.30368 18.84193 -0.129601 0.003709 -0.020267
5.26757 2.21327 12.88710 -0.009335 -0.000957 -0.014450
5.62782 2.35338 18.84193 -0.129601 0.003709 -0.020267
1.66234 7.16357 12.88710 -0.009335 -0.000957 -0.014450
1.16461 0.61078 16.63019 -0.040769 0.018345 0.020578
5.66233 8.67711 14.04065 0.001207 0.008950 0.031130
4.76984 5.56107 16.63019 -0.040769 0.018345 0.020578
2.05710 3.72682 14.04065 0.001207 0.008950 0.031130
1.83570 4.97857 16.48773 -0.078063 -0.043221 -0.042334
4.96146 4.67635 13.83892 0.017100 0.027943 0.018010
5.44094 0.02828 16.48773 -0.078063 -0.043221 -0.042334
1.35622 9.62664 13.83892 0.017100 0.027943 0.018010
0.62675 7.84812 15.98427 0.011137 -0.027183 -0.006414
6.86135 1.93333 14.81453 0.016463 -0.021974 0.004187
4.23199 2.89782 15.98427 0.011137 -0.027183 -0.006414
3.25612 6.88363 14.81453 0.016463 -0.021974 0.004187
1.18109 0.59664 20.69573 0.058290 -0.007944 -0.018651
1.10077 7.84797 21.95535 0.013097 -0.010342 0.028339
4.78632 5.54693 20.69573 0.058290 -0.007944 -0.018651
4.70600 2.89768 21.95535 0.013097 -0.010342 0.028339
1.63757 5.50836 20.64729 0.005803 0.025723 0.073335
1.72407 2.97337 21.98514 -0.035683 -0.014105 -0.008114
5.24280 0.55807 20.64729 0.005803 0.025723 0.073335
5.32931 7.92367 21.98514 -0.035683 -0.014105 -0.008114
3.14091 5.23861 23.09602 -0.060497 -0.007401 0.085930
3.24445 3.41826 19.36926 0.049305 -0.010495 -0.018768
6.74614 0.28831 23.09602 -0.060497 -0.007401 0.085930
6.84968 8.36855 19.36926 0.049305 -0.010495 -0.018768
1.02279 1.44506 17.10903 0.001709 0.000201 -0.031350
6.04692 8.01556 13.36313 0.002070 -0.036260 0.015588
4.62802 6.39535 17.10903 0.001709 0.000201 -0.031350
2.44169 3.06526 13.36313 0.002070 -0.036260 0.015588
1.88380 0.13663 17.09181 0.007072 -0.002745 0.016187
5.10122 9.22251 13.39180 -0.021353 0.003178 -0.031620
5.48903 5.08692 17.09181 0.007072 -0.002745 0.016187
1.49598 4.27222 13.39180 -0.021353 0.003178 -0.031620
1.10844 4.70013 15.88754 0.036858 0.069361 -0.022808
5.81679 5.16698 13.98270 -0.022499 -0.003041 0.028957
4.71367 9.65043 15.88754 0.036858 0.069361 -0.022808
2.21155 0.21668 13.98270 -0.022499 -0.003041 0.028957
1.61569 5.91450 16.67059 0.005539 0.040140 0.018930
5.12429 3.87690 13.27255 -0.015102 -0.042855 -0.025272
5.22093 0.96420 16.67059 0.005539 0.040140 0.018930
1.51905 8.82719 13.27255 -0.015102 -0.042855 -0.025272
1.56643 7.91575 15.69807 -0.041971 -0.032003 -0.004246
6.24662 2.03343 13.98407 -0.008313 -0.016986 0.007702
5.17167 2.96545 15.69807 -0.041971 -0.032003 -0.004246
2.64138 6.98372 13.98407 -0.008313 -0.016986 0.007702
0.27880 7.12856 15.31571 0.035564 0.002493 0.004514
0.48835 2.38310 14.55592 0.024301 0.006671 0.004550
3.88404 2.17826 15.31571 0.035564 0.002493 0.004514
4.09359 7.33340 14.55592 0.024301 0.006671 0.004550
1.04127 1.19903 19.89821 -0.031310 0.011603 -0.001045
1.04033 6.93645 21.56303 0.011951 0.017312 -0.010404
4.64650 6.14932 19.89821 -0.031310 0.011603 -0.001045
4.64557 1.98615 21.56303 0.011951 0.017312 -0.010404
1.99150 0.05116 20.49250 -0.052820 0.019595 0.042797
1.94836 8.16830 21.53046 -0.009079 -0.017873 -0.021256
5.59673 5.00145 20.49250 -0.052820 0.019595 0.042797
5.55360 3.21800 21.53046 -0.009079 -0.017873 -0.021256
0.82439 4.96729 20.45908 -0.020752 -0.027299 -0.009997
0.87381 3.24812 21.54003 0.027125 -0.028066 0.000215
4.42962 0.01699 20.45908 -0.020752 -0.027299 -0.009997
4.47905 8.19842 21.54003 0.027125 -0.028066 0.000215
1.80032 6.09689 19.83620 0.026525 0.020097 -0.052347
1.75303 2.01396 21.74393 -0.014500 -0.002682 -0.012351
5.40556 1.14659 19.83620 0.026525 0.020097 -0.052347
5.35826 6.96425 21.74393 -0.014500 -0.002682 -0.012351
2.62097 6.06438 23.08681 0.008066 0.020627 -0.011412
2.42566 3.21055 18.86284 -0.058003 -0.003456 -0.011208
6.22620 1.11408 23.08681 0.008066 0.020627 -0.011412
6.03089 8.16084 18.86284 -0.058003 -0.003456 -0.011208
6.35958 9.64211 23.80486 0.055966 0.001219 -0.084303
0.42253 8.05437 18.85653 0.003668 0.003990 0.003282
2.75434 4.69181 23.80486 0.055966 0.001219 -0.084303
4.02776 3.10408 18.85653 0.003668 0.003990 0.003282
-----------------------------------------------------------------------------------
total drift: -0.006896 0.005547 -0.005275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1173860590 eV
energy without entropy= -505.1173860590 energy(sigma->0) = -505.11738606
d Force = 0.3166250E-02[-0.387E-03, 0.672E-02] d Energy = 0.3151949E-02 0.143E-04
d Force =-0.3382014E+02[-0.338E+02,-0.339E+02] d Ewald =-0.3382005E+02-0.943E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1046586E-02 (-0.1099066E+00)
number of electron 320.0000015 magnetization
augmentation part 24.2973846 magnetization
free energy = -0.499707290143E+03 energy without entropy= -0.499707290143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2166272E-02 (-0.2435942E-02)
number of electron 320.0000015 magnetization
augmentation part 24.2970352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
0.9521
free energy = -0.499709456416E+03 energy without entropy= -0.499709456416E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1603885E-03 (-0.5294189E-04)
number of electron 320.0000015 magnetization
augmentation part 24.2974578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
0.9745 1.8802
free energy = -0.499709296027E+03 energy without entropy= -0.499709296027E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3721465E-04 (-0.5352994E-04)
number of electron 320.0000015 magnetization
augmentation part 24.2976884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.0465 0.9327 0.9327
free energy = -0.499709258813E+03 energy without entropy= -0.499709258813E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8697112E-05 (-0.1109523E-04)
number of electron 320.0000015 magnetization
augmentation part 24.2974774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.3024 0.8738 1.0141 1.0141
free energy = -0.499709250116E+03 energy without entropy= -0.499709250116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2410525E-06 (-0.1968080E-05)
number of electron 320.0000015 magnetization
augmentation part 24.2974774 magnetization
free energy = -0.499709250357E+03 energy without entropy= -0.499709250357E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5472 2 -41.5472 3 -44.5411 4 -44.5411 5 -99.9605
6 -96.4009 7 -99.9605 8 -96.4009 9 -79.6899 10 -75.9181
11 -79.6899 12 -75.9181 13 -80.0698 14 -75.9080 15 -80.0698
16 -75.9080 17 -79.3195 18 -76.3514 19 -79.3195 20 -76.3514
21 -79.6535 22 -76.2442 23 -79.6535 24 -76.2442 25 -78.3970
26 -76.8278 27 -78.3970 28 -76.8278 29 -78.4208 30 -76.7834
31 -78.4208 32 -76.7834 33 -77.5394 34 -77.2991 35 -77.5394
36 -77.2991 37 -80.6545 38 -80.6106 39 -80.6545 40 -80.6106
41 -80.6403 42 -80.5331 43 -80.6403 44 -80.5331 45 -81.4364
46 -79.8019 47 -81.4364 48 -79.8019 49 -42.3688 50 -39.6884
51 -42.3688 52 -39.6884 53 -42.1509 54 -39.7784 55 -42.1509
56 -39.7784 57 -41.9613 58 -40.0913 59 -41.9613 60 -40.0913
61 -42.1596 62 -40.0893 63 -42.1596 64 -40.0893 65 -41.4633
66 -39.8320 67 -41.4633 68 -39.8320 69 -40.0576 70 -40.9872
71 -40.0576 72 -40.9872 73 -43.6000 74 -44.1052 75 -43.6000
76 -44.1052 77 -44.0194 78 -43.9709 79 -44.0194 80 -43.9709
81 -44.0566 82 -43.9499 83 -44.0566 84 -43.9499 85 -43.4385
86 -44.0506 87 -43.4385 88 -44.0506 89 -45.2174 90 -43.1817
91 -45.2174 92 -43.1817 93 -45.2429 94 -43.1386 95 -45.2429
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288508
Edisp (eV): -5.41161
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81273.40556 81736.95759-88353.97052 -451.58135 247.09472 492.86678
Hartree 86055.50861 86397.06647-80539.73643 -280.84549 110.35034 280.09157
E(xc) -1471.39585 -1470.66978 -1474.05244 -0.72391 0.67329 1.53821
Local ************************164532.73592 709.23470 -317.80819 -734.09489
n-local -842.35659 -835.57899 -858.89586 -2.65478 -2.67659 1.66471
augment 208.03772 208.17016 219.70180 1.40657 -2.66877 -2.31842
Kinetic 6084.13325 6074.53081 6264.80406 23.08145 -34.38393 -39.93458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84902 -6.81311 -5.97763 0.13856 -0.11224 0.04684
-------------------------------------------------------------------------------------
Total 6.16684 3.09886 -2.65245 -1.94424 0.46864 -0.13977
in kB 5.32323 2.67494 -2.28960 -1.67827 0.40453 -0.12065
external pressure = 1.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.271E+02 0.259E+02 0.773E+02 -.292E+02 -.299E+02 -.809E+02 0.211E+01 0.398E+01 0.359E+01 -.152E-03 -.195E-03 -.154E-02
-.593E+02 -.323E+02 0.115E+03 0.661E+02 0.360E+02 -.117E+03 -.684E+01 -.366E+01 0.203E+01 -.674E-04 -.619E-04 -.169E-02
0.125E+01 -.205E+02 -.457E+02 -.230E+01 0.248E+02 0.401E+02 0.103E+01 -.426E+01 0.559E+01 0.327E-04 -.472E-04 0.104E-02
0.194E+02 0.610E+02 -.143E+03 -.199E+02 -.680E+02 0.140E+03 0.532E+00 0.705E+01 0.293E+01 -.391E-04 0.191E-03 0.111E-02
0.125E+01 -.205E+02 -.457E+02 -.230E+01 0.248E+02 0.401E+02 0.103E+01 -.426E+01 0.559E+01 0.329E-04 -.471E-04 0.104E-02
0.194E+02 0.610E+02 -.143E+03 -.199E+02 -.680E+02 0.140E+03 0.532E+00 0.705E+01 0.293E+01 -.391E-04 0.191E-03 0.111E-02
-.484E+02 0.150E+02 -.109E+03 0.545E+02 -.191E+02 0.107E+03 -.610E+01 0.410E+01 0.142E+01 -.179E-04 0.351E-04 0.983E-03
-.488E+02 -.201E+02 -.151E+03 0.550E+02 0.226E+02 0.148E+03 -.628E+01 -.244E+01 0.302E+01 -.173E-03 -.113E-03 0.110E-02
-.484E+02 0.150E+02 -.109E+03 0.545E+02 -.191E+02 0.107E+03 -.610E+01 0.410E+01 0.142E+01 -.180E-04 0.352E-04 0.983E-03
-.488E+02 -.201E+02 -.151E+03 0.550E+02 0.226E+02 0.148E+03 -.628E+01 -.244E+01 0.302E+01 -.173E-03 -.113E-03 0.110E-02
0.488E+02 0.154E+02 -.106E+03 -.550E+02 -.196E+02 0.105E+03 0.619E+01 0.411E+01 0.133E+01 -.503E-04 -.726E-04 0.104E-02
0.504E+02 -.160E+02 -.148E+03 -.568E+02 0.182E+02 0.145E+03 0.640E+01 -.213E+01 0.324E+01 0.180E-03 -.971E-04 0.113E-02
0.488E+02 0.154E+02 -.106E+03 -.550E+02 -.196E+02 0.105E+03 0.619E+01 0.411E+01 0.133E+01 -.501E-04 -.728E-04 0.104E-02
0.504E+02 -.160E+02 -.148E+03 -.568E+02 0.182E+02 0.145E+03 0.640E+01 -.213E+01 0.324E+01 0.180E-03 -.971E-04 0.113E-02
-.248E+01 -.153E+02 -.428E+02 0.364E+01 0.193E+02 0.373E+02 -.115E+01 -.393E+01 0.542E+01 0.218E-04 -.157E-04 0.103E-02
-.144E+02 0.682E+02 -.159E+03 0.146E+02 -.758E+02 0.158E+03 -.266E+00 0.762E+01 0.180E+01 0.453E-04 0.130E-03 0.105E-02
-.248E+01 -.153E+02 -.428E+02 0.364E+01 0.193E+02 0.373E+02 -.115E+01 -.393E+01 0.542E+01 0.219E-04 -.158E-04 0.103E-02
-.144E+02 0.682E+02 -.159E+03 0.146E+02 -.758E+02 0.158E+03 -.266E+00 0.762E+01 0.180E+01 0.453E-04 0.130E-03 0.105E-02
0.401E+02 -.697E+02 -.191E+03 -.444E+02 0.768E+02 0.191E+03 0.430E+01 -.715E+01 0.207E+00 0.165E-04 -.312E-04 0.864E-03
0.393E+02 0.112E+02 -.403E+01 -.460E+02 -.128E+02 -.525E-01 0.666E+01 0.163E+01 0.406E+01 0.125E-04 -.620E-04 0.491E-03
0.401E+02 -.697E+02 -.191E+03 -.444E+02 0.768E+02 0.191E+03 0.430E+01 -.715E+01 0.207E+00 0.164E-04 -.312E-04 0.864E-03
0.393E+02 0.112E+02 -.403E+01 -.460E+02 -.128E+02 -.525E-01 0.666E+01 0.163E+01 0.406E+01 0.122E-04 -.622E-04 0.491E-03
0.310E+02 0.447E+02 -.248E+03 -.341E+02 -.496E+02 0.254E+03 0.314E+01 0.487E+01 -.606E+01 0.497E-05 0.232E-04 0.623E-03
-.336E+02 0.197E+02 -.542E+01 0.399E+02 -.222E+02 0.128E+01 -.631E+01 0.248E+01 0.410E+01 -.565E-04 0.801E-04 0.628E-03
0.310E+02 0.447E+02 -.248E+03 -.341E+02 -.496E+02 0.254E+03 0.314E+01 0.487E+01 -.606E+01 0.504E-05 0.232E-04 0.623E-03
-.336E+02 0.197E+02 -.542E+01 0.399E+02 -.222E+02 0.128E+01 -.631E+01 0.248E+01 0.410E+01 -.564E-04 0.804E-04 0.628E-03
-----------------------------------------------------------------------------------------------
-.221E+02 0.189E+02 0.176E+03 -.156E-12 -.313E-12 0.444E-12 0.221E+02 -.189E+02 -.176E+03 -.577E-02 -.137E-01 -.100E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08833 9.72792 15.14766 0.000044 0.048044 0.008107
3.48309 4.77762 15.14766 0.000044 0.048044 0.008107
6.82843 9.16769 21.20541 0.012410 0.010133 0.005143
3.22319 4.21740 21.20541 0.012410 0.010133 0.005143
3.18748 8.20234 19.00577 0.095916 -0.121462 0.027565
4.02855 1.35944 12.84647 0.067591 -0.010486 0.042811
6.79271 3.25204 19.00577 0.095916 -0.121462 0.027565
0.42331 6.30974 12.84647 0.067591 -0.010486 0.042811
0.82798 2.45518 18.83261 0.023061 0.076140 -0.002694
6.53657 7.05794 12.22687 -0.018579 -0.020760 -0.053600
4.43321 7.40547 18.83261 0.023061 0.076140 -0.002694
2.93134 2.10765 12.22687 -0.018579 -0.020760 -0.053600
3.19504 8.69020 20.50482 0.001617 0.061190 -0.059377
4.29680 0.05928 12.22679 -0.032981 0.030494 -0.009552
6.80028 3.73990 20.50482 0.001617 0.061190 -0.059377
0.69156 5.00957 12.22679 -0.032981 0.030494 -0.009552
3.13296 9.39174 18.18506 0.003714 -0.008374 0.079430
3.63463 1.06938 14.32427 0.024191 -0.031025 0.002115
6.73819 4.44144 18.18506 0.003714 -0.008374 0.079430
0.02939 6.01968 14.32427 0.024191 -0.031025 0.002115
2.02249 7.30318 18.84063 -0.095570 0.011938 -0.007156
5.26748 2.21243 12.88774 0.014111 0.016982 -0.021819
5.62772 2.35289 18.84063 -0.095570 0.011938 -0.007156
1.66224 7.16272 12.88774 0.014111 0.016982 -0.021819
1.16228 0.61050 16.63196 -0.035652 0.009995 0.021284
5.66406 8.67568 14.03979 0.005819 0.008513 0.034290
4.76751 5.56080 16.63196 -0.035652 0.009995 0.021284
2.05883 3.72539 14.03979 0.005819 0.008513 0.034290
1.83276 4.97901 16.48347 -0.072803 -0.022294 -0.029185
4.96156 4.67572 13.84037 0.026274 0.043312 0.021769
5.43799 0.02872 16.48347 -0.072803 -0.022294 -0.029185
1.35633 9.62601 13.84037 0.026274 0.043312 0.021769
0.62566 7.84876 15.98507 0.013036 -0.045289 -0.025162
6.86172 1.93482 14.81451 0.010439 -0.028667 0.006025
4.23090 2.89847 15.98507 0.013036 -0.045289 -0.025162
3.25648 6.88511 14.81451 0.010439 -0.028667 0.006025
1.18081 0.59746 20.69536 0.044441 -0.005915 -0.002930
1.10066 7.84775 21.95454 0.002473 0.004812 0.048278
4.78605 5.54775 20.69536 0.044441 -0.005915 -0.002930
4.70589 2.89746 21.95454 0.002473 0.004812 0.048278
1.63821 5.50857 20.64761 0.002222 0.017882 0.084595
1.72402 2.97326 21.98451 -0.022024 -0.007786 0.006094
5.24345 0.55827 20.64761 0.002222 0.017882 0.084595
5.32925 7.92355 21.98451 -0.022024 -0.007786 0.006094
3.14068 5.23830 23.09644 -0.057012 0.006431 0.072657
3.24540 3.41922 19.36909 0.002184 -0.013826 -0.029560
6.74591 0.28801 23.09644 -0.057012 0.006431 0.072657
6.85063 8.36951 19.36909 0.002184 -0.013826 -0.029560
1.02375 1.44705 17.10745 0.000429 0.005779 -0.030348
6.04914 8.01425 13.36250 -0.001936 -0.035843 0.018773
4.62899 6.39734 17.10745 0.000429 0.005779 -0.030348
2.44391 3.06396 13.36250 -0.001936 -0.035843 0.018773
1.88256 0.13710 17.09295 0.004289 -0.001850 0.014051
5.10299 9.22098 13.39091 -0.023540 0.003348 -0.032972
5.48779 5.08740 17.09295 0.004289 -0.001850 0.014051
1.49775 4.27069 13.39091 -0.023540 0.003348 -0.032972
1.10612 4.70631 15.87999 0.028026 0.070351 -0.027389
5.81756 5.16610 13.98318 -0.031391 -0.005982 0.030933
4.71135 9.65661 15.87999 0.028026 0.070351 -0.027389
2.21232 0.21580 13.98318 -0.031391 -0.005982 0.030933
1.61530 5.91495 16.67131 0.008723 0.019837 0.015540
5.12356 3.87728 13.27318 -0.013479 -0.048715 -0.030008
5.22053 0.96465 16.67131 0.008723 0.019837 0.015540
1.51833 8.82757 13.27318 -0.013479 -0.048715 -0.030008
1.56548 7.91617 15.69876 -0.047356 -0.029327 0.001187
6.24663 2.03511 13.98462 -0.000393 -0.020248 0.013597
5.17072 2.96587 15.69876 -0.047356 -0.029327 0.001187
2.64139 6.98541 13.98462 -0.000393 -0.020248 0.013597
0.27849 7.12774 15.31636 0.038035 0.016675 0.017003
0.48889 2.38361 14.55544 0.031171 0.011830 0.002930
3.88373 2.17744 15.31636 0.038035 0.016675 0.017003
4.09413 7.33391 14.55544 0.031171 0.011830 0.002930
1.04169 1.19937 19.89777 -0.032120 0.013952 -0.007253
1.04008 6.93667 21.56267 0.009879 -0.002352 -0.018760
4.64693 6.14966 19.89777 -0.032120 0.013952 -0.007253
4.64531 1.98637 21.56267 0.009879 -0.002352 -0.018760
1.99067 0.05168 20.49322 -0.037138 0.008947 0.034336
1.94880 8.16728 21.53105 0.000000 -0.009720 -0.030989
5.59591 5.00198 20.49322 -0.037138 0.008947 0.034336
5.55403 3.21698 21.53105 0.000000 -0.009720 -0.030989
0.82511 4.96711 20.46005 -0.021270 -0.023347 -0.016015
0.87351 3.24786 21.54085 0.013104 -0.023340 -0.009495
4.43035 0.01681 20.46005 -0.021270 -0.023347 -0.016015
4.47874 8.19815 21.54085 0.013104 -0.023340 -0.009495
1.80080 6.09760 19.83706 0.024924 0.023317 -0.065401
1.75288 2.01400 21.74365 -0.015143 -0.013215 -0.016750
5.40604 1.14730 19.83706 0.024924 0.023317 -0.065401
5.35811 6.96429 21.74365 -0.015143 -0.013215 -0.016750
2.61992 6.06382 23.08725 0.012152 0.009141 -0.009318
2.42549 3.21053 18.86332 -0.030768 0.004518 0.005473
6.22515 1.11352 23.08725 0.012152 0.009141 -0.009318
6.03073 8.16082 18.86332 -0.030768 0.004518 0.005473
6.36008 9.64072 23.80446 0.048430 -0.002538 -0.073645
0.42244 8.05518 18.85567 0.020450 -0.001203 -0.004608
2.75485 4.69043 23.80446 0.048430 -0.002538 -0.073645
4.02767 3.10489 18.85567 0.020450 -0.001203 -0.004608
-----------------------------------------------------------------------------------
total drift: -0.003848 0.002468 -0.003005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1208641789 eV
energy without entropy= -505.1208641789 energy(sigma->0) = -505.12086418
d Force = 0.3463504E-02[ 0.299E-02, 0.394E-02] d Energy = 0.3478120E-02-0.146E-04
d Force =-0.1449812E+02[-0.145E+02,-0.145E+02] d Ewald =-0.1449811E+02-0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003478 1 .order -0.003464 -0.003940 -0.002987
(g-gl).g = 0.224E-01 g.g = 0.215E-01 gl.gl = 0.212E-01
g(Force) = 0.215E-01 g(Stress)= 0.000E+00 ortho =-0.905E-03
gamma = 1.05834
trial = 0.19204
opt step = 0.76814 (harmonic = 0.79443) maximal distance =0.02472190
next E = -505.125535 (d E = -0.00815)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1394665E-01 (-0.9871313E+00)
number of electron 320.0000020 magnetization
augmentation part 24.3006164 magnetization
free energy = -0.499695303466E+03 energy without entropy= -0.499695303466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1924486E-01 (-0.2171094E-01)
number of electron 320.0000020 magnetization
augmentation part 24.3008420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
0.9535
free energy = -0.499714548327E+03 energy without entropy= -0.499714548327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1544033E-02 (-0.4677233E-03)
number of electron 320.0000020 magnetization
augmentation part 24.3011872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
0.9673 1.8587
free energy = -0.499713004294E+03 energy without entropy= -0.499713004294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3467242E-03 (-0.4153414E-03)
number of electron 320.0000020 magnetization
augmentation part 24.3013513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.0746 0.9843 0.9843
free energy = -0.499712657570E+03 energy without entropy= -0.499712657570E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5324368E-04 (-0.8755992E-04)
number of electron 320.0000020 magnetization
augmentation part 24.3009816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.3235 0.8655 1.0431 1.0431
free energy = -0.499712604327E+03 energy without entropy= -0.499712604327E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1627239E-05 (-0.1140962E-04)
number of electron 320.0000020 magnetization
augmentation part 24.3010910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
2.4287 1.5056 1.0608 0.9388 0.9388
free energy = -0.499712605954E+03 energy without entropy= -0.499712605954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4082311E-05 (-0.7855267E-06)
number of electron 320.0000020 magnetization
augmentation part 24.3010910 magnetization
free energy = -0.499712601872E+03 energy without entropy= -0.499712601872E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5295 2 -41.5295 3 -44.5332 4 -44.5332 5 -99.9352
6 -96.4119 7 -99.9352 8 -96.4119 9 -79.6946 10 -75.9247
11 -79.6946 12 -75.9247 13 -80.0508 14 -75.9178 15 -80.0508
16 -75.9178 17 -79.2710 18 -76.3396 19 -79.2710 20 -76.3396
21 -79.6150 22 -76.2858 23 -79.6150 24 -76.2858 25 -78.3835
26 -76.8027 27 -78.3835 28 -76.8027 29 -78.3812 30 -76.7855
31 -78.3812 32 -76.7855 33 -77.5124 34 -77.2861 35 -77.5124
36 -77.2861 37 -80.6473 38 -80.6097 39 -80.6473 40 -80.6097
41 -80.6319 42 -80.5383 43 -80.6319 44 -80.5383 45 -81.4335
46 -79.7849 47 -81.4335 48 -79.7849 49 -42.3603 50 -39.6750
51 -42.3603 52 -39.6750 53 -42.1260 54 -39.7618 55 -42.1260
56 -39.7618 57 -41.9088 58 -40.0762 59 -41.9088 60 -40.0762
61 -42.1118 62 -40.1195 63 -42.1118 64 -40.1195 65 -41.4355
66 -39.8422 67 -41.4355 68 -39.8422 69 -40.0135 70 -40.9772
71 -40.0135 72 -40.9772 73 -43.6041 74 -44.1221 75 -43.6041
76 -44.1221 77 -44.0239 78 -43.9779 79 -44.0239 80 -43.9779
81 -44.0482 82 -43.9678 83 -44.0482 84 -43.9678 85 -43.4268
86 -44.0595 87 -43.4268 88 -44.0595 89 -45.2077 90 -43.1412
91 -45.2077 92 -43.1412 93 -45.2511 94 -43.1317 95 -45.2511
96 -43.1317
E-fermi : -2.1014 XC(G=0): -4.2017 alpha+bet : -3.1374
Fermi energy: -2.1014456156
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3840 2.00000
2 -28.3652 2.00000
3 -26.1408 2.00000
4 -26.1266 2.00000
5 -25.6248 2.00000
6 -25.5304 2.00000
7 -25.4288 2.00000
8 -25.3529 2.00000
9 -25.3516 2.00000
10 -25.1145 2.00000
11 -25.0041 2.00000
12 -24.9529 2.00000
13 -24.8912 2.00000
14 -24.8663 2.00000
15 -24.4936 2.00000
16 -24.4889 2.00000
17 -24.2497 2.00000
18 -24.2373 2.00000
19 -24.2008 2.00000
20 -24.1687 2.00000
21 -23.9970 2.00000
22 -23.9117 2.00000
23 -23.1773 2.00000
24 -23.1453 2.00000
25 -23.0768 2.00000
26 -23.0690 2.00000
27 -22.1773 2.00000
28 -22.1670 2.00000
29 -21.8664 2.00000
30 -21.8634 2.00000
31 -21.5947 2.00000
32 -21.4973 2.00000
33 -21.3983 2.00000
34 -21.3765 2.00000
35 -20.8312 2.00000
36 -20.6707 2.00000
37 -20.6573 2.00000
38 -20.5363 2.00000
39 -20.4035 2.00000
40 -20.3629 2.00000
41 -14.6970 2.00000
42 -14.3240 2.00000
43 -13.9421 2.00000
44 -13.9071 2.00000
45 -13.7547 2.00000
46 -13.6456 2.00000
47 -13.3901 2.00000
48 -13.0901 2.00000
49 -12.8472 2.00000
50 -12.7355 2.00000
51 -12.7270 2.00000
52 -12.6737 2.00000
53 -12.5092 2.00000
54 -12.4956 2.00000
55 -11.8735 2.00000
56 -11.7011 2.00000
57 -11.6721 2.00000
58 -11.5397 2.00000
59 -11.4980 2.00000
60 -11.1375 2.00000
61 -11.1126 2.00000
62 -11.1122 2.00000
63 -11.0505 2.00000
64 -10.9287 2.00000
65 -10.7658 2.00000
66 -10.7635 2.00000
67 -10.6150 2.00000
68 -10.5621 2.00000
69 -10.4569 2.00000
70 -10.4244 2.00000
71 -10.2689 2.00000
72 -10.1925 2.00000
73 -10.1421 2.00000
74 -10.0896 2.00000
75 -10.0846 2.00000
76 -9.9231 2.00000
77 -9.8918 2.00000
78 -9.7664 2.00000
79 -9.6848 2.00000
80 -9.6643 2.00000
81 -9.6386 2.00000
82 -9.5388 2.00000
83 -9.4375 2.00000
84 -9.3005 2.00000
85 -8.9755 2.00000
86 -8.8846 2.00000
87 -8.7332 2.00000
88 -8.5437 2.00000
89 -8.4107 2.00000
90 -8.4079 2.00000
91 -8.3772 2.00000
92 -8.3570 2.00000
93 -8.2790 2.00000
94 -8.2436 2.00000
95 -8.2256 2.00000
96 -8.1816 2.00000
97 -8.1577 2.00000
98 -8.0736 2.00000
99 -7.9476 2.00000
100 -7.8530 2.00000
101 -7.8367 2.00000
102 -7.8169 2.00000
103 -7.8108 2.00000
104 -7.7684 2.00000
105 -7.7163 2.00000
106 -7.7067 2.00000
107 -7.6405 2.00000
108 -7.6272 2.00000
109 -7.6091 2.00000
110 -7.5715 2.00000
111 -7.4446 2.00000
112 -7.4395 2.00000
113 -7.3993 2.00000
114 -7.3727 2.00000
115 -7.3445 2.00000
116 -7.1513 2.00000
117 -7.0188 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288466
Edisp (eV): -5.41298
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81320.41193 81781.84103-88402.53306 -457.00009 250.05254 500.07256
Hartree 86101.31510 86445.09199-80586.81121 -284.57167 110.66224 284.29784
E(xc) -1471.44221 -1470.72133 -1474.11949 -0.72352 0.67596 1.55562
Local ************************164627.80080 718.32155 -320.61729 -745.28279
n-local -842.20052 -835.76532 -859.19845 -2.65419 -2.52634 1.77920
augment 208.02630 208.19532 219.75268 1.38702 -2.69125 -2.33755
Kinetic 6083.46944 6074.88864 6265.93109 22.80200 -34.93235 -40.36918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84746 -6.81872 -5.97451 0.13847 -0.10881 0.04627
-------------------------------------------------------------------------------------
Total 6.44435 3.18687 -2.41350 -2.30042 0.51469 -0.23803
in kB 5.56278 2.75091 -2.08334 -1.98573 0.44428 -0.20547
external pressure = 2.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.402E+02 -.695E+02 -.191E+03 -.445E+02 0.766E+02 0.191E+03 0.430E+01 -.712E+01 0.208E+00 0.636E-04 -.701E-04 0.115E-02
0.391E+02 0.112E+02 -.446E+01 -.456E+02 -.128E+02 0.491E+00 0.661E+01 0.163E+01 0.400E+01 0.540E-04 -.995E-04 0.104E-02
0.308E+02 0.451E+02 -.248E+03 -.340E+02 -.500E+02 0.254E+03 0.313E+01 0.492E+01 -.606E+01 0.162E-04 0.219E-04 0.740E-03
-.336E+02 0.198E+02 -.513E+01 0.400E+02 -.223E+02 0.923E+00 -.632E+01 0.250E+01 0.415E+01 -.933E-04 0.421E-04 0.110E-02
0.308E+02 0.451E+02 -.248E+03 -.340E+02 -.500E+02 0.254E+03 0.313E+01 0.492E+01 -.606E+01 0.162E-04 0.218E-04 0.740E-03
-.336E+02 0.198E+02 -.513E+01 0.400E+02 -.223E+02 0.923E+00 -.632E+01 0.250E+01 0.415E+01 -.929E-04 0.422E-04 0.110E-02
-----------------------------------------------------------------------------------------------
-.234E+02 0.188E+02 0.176E+03 0.185E-12 -.433E-12 -.117E-11 0.234E+02 -.188E+02 -.176E+03 -.647E-02 0.385E-02 -.182E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08579 9.72922 15.14969 0.004761 0.039051 0.004881
3.48056 4.77893 15.14969 0.004761 0.039051 0.004881
6.82715 9.16726 21.20505 0.033927 0.022166 -0.001125
3.22192 4.21697 21.20505 0.033927 0.022166 -0.001125
3.18939 8.20124 19.00644 -0.113067 -0.002972 -0.053475
4.03401 1.35561 12.84859 -0.109477 -0.132518 0.130991
6.79462 3.25095 19.00644 -0.113067 -0.002972 -0.053475
0.42878 6.30590 12.84859 -0.109477 -0.132518 0.130991
0.82951 2.45937 18.83301 0.111358 0.001174 -0.006514
6.53672 7.04749 12.23032 0.006158 -0.009241 -0.065355
4.43475 7.40966 18.83301 0.111358 0.001174 -0.006514
2.93149 2.09719 12.23032 0.006158 -0.009241 -0.065355
3.19319 8.69010 20.50370 0.019437 0.043929 0.002277
4.30126 0.05368 12.23182 -0.016277 0.049425 -0.031366
6.79843 3.73980 20.50370 0.019437 0.043929 0.002277
0.69603 5.00397 12.23182 -0.016277 0.049425 -0.031366
3.13169 9.39307 18.18765 0.013555 -0.045533 0.087631
3.63810 1.06306 14.32984 0.059290 0.004326 -0.073351
6.73692 4.44278 18.18765 0.013555 -0.045533 0.087631
0.03286 6.01335 14.32984 0.059290 0.004326 -0.073351
2.02220 7.30170 18.83673 0.006284 0.036350 0.032312
5.26720 2.20989 12.88967 0.088253 0.073850 -0.041676
5.62744 2.35140 18.83673 0.006284 0.036350 0.032312
1.66196 7.16019 12.88967 0.088253 0.073850 -0.041676
1.15529 0.60968 16.63725 -0.020717 -0.008400 0.029804
5.66926 8.67138 14.03720 0.020016 0.007441 0.047313
4.76052 5.55998 16.63725 -0.020717 -0.008400 0.029804
2.06403 3.72109 14.03720 0.020016 0.007441 0.047313
1.82392 4.98034 16.47070 -0.064624 0.045098 0.009998
4.96187 4.67381 13.84475 0.053924 0.089881 0.035713
5.42915 0.03005 16.47070 -0.064624 0.045098 0.009998
1.35664 9.62411 13.84475 0.053924 0.089881 0.035713
0.62240 7.85071 15.98747 0.020674 -0.098938 -0.079202
6.86283 1.93928 14.81443 -0.007004 -0.049316 0.014172
4.22764 2.90041 15.98747 0.020674 -0.098938 -0.079202
3.25759 6.88957 14.81443 -0.007004 -0.049316 0.014172
1.17998 0.59992 20.69424 0.004057 -0.000713 0.042994
1.10032 7.84708 21.95212 -0.028898 0.051777 0.107579
4.78522 5.55021 20.69424 0.004057 -0.000713 0.042994
4.70556 2.89678 21.95212 -0.028898 0.051777 0.107579
1.64015 5.50917 20.64858 -0.008899 -0.005765 0.117948
1.72386 2.97290 21.98260 0.018684 0.010912 0.047262
5.24538 0.55888 20.64858 -0.008899 -0.005765 0.117948
5.32910 7.92320 21.98260 0.018684 0.010912 0.047262
3.14000 5.23738 23.09770 -0.047054 0.047769 0.032520
3.24825 3.42209 19.36858 -0.138576 -0.024678 -0.062005
6.74524 0.28709 23.09770 -0.047054 0.047769 0.032520
6.85349 8.37239 19.36858 -0.138576 -0.024678 -0.062005
1.02666 1.45302 17.10271 -0.002351 0.015645 -0.031989
6.05580 8.01033 13.36060 -0.013119 -0.035883 0.026684
4.63189 6.40332 17.10271 -0.002351 0.015645 -0.031989
2.45056 3.06003 13.36060 -0.013119 -0.035883 0.026684
1.87883 0.13854 17.09638 -0.004623 0.000668 0.006622
5.10830 9.21639 13.38823 -0.030471 0.004203 -0.038005
5.48407 5.08883 17.09638 -0.004623 0.000668 0.006622
1.50306 4.26609 13.38823 -0.030471 0.004203 -0.038005
1.09915 4.72485 15.85736 0.008254 0.078317 -0.036947
5.81986 5.16347 13.98462 -0.058403 -0.015151 0.036392
4.70438 9.67515 15.85736 0.008254 0.078317 -0.036947
2.21463 0.21318 13.98462 -0.058403 -0.015151 0.036392
1.61412 5.91630 16.67346 0.018408 -0.049211 0.001314
5.12140 3.87841 13.27506 -0.008852 -0.067245 -0.045427
5.21935 0.96600 16.67346 0.018408 -0.049211 0.001314
1.51616 8.82871 13.27506 -0.008852 -0.067245 -0.045427
1.56264 7.91743 15.70082 -0.064254 -0.021414 0.016978
6.24665 2.04018 13.98627 0.021881 -0.029771 0.029137
5.16788 2.96713 15.70082 -0.064254 -0.021414 0.016978
2.64142 6.99047 13.98627 0.021881 -0.029771 0.029137
0.27755 7.12528 15.31831 0.044733 0.057692 0.052436
0.49053 2.38514 14.55401 0.052275 0.027542 -0.002573
3.88279 2.17499 15.31831 0.044733 0.057692 0.052436
4.09576 7.33544 14.55401 0.052275 0.027542 -0.002573
1.04296 1.20038 19.89642 -0.034294 0.020719 -0.025933
1.03931 6.93733 21.56158 0.003671 -0.062104 -0.043723
4.64820 6.15067 19.89642 -0.034294 0.020719 -0.025933
4.64454 1.98704 21.56158 0.003671 -0.062104 -0.043723
1.98820 0.05327 20.49540 0.009600 -0.022959 0.009281
1.95011 8.16422 21.53280 0.026880 0.014042 -0.059215
5.59343 5.00356 20.49540 0.009600 -0.022959 0.009281
5.55534 3.21392 21.53280 0.026880 0.014042 -0.059215
0.82728 4.96658 20.46296 -0.022352 -0.011166 -0.033976
0.87259 3.24706 21.54330 -0.028543 -0.009427 -0.037730
4.43251 0.01629 20.46296 -0.022352 -0.011166 -0.033976
4.47782 8.19735 21.54330 -0.028543 -0.009427 -0.037730
1.80224 6.09973 19.83963 0.019867 0.032408 -0.104382
1.75243 2.01412 21.74281 -0.016952 -0.044606 -0.029278
5.40747 1.14943 19.83963 0.019867 0.032408 -0.104382
5.35766 6.96441 21.74281 -0.016952 -0.044606 -0.029278
2.61677 6.06213 23.08855 0.024998 -0.025907 -0.002631
2.42501 3.21047 18.86477 0.050895 0.028674 0.054586
6.22201 1.11183 23.08855 0.024998 -0.025907 -0.002631
6.03024 8.16077 18.86477 0.050895 0.028674 0.054586
6.36159 9.63656 23.80327 0.026537 -0.013152 -0.042368
0.42216 8.05761 18.85308 0.070428 -0.016988 -0.028579
2.75636 4.68626 23.80327 0.026537 -0.013152 -0.042368
4.02740 3.10732 18.85308 0.070428 -0.016988 -0.028579
-----------------------------------------------------------------------------------
total drift: 0.000337 0.004841 0.010190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1255800978 eV
energy without entropy= -505.1255800978 energy(sigma->0) = -505.12558010
d Force = 0.4690076E-02[ 0.418E-03, 0.896E-02] d Energy = 0.4715919E-02-0.258E-04
d Force =-0.4332763E+02[-0.432E+02,-0.435E+02] d Ewald =-0.4332731E+02-0.321E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1867863E-02 (-0.1429175E+00)
number of electron 320.0000019 magnetization
augmentation part 24.3010202 magnetization
free energy = -0.499714473817E+03 energy without entropy= -0.499714473817E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2712291E-02 (-0.3108372E-02)
number of electron 320.0000019 magnetization
augmentation part 24.3008000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
0.9392
free energy = -0.499717186109E+03 energy without entropy= -0.499717186109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1805920E-03 (-0.7213247E-04)
number of electron 320.0000019 magnetization
augmentation part 24.3012262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
1.0550 1.6550
free energy = -0.499717005517E+03 energy without entropy= -0.499717005517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3295591E-04 (-0.5598879E-04)
number of electron 320.0000019 magnetization
augmentation part 24.3014460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
1.9311 0.9990 0.9990
free energy = -0.499716972561E+03 energy without entropy= -0.499716972561E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6024726E-05 (-0.1099901E-04)
number of electron 320.0000019 magnetization
augmentation part 24.3012675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.4091 1.0659 1.0659 0.8211
free energy = -0.499716966536E+03 energy without entropy= -0.499716966536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3856214E-05 (-0.1803858E-05)
number of electron 320.0000019 magnetization
augmentation part 24.3012675 magnetization
free energy = -0.499716970392E+03 energy without entropy= -0.499716970392E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5280 2 -41.5280 3 -44.5290 4 -44.5290 5 -99.9316
6 -96.4173 7 -99.9316 8 -96.4173 9 -79.6906 10 -75.9249
11 -79.6906 12 -75.9249 13 -80.0434 14 -75.9272 15 -80.0434
16 -75.9272 17 -79.2645 18 -76.3497 19 -79.2645 20 -76.3497
21 -79.6205 22 -76.2871 23 -79.6205 24 -76.2871 25 -78.3852
26 -76.7975 27 -78.3852 28 -76.7975 29 -78.3728 30 -76.7886
31 -78.3728 32 -76.7886 33 -77.5149 34 -77.2827 35 -77.5149
36 -77.2827 37 -80.6434 38 -80.6038 39 -80.6434 40 -80.6038
41 -80.6286 42 -80.5344 43 -80.6286 44 -80.5344 45 -81.4287
46 -79.7810 47 -81.4287 48 -79.7810 49 -42.3616 50 -39.6703
51 -42.3616 52 -39.6703 53 -42.1243 54 -39.7543 55 -42.1243
56 -39.7543 57 -41.8965 58 -40.0901 59 -41.8965 60 -40.0901
61 -42.1102 62 -40.1146 63 -42.1102 64 -40.1146 65 -41.4442
66 -39.8445 67 -41.4442 68 -39.8445 69 -40.0237 70 -40.9675
71 -40.0237 72 -40.9675 73 -43.5977 74 -44.1099 75 -43.5977
76 -44.1099 77 -44.0232 78 -43.9679 79 -44.0232 80 -43.9679
81 -44.0406 82 -43.9639 83 -44.0406 84 -43.9639 85 -43.4111
86 -44.0517 87 -43.4111 88 -44.0517 89 -45.2101 90 -43.1468
91 -45.2101 92 -43.1468 93 -45.2554 94 -43.1220 95 -45.2554
96 -43.1220
E-fermi : -2.1007 XC(G=0): -4.2015 alpha+bet : -3.1374
Fermi energy: -2.1007265304
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3820 2.00000
2 -28.3634 2.00000
3 -26.1405 2.00000
4 -26.1265 2.00000
5 -25.6183 2.00000
6 -25.5228 2.00000
7 -25.4238 2.00000
8 -25.3471 2.00000
9 -25.3442 2.00000
10 -25.1071 2.00000
11 -24.9969 2.00000
12 -24.9458 2.00000
13 -24.8956 2.00000
14 -24.8707 2.00000
15 -24.4911 2.00000
16 -24.4865 2.00000
17 -24.2482 2.00000
18 -24.2341 2.00000
19 -24.2010 2.00000
20 -24.1694 2.00000
21 -23.9896 2.00000
22 -23.9052 2.00000
23 -23.1753 2.00000
24 -23.1430 2.00000
25 -23.0740 2.00000
26 -23.0659 2.00000
27 -22.1835 2.00000
28 -22.1730 2.00000
29 -21.8644 2.00000
30 -21.8612 2.00000
31 -21.5918 2.00000
32 -21.4991 2.00000
33 -21.3964 2.00000
34 -21.3753 2.00000
35 -20.8362 2.00000
36 -20.6738 2.00000
37 -20.6554 2.00000
38 -20.5343 2.00000
39 -20.4147 2.00000
40 -20.3735 2.00000
41 -14.6908 2.00000
42 -14.3189 2.00000
43 -13.9480 2.00000
44 -13.9143 2.00000
45 -13.7492 2.00000
46 -13.6377 2.00000
47 -13.3829 2.00000
48 -13.0826 2.00000
49 -12.8392 2.00000
50 -12.7300 2.00000
51 -12.7233 2.00000
52 -12.6716 2.00000
53 -12.5050 2.00000
54 -12.4888 2.00000
55 -11.8698 2.00000
56 -11.6982 2.00000
57 -11.6680 2.00000
58 -11.5364 2.00000
59 -11.4964 2.00000
60 -11.1329 2.00000
61 -11.1143 2.00000
62 -11.1051 2.00000
63 -11.0478 2.00000
64 -10.9332 2.00000
65 -10.7632 2.00000
66 -10.7604 2.00000
67 -10.6133 2.00000
68 -10.5608 2.00000
69 -10.4545 2.00000
70 -10.4196 2.00000
71 -10.2669 2.00000
72 -10.1893 2.00000
73 -10.1442 2.00000
74 -10.0860 2.00000
75 -10.0837 2.00000
76 -9.9182 2.00000
77 -9.8886 2.00000
78 -9.7682 2.00000
79 -9.6877 2.00000
80 -9.6594 2.00000
81 -9.6342 2.00000
82 -9.5344 2.00000
83 -9.4385 2.00000
84 -9.3024 2.00000
85 -8.9708 2.00000
86 -8.8895 2.00000
87 -8.7318 2.00000
88 -8.5416 2.00000
89 -8.4141 2.00000
90 -8.4053 2.00000
91 -8.3768 2.00000
92 -8.3543 2.00000
93 -8.2824 2.00000
94 -8.2395 2.00000
95 -8.2225 2.00000
96 -8.1813 2.00000
97 -8.1546 2.00000
98 -8.0721 2.00000
99 -7.9435 2.00000
100 -7.8487 2.00000
101 -7.8338 2.00000
102 -7.8120 2.00000
103 -7.8064 2.00000
104 -7.7654 2.00000
105 -7.7127 2.00000
106 -7.7034 2.00000
107 -7.6362 2.00000
108 -7.6283 2.00000
109 -7.6072 2.00000
110 -7.5693 2.00000
111 -7.4402 2.00000
112 -7.4371 2.00000
113 -7.3969 2.00000
114 -7.3709 2.00000
115 -7.3467 2.00000
116 -7.1514 2.00000
117 -7.0192 2.00000
118 -6.8688 2.00000
119 -6.8635 2.00000
120 -6.6796 2.00000
121 -6.6333 2.00000
122 -6.6155 2.00000
123 -6.6060 2.00000
124 -6.5346 2.00000
125 -6.3721 2.00000
126 -6.2575 2.00000
127 -6.1514 2.00000
128 -6.1227 2.00000
129 -6.0920 2.00000
130 -6.0439 2.00000
131 -5.9038 2.00000
132 -5.8435 2.00000
133 -5.3583 2.00000
134 -5.2938 2.00000
135 -5.2168 2.00000
136 -5.1689 2.00000
137 -5.1166 2.00000
138 -5.0516 2.00000
139 -4.9483 2.00000
140 -4.7110 2.00000
141 -4.6287 2.00000
142 -4.6160 2.00000
143 -4.4765 2.00000
144 -4.4471 2.00000
145 -4.3171 2.00000
146 -4.2781 2.00000
147 -4.1652 2.00000
148 -4.1540 2.00000
149 -4.1250 2.00000
150 -4.0597 2.00000
151 -3.9948 2.00000
152 -3.9850 2.00000
153 -3.6658 2.00000
154 -3.5755 2.00000
155 -2.6940 2.00000
156 -2.6704 2.00000
157 -2.5917 2.00000
158 -2.4853 2.00000
159 -2.3574 2.00000
160 -2.3433 2.00000
161 -1.2892 0.00000
162 -0.0172 0.00000
163 0.2139 0.00000
164 0.6174 0.00000
165 1.1840 0.00000
166 1.4341 0.00000
167 1.8593 0.00000
168 1.9661 0.00000
169 2.1006 0.00000
170 2.1707 0.00000
171 2.2019 0.00000
172 2.4287 0.00000
173 2.5859 0.00000
174 2.6122 0.00000
175 2.8018 0.00000
176 2.9418 0.00000
177 3.0120 0.00000
178 3.0372 0.00000
179 3.0629 0.00000
180 3.1653 0.00000
181 3.1755 0.00000
182 3.2987 0.00000
183 3.4107 0.00000
184 3.4902 0.00000
185 3.5479 0.00000
186 3.7149 0.00000
187 3.7723 0.00000
188 3.7922 0.00000
189 3.8721 0.00000
190 3.9052 0.00000
191 4.0130 0.00000
192 4.1139 0.00000
193 4.1556 0.00000
194 4.2239 0.00000
195 4.3194 0.00000
196 4.3288 0.00000
197 4.3362 0.00000
198 4.5404 0.00000
199 4.5497 0.00000
200 4.6808 0.00000
201 4.8798 0.00000
202 5.0837 0.00000
203 5.1436 0.00000
204 5.1533 0.00000
205 5.2273 0.00000
206 5.2607 0.00000
207 5.3287 0.00000
208 5.3654 0.00000
209 5.4500 0.00000
210 5.4970 0.00000
211 5.5159 0.00000
212 5.5856 0.00000
213 5.5893 0.00000
214 5.6407 0.00000
215 5.6842 0.00000
216 5.7102 0.00000
217 5.7823 0.00000
218 5.7929 0.00000
219 5.8711 0.00000
220 5.9055 0.00000
221 5.9183 0.00000
222 5.9601 0.00000
223 6.0533 0.00000
224 6.1284 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3752 2.00000
2 -28.3659 2.00000
3 -26.1363 2.00000
4 -26.1293 2.00000
5 -25.6006 2.00000
6 -25.5554 2.00000
7 -25.4024 2.00000
8 -25.3653 2.00000
9 -25.2927 2.00000
10 -25.1758 2.00000
11 -24.9883 2.00000
12 -24.9635 2.00000
13 -24.8888 2.00000
14 -24.8763 2.00000
15 -24.5453 2.00000
16 -24.5353 2.00000
17 -24.2964 2.00000
18 -24.2812 2.00000
19 -24.0762 2.00000
20 -24.0570 2.00000
21 -23.9707 2.00000
22 -23.9090 2.00000
23 -23.1685 2.00000
24 -23.1524 2.00000
25 -23.0717 2.00000
26 -23.0678 2.00000
27 -22.1777 2.00000
28 -22.1728 2.00000
29 -21.8924 2.00000
30 -21.8884 2.00000
31 -21.5579 2.00000
32 -21.4654 2.00000
33 -21.4310 2.00000
34 -21.3662 2.00000
35 -20.7784 2.00000
36 -20.6981 2.00000
37 -20.6349 2.00000
38 -20.5722 2.00000
39 -20.4085 2.00000
40 -20.3894 2.00000
41 -14.6610 2.00000
42 -14.4916 2.00000
43 -13.9404 2.00000
44 -13.9220 2.00000
45 -13.7549 2.00000
46 -13.6862 2.00000
47 -13.2519 2.00000
48 -13.1414 2.00000
49 -12.9701 2.00000
50 -12.9662 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288462
Edisp (eV): -5.41339
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81332.13939 81794.20500-88414.62872 -457.72900 250.66098 503.23322
Hartree 86112.08033 86456.58007-80597.77110 -285.51949 110.74717 285.94443
E(xc) -1471.44837 -1470.72612 -1474.12520 -0.72264 0.67594 1.56278
Local ************************164650.76013 720.20189 -321.14737 -749.73390
n-local -842.22539 -835.74865 -859.18086 -2.64465 -2.52218 1.76317
augment 208.00969 208.20629 219.76567 1.37200 -2.70172 -2.35828
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84574 -6.82144 -5.97379 0.13923 -0.10717 0.04564
-------------------------------------------------------------------------------------
Total 6.40924 3.17774 -2.33780 -2.34031 0.51986 -0.16933
in kB 5.53247 2.74303 -2.01799 -2.02016 0.44874 -0.14617
external pressure = 2.09 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.432E+01 -.316E+01 0.151E+03 -.349E+01 0.301E+01 -.152E+03 -.838E+00 0.174E+00 0.107E+01 0.643E-04 -.117E-03 -.161E-02
0.432E+01 -.316E+01 0.151E+03 -.349E+01 0.301E+01 -.152E+03 -.838E+00 0.174E+00 0.107E+01 0.645E-04 -.118E-03 -.161E-02
-.314E+01 0.700E+00 -.285E+03 0.295E+01 -.133E+01 0.284E+03 0.236E+00 0.662E+00 0.110E+01 -.540E-04 -.894E-04 -.156E-03
-.314E+01 0.700E+00 -.285E+03 0.295E+01 -.133E+01 0.284E+03 0.236E+00 0.662E+00 0.110E+01 -.539E-04 -.894E-04 -.156E-03
-.509E+01 -.347E+01 -.300E+03 0.439E+01 0.516E+01 0.294E+03 0.613E+00 -.168E+01 0.587E+01 0.272E-03 0.243E-02 -.571E-03
-.460E+01 0.628E+01 0.991E+03 0.308E+01 -.725E+01 -.995E+03 0.140E+01 0.887E+00 0.427E+01 -.141E-02 0.166E-02 -.605E-02
-.509E+01 -.347E+01 -.300E+03 0.439E+01 0.516E+01 0.294E+03 0.613E+00 -.168E+01 0.587E+01 0.272E-03 0.243E-02 -.571E-03
-.460E+01 0.628E+01 0.991E+03 0.308E+01 -.725E+01 -.995E+03 0.140E+01 0.887E+00 0.427E+01 -.141E-02 0.166E-02 -.605E-02
-.189E+03 0.113E+03 -.206E+03 0.225E+03 -.136E+03 0.197E+03 -.361E+02 0.224E+02 0.878E+01 0.290E-02 0.232E-02 -.739E-03
0.212E+03 -.108E+03 0.122E+04 -.248E+03 0.129E+03 -.125E+04 0.360E+02 -.210E+02 0.269E+02 -.172E-02 -.398E-02 -.444E-02
-.189E+03 0.113E+03 -.206E+03 0.225E+03 -.136E+03 0.197E+03 -.361E+02 0.224E+02 0.878E+01 0.290E-02 0.233E-02 -.740E-03
0.212E+03 -.108E+03 0.122E+04 -.248E+03 0.129E+03 -.125E+04 0.360E+02 -.210E+02 0.269E+02 -.173E-02 -.397E-02 -.444E-02
-.968E+00 -.801E+02 -.885E+03 0.116E+01 0.897E+02 0.915E+03 -.172E+00 -.960E+01 -.305E+02 -.449E-03 0.742E-03 -.127E-02
-.314E+02 0.234E+03 0.122E+04 0.376E+02 -.276E+03 -.125E+04 -.618E+01 0.417E+02 0.265E+02 0.194E-02 -.232E-02 -.177E-02
-.968E+00 -.801E+02 -.885E+03 0.116E+01 0.897E+02 0.915E+03 -.172E+00 -.960E+01 -.305E+02 -.449E-03 0.743E-03 -.127E-02
-.314E+02 0.234E+03 0.122E+04 0.376E+02 -.276E+03 -.125E+04 -.618E+01 0.417E+02 0.265E+02 0.194E-02 -.232E-02 -.177E-02
-.106E+02 -.213E+03 0.488E+01 0.116E+02 0.255E+03 -.340E+02 -.107E+01 -.421E+02 0.292E+02 -.694E-03 -.117E-03 0.216E-02
0.797E+02 0.760E+02 0.439E+03 -.887E+02 -.865E+02 -.408E+03 0.902E+01 0.104E+02 -.319E+02 0.176E-02 -.322E-02 -.204E-02
-.106E+02 -.213E+03 0.488E+01 0.116E+02 0.255E+03 -.340E+02 -.107E+01 -.421E+02 0.292E+02 -.694E-03 -.117E-03 0.216E-02
0.797E+02 0.760E+02 0.439E+03 -.887E+02 -.865E+02 -.408E+03 0.902E+01 0.104E+02 -.319E+02 0.175E-02 -.322E-02 -.204E-02
0.172E+03 0.144E+03 -.205E+03 -.206E+03 -.170E+03 0.194E+03 0.342E+02 0.259E+02 0.114E+02 -.754E-03 0.321E-03 -.295E-02
-.224E+03 -.124E+03 0.104E+04 0.257E+03 0.148E+03 -.105E+04 -.331E+02 -.232E+02 0.763E+01 0.176E-02 0.146E-04 -.447E-02
0.172E+03 0.144E+03 -.205E+03 -.206E+03 -.170E+03 0.194E+03 0.342E+02 0.259E+02 0.114E+02 -.753E-03 0.321E-03 -.295E-02
-.224E+03 -.124E+03 0.104E+04 0.257E+03 0.148E+03 -.105E+04 -.331E+02 -.232E+02 0.763E+01 0.176E-02 0.143E-04 -.447E-02
-.440E+00 -.134E+02 0.179E+03 -.175E+02 0.858E+00 -.210E+03 0.179E+02 0.125E+02 0.311E+02 -.473E-02 0.662E-03 0.370E-03
0.198E+02 0.136E+02 0.646E+03 -.192E+02 -.146E+02 -.614E+03 -.580E+00 0.108E+01 -.313E+02 0.409E-02 -.327E-02 -.591E-02
-.440E+00 -.134E+02 0.179E+03 -.175E+02 0.858E+00 -.210E+03 0.179E+02 0.125E+02 0.311E+02 -.473E-02 0.660E-03 0.372E-03
0.198E+02 0.136E+02 0.646E+03 -.192E+02 -.146E+02 -.614E+03 -.580E+00 0.108E+01 -.313E+02 0.409E-02 -.327E-02 -.591E-02
-.264E+02 0.595E+02 0.122E+03 0.546E+02 -.847E+02 -.104E+03 -.282E+02 0.252E+02 -.180E+02 -.805E-02 -.585E-03 -.126E-01
0.536E+02 -.489E+02 0.784E+03 -.802E+02 0.599E+02 -.777E+03 0.266E+02 -.110E+02 -.675E+01 0.190E-02 0.128E-02 -.720E-03
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0.536E+02 -.489E+02 0.784E+03 -.802E+02 0.599E+02 -.777E+03 0.266E+02 -.110E+02 -.675E+01 0.190E-02 0.129E-02 -.721E-03
0.508E+02 -.261E+02 0.172E+03 -.732E+02 0.382E+02 -.144E+03 0.224E+02 -.122E+02 -.284E+02 -.240E-02 -.944E-03 -.379E-02
-.505E+02 -.176E+02 0.493E+03 0.377E+02 0.516E+01 -.464E+03 0.128E+02 0.124E+02 -.288E+02 0.797E-03 0.222E-02 -.515E-02
0.508E+02 -.261E+02 0.172E+03 -.732E+02 0.382E+02 -.144E+03 0.224E+02 -.122E+02 -.284E+02 -.240E-02 -.946E-03 -.379E-02
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-.310E+00 -.463E+01 -.787E+03 -.174E+02 0.694E+01 0.815E+03 0.177E+02 -.229E+01 -.280E+02 -.256E-03 0.167E-02 -.866E-03
0.410E+02 -.901E+00 -.110E+04 -.613E+02 0.170E+02 0.113E+04 0.203E+02 -.160E+02 -.292E+02 -.767E-03 0.229E-03 -.235E-03
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0.410E+02 -.901E+00 -.110E+04 -.613E+02 0.170E+02 0.113E+04 0.203E+02 -.160E+02 -.292E+02 -.766E-03 0.230E-03 -.234E-03
0.213E+00 -.159E+01 -.763E+03 0.174E+02 0.420E+01 0.789E+03 -.177E+02 -.257E+01 -.263E+02 0.132E-02 -.473E-03 0.264E-02
-.341E+02 0.109E+02 -.109E+04 0.552E+02 0.823E+01 0.112E+04 -.211E+02 -.191E+02 -.257E+02 0.135E-03 -.761E-04 -.103E-02
0.213E+00 -.159E+01 -.763E+03 0.174E+02 0.420E+01 0.789E+03 -.177E+02 -.257E+01 -.263E+02 0.133E-02 -.474E-03 0.264E-02
-.341E+02 0.109E+02 -.109E+04 0.552E+02 0.823E+01 0.112E+04 -.211E+02 -.191E+02 -.257E+02 0.135E-03 -.758E-04 -.103E-02
-.492E+02 -.133E+02 -.113E+04 0.855E+02 0.621E+01 0.110E+04 -.363E+02 0.708E+01 0.211E+02 -.102E-02 -.343E-03 0.113E-02
0.554E+01 -.859E+01 -.404E+03 -.408E+01 0.232E+02 0.429E+03 -.154E+01 -.147E+02 -.255E+02 -.132E-02 0.131E-02 -.223E-02
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0.554E+01 -.859E+01 -.404E+03 -.408E+01 0.232E+02 0.429E+03 -.154E+01 -.147E+02 -.255E+02 -.132E-02 0.131E-02 -.223E-02
0.374E+01 -.643E+02 -.131E+02 -.494E+01 0.717E+02 0.170E+02 0.122E+01 -.738E+01 -.386E+01 0.219E-04 -.127E-03 -.413E-03
-.496E+01 0.220E+02 0.174E+03 0.732E+01 -.263E+02 -.179E+03 -.238E+01 0.419E+01 0.428E+01 0.135E-03 -.169E-03 -.985E-03
0.374E+01 -.643E+02 -.131E+02 -.494E+01 0.717E+02 0.170E+02 0.122E+01 -.738E+01 -.386E+01 0.219E-04 -.127E-03 -.413E-03
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0.233E+02 -.126E+02 0.173E+03 -.270E+02 0.162E+02 -.177E+03 0.372E+01 -.351E+01 0.426E+01 -.127E-04 0.670E-04 -.950E-03
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0.233E+02 -.126E+02 0.173E+03 -.270E+02 0.162E+02 -.177E+03 0.372E+01 -.351E+01 0.426E+01 -.126E-04 0.662E-04 -.950E-03
0.573E+02 0.297E+02 0.856E+02 -.632E+02 -.318E+02 -.908E+02 0.594E+01 0.221E+01 0.517E+01 0.430E-03 0.324E-03 -.391E-03
-.354E+02 -.214E+02 0.109E+03 0.417E+02 0.251E+02 -.108E+03 -.631E+01 -.374E+01 -.109E+01 -.248E-03 -.925E-04 -.730E-03
0.573E+02 0.297E+02 0.856E+02 -.632E+02 -.318E+02 -.908E+02 0.594E+01 0.221E+01 0.517E+01 0.430E-03 0.325E-03 -.391E-03
-.354E+02 -.214E+02 0.109E+03 0.417E+02 0.251E+02 -.108E+03 -.631E+01 -.374E+01 -.109E+01 -.249E-03 -.923E-04 -.730E-03
0.145E+02 -.630E+02 -.126E+01 -.162E+02 0.708E+02 0.313E+01 0.163E+01 -.783E+01 -.184E+01 -.420E-03 -.241E-03 -.977E-03
-.123E+02 0.308E+02 0.194E+03 0.134E+02 -.370E+02 -.199E+03 -.110E+01 0.613E+01 0.450E+01 0.761E-04 -.847E-04 -.842E-03
0.145E+02 -.630E+02 -.126E+01 -.162E+02 0.708E+02 0.313E+01 0.163E+01 -.783E+01 -.184E+01 -.420E-03 -.241E-03 -.977E-03
-.123E+02 0.308E+02 0.194E+03 0.134E+02 -.370E+02 -.199E+03 -.110E+01 0.613E+01 0.450E+01 0.760E-04 -.834E-04 -.841E-03
-.721E+02 -.118E+02 0.652E+02 0.797E+02 0.124E+02 -.675E+02 -.766E+01 -.586E+00 0.229E+01 0.252E-04 0.528E-04 -.807E-03
0.285E+01 -.617E+01 0.156E+03 -.630E+01 0.669E+01 -.161E+03 0.348E+01 -.543E+00 0.466E+01 -.150E-03 0.893E-04 -.103E-02
-.721E+02 -.118E+02 0.652E+02 0.797E+02 0.124E+02 -.675E+02 -.766E+01 -.586E+00 0.229E+01 0.249E-04 0.524E-04 -.807E-03
0.285E+01 -.617E+01 0.156E+03 -.630E+01 0.669E+01 -.161E+03 0.348E+01 -.543E+00 0.466E+01 -.150E-03 0.894E-04 -.103E-02
0.270E+02 0.257E+02 0.771E+02 -.291E+02 -.297E+02 -.806E+02 0.207E+01 0.396E+01 0.356E+01 -.124E-03 -.266E-04 -.592E-03
-.593E+02 -.318E+02 0.116E+03 0.662E+02 0.355E+02 -.118E+03 -.685E+01 -.363E+01 0.204E+01 0.382E-04 -.440E-04 -.828E-03
0.270E+02 0.257E+02 0.771E+02 -.291E+02 -.297E+02 -.806E+02 0.207E+01 0.396E+01 0.356E+01 -.124E-03 -.266E-04 -.592E-03
-.593E+02 -.318E+02 0.116E+03 0.662E+02 0.355E+02 -.118E+03 -.685E+01 -.363E+01 0.204E+01 0.384E-04 -.436E-04 -.828E-03
0.110E+01 -.205E+02 -.454E+02 -.214E+01 0.248E+02 0.397E+02 0.102E+01 -.427E+01 0.562E+01 0.375E-04 0.331E-04 -.716E-04
0.195E+02 0.610E+02 -.142E+03 -.200E+02 -.682E+02 0.140E+03 0.536E+00 0.708E+01 0.294E+01 -.462E-04 0.104E-04 -.444E-04
0.110E+01 -.205E+02 -.454E+02 -.214E+01 0.248E+02 0.397E+02 0.102E+01 -.427E+01 0.562E+01 0.378E-04 0.331E-04 -.716E-04
0.195E+02 0.610E+02 -.142E+03 -.200E+02 -.682E+02 0.140E+03 0.536E+00 0.708E+01 0.294E+01 -.461E-04 0.104E-04 -.443E-04
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-.491E+02 -.200E+02 -.151E+03 0.555E+02 0.224E+02 0.148E+03 -.632E+01 -.242E+01 0.300E+01 0.778E-04 0.318E-04 -.105E-03
-.487E+02 0.155E+02 -.109E+03 0.548E+02 -.196E+02 0.108E+03 -.614E+01 0.415E+01 0.140E+01 0.186E-03 -.792E-04 -.143E-03
-.491E+02 -.200E+02 -.151E+03 0.555E+02 0.224E+02 0.148E+03 -.632E+01 -.242E+01 0.300E+01 0.777E-04 0.319E-04 -.105E-03
0.488E+02 0.156E+02 -.106E+03 -.550E+02 -.197E+02 0.105E+03 0.617E+01 0.411E+01 0.132E+01 -.250E-03 -.266E-03 -.219E-04
0.509E+02 -.161E+02 -.149E+03 -.574E+02 0.183E+02 0.145E+03 0.645E+01 -.214E+01 0.322E+01 -.172E-04 0.399E-04 -.117E-03
0.488E+02 0.156E+02 -.106E+03 -.550E+02 -.197E+02 0.105E+03 0.617E+01 0.411E+01 0.132E+01 -.250E-03 -.266E-03 -.218E-04
0.509E+02 -.161E+02 -.149E+03 -.574E+02 0.183E+02 0.145E+03 0.645E+01 -.214E+01 0.322E+01 -.171E-04 0.399E-04 -.117E-03
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-.144E+02 0.682E+02 -.159E+03 0.146E+02 -.759E+02 0.158E+03 -.261E+00 0.763E+01 0.180E+01 0.388E-04 0.607E-04 -.723E-04
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-.144E+02 0.682E+02 -.159E+03 0.146E+02 -.759E+02 0.158E+03 -.261E+00 0.763E+01 0.180E+01 0.388E-04 0.608E-04 -.724E-04
0.403E+02 -.695E+02 -.191E+03 -.446E+02 0.766E+02 0.191E+03 0.431E+01 -.713E+01 0.212E+00 0.411E-04 -.102E-03 0.298E-04
0.392E+02 0.113E+02 -.454E+01 -.458E+02 -.129E+02 0.544E+00 0.664E+01 0.164E+01 0.400E+01 0.995E-04 0.172E-04 -.171E-03
0.403E+02 -.695E+02 -.191E+03 -.446E+02 0.766E+02 0.191E+03 0.431E+01 -.713E+01 0.212E+00 0.410E-04 -.102E-03 0.297E-04
0.392E+02 0.113E+02 -.454E+01 -.458E+02 -.129E+02 0.544E+00 0.664E+01 0.164E+01 0.400E+01 0.994E-04 0.172E-04 -.171E-03
0.308E+02 0.453E+02 -.248E+03 -.339E+02 -.503E+02 0.254E+03 0.313E+01 0.495E+01 -.607E+01 0.319E-05 0.843E-04 -.231E-05
-.336E+02 0.197E+02 -.514E+01 0.399E+02 -.223E+02 0.959E+00 -.630E+01 0.249E+01 0.414E+01 -.119E-03 0.558E-04 -.313E-03
0.308E+02 0.453E+02 -.248E+03 -.339E+02 -.503E+02 0.254E+03 0.313E+01 0.495E+01 -.607E+01 0.323E-05 0.843E-04 -.225E-05
-.336E+02 0.197E+02 -.514E+01 0.399E+02 -.223E+02 0.959E+00 -.630E+01 0.249E+01 0.414E+01 -.119E-03 0.558E-04 -.313E-03
-----------------------------------------------------------------------------------------------
-.243E+02 0.189E+02 0.176E+03 -.973E-12 0.750E-12 -.565E-12 0.243E+02 -.189E+02 -.176E+03 -.135E-01 -.192E-02 -.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08487 9.73003 15.15050 0.006739 0.035968 0.000899
3.47963 4.77973 15.15050 0.006739 0.035968 0.000899
6.82694 9.16728 21.20490 0.038748 0.023512 -0.000105
3.22170 4.21698 21.20490 0.038748 0.023512 -0.000105
3.18921 8.20080 19.00627 -0.083297 0.013617 -0.035232
4.03520 1.35310 12.85043 -0.114891 -0.077990 0.106890
6.79445 3.25051 19.00627 -0.083297 0.013617 -0.035232
0.42997 6.30339 12.85043 -0.114891 -0.077990 0.106890
0.83098 2.46096 18.83311 0.084213 -0.006971 -0.003468
6.53683 7.04346 12.23111 0.022652 -0.015751 -0.048710
4.43622 7.41126 18.83311 0.084213 -0.006971 -0.003468
2.93159 2.09317 12.23111 0.022652 -0.015751 -0.048710
3.19265 8.69041 20.50329 0.017046 0.028436 0.016384
4.30282 0.05195 12.23348 -0.005380 0.023608 -0.042315
6.79789 3.74011 20.50329 0.017046 0.028436 0.016384
0.69759 5.00225 12.23348 -0.005380 0.023608 -0.042315
3.13131 9.39321 18.18932 0.006017 -0.023566 0.055618
3.63989 1.06070 14.33136 0.060462 0.004605 -0.069822
6.73655 4.44292 18.18932 0.006017 -0.023566 0.055618
0.03465 6.01099 14.33136 0.060462 0.004605 -0.069822
2.02215 7.30142 18.83551 0.009294 0.019051 0.039412
5.26780 2.20952 12.89007 0.060186 0.056554 -0.040626
5.62738 2.35113 18.83551 0.009294 0.019051 0.039412
1.66256 7.15982 12.89007 0.060186 0.056554 -0.040626
1.15247 0.60931 16.63949 -0.014550 -0.019517 0.029904
5.67139 8.66982 14.03659 0.013907 0.012549 0.033023
4.75771 5.55960 16.63949 -0.014550 -0.019517 0.029904
2.06615 3.71952 14.03659 0.013907 0.012549 0.033023
1.82006 4.98120 16.46595 -0.046790 0.036395 0.020922
4.96242 4.67381 13.84668 0.033425 0.050008 0.010827
5.42529 0.03091 16.46595 -0.046790 0.036395 0.020922
1.35719 9.62411 13.84668 0.033425 0.050008 0.010827
0.62134 7.85066 15.98774 -0.002310 -0.094633 -0.065432
6.86319 1.94057 14.81452 0.021681 -0.041758 0.020258
4.22657 2.90036 15.98774 -0.002310 -0.094633 -0.065432
3.25795 6.89086 14.81452 0.021681 -0.041758 0.020258
1.17970 0.60084 20.69416 -0.010229 0.007869 0.043401
1.09997 7.84724 21.95207 -0.015315 0.030756 0.089983
4.78494 5.55114 20.69416 -0.010229 0.007869 0.043401
4.70520 2.89694 21.95207 -0.015315 0.030756 0.089983
1.64081 5.50936 20.64989 -0.015406 0.017307 0.075569
1.72395 2.97285 21.98225 0.014314 0.000256 0.045390
5.24604 0.55906 20.64989 -0.015406 0.017307 0.075569
5.32919 7.92315 21.98225 0.014314 0.000256 0.045390
3.13937 5.23742 23.09843 -0.013489 0.039831 0.002145
3.24823 3.42298 19.36789 -0.077392 -0.023602 -0.052211
6.74460 0.28712 23.09843 -0.013489 0.039831 0.002145
6.85347 8.37328 19.36789 -0.077392 -0.023602 -0.052211
1.02773 1.45541 17.10065 -0.002737 0.021402 -0.029415
6.05821 8.00855 13.36009 -0.017477 -0.032734 0.030293
4.63297 6.40570 17.10065 -0.002737 0.021402 -0.029415
2.45298 3.05826 13.36009 -0.017477 -0.032734 0.030293
1.87739 0.13908 17.09773 -0.007996 0.003760 0.004418
5.11006 9.21468 13.38692 -0.020974 -0.005908 -0.028335
5.48262 5.08938 17.09773 -0.007996 0.003760 0.004418
1.50483 4.26439 13.38692 -0.020974 -0.005908 -0.028335
1.09658 4.73249 15.84850 -0.004061 0.079832 -0.043887
5.82027 5.16236 13.98546 -0.039323 -0.004009 0.040763
4.70181 9.68279 15.84850 -0.004061 0.079832 -0.043887
2.21503 0.21206 13.98546 -0.039323 -0.004009 0.040763
1.61382 5.91641 16.67428 0.013834 -0.041884 0.002526
5.12051 3.87831 13.27541 -0.012220 -0.044001 -0.025627
5.21905 0.96612 16.67428 0.013834 -0.041884 0.002526
1.51527 8.82860 13.27541 -0.012220 -0.044001 -0.025627
1.56106 7.91773 15.70173 -0.036383 -0.017685 0.010039
6.24684 2.04185 13.98713 0.018809 -0.031146 0.020679
5.16629 2.96744 15.70173 -0.036383 -0.017685 0.010039
2.64160 6.99215 13.98713 0.018809 -0.031146 0.020679
0.27756 7.12481 15.31946 0.040110 0.057760 0.050781
0.49156 2.38594 14.55345 0.033737 0.018816 0.003625
3.88279 2.17452 15.31946 0.040110 0.057760 0.050781
4.09680 7.33624 14.55345 0.033737 0.018816 0.003625
1.04317 1.20093 19.89571 -0.031785 0.016965 -0.020544
1.03905 6.93709 21.56082 0.002597 -0.042560 -0.031056
4.64841 6.15122 19.89571 -0.031785 0.016965 -0.020544
4.64428 1.98679 21.56082 0.002597 -0.042560 -0.031056
1.98734 0.05369 20.49630 0.023260 -0.030726 0.002944
1.95081 8.16317 21.53299 0.013601 0.017337 -0.053892
5.59257 5.00398 20.49630 0.023260 -0.030726 0.002944
5.55605 3.21287 21.53299 0.013601 0.017337 -0.053892
0.82792 4.96629 20.46379 -0.013908 -0.003580 -0.033480
0.87201 3.24668 21.54392 -0.025315 -0.007633 -0.037853
4.43315 0.01600 20.46379 -0.013908 -0.003580 -0.033480
4.47725 8.19697 21.54392 -0.025315 -0.007633 -0.037853
1.80294 6.10079 19.83977 0.011768 0.006014 -0.071531
1.75212 2.01381 21.74225 -0.016364 -0.035198 -0.027234
5.40818 1.15050 19.83977 0.011768 0.006014 -0.071531
5.35736 6.96410 21.74225 -0.016364 -0.035198 -0.027234
2.61578 6.06128 23.08902 0.008534 -0.009431 0.002852
2.42523 3.21068 18.86575 0.019711 0.020016 0.031787
6.22102 1.11099 23.08902 0.008534 -0.009431 0.002852
6.03046 8.16098 18.86575 0.019711 0.020016 0.031787
6.36238 9.63488 23.80248 0.009526 -0.024195 -0.017287
0.42262 8.05840 18.85187 0.043419 -0.007749 -0.013270
2.75714 4.68459 23.80248 0.009526 -0.024195 -0.017287
4.02786 3.10810 18.85187 0.043419 -0.007749 -0.013270
-----------------------------------------------------------------------------------
total drift: -0.003430 0.000889 -0.002133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1303559453 eV
energy without entropy= -505.1303559453 energy(sigma->0) = -505.13035595
d Force = 0.4721915E-02[ 0.410E-02, 0.534E-02] d Energy = 0.4775847E-02-0.539E-04
d Force =-0.1199582E+02[-0.120E+02,-0.120E+02] d Ewald =-0.1199581E+02-0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004776 1 .order -0.004722 -0.005342 -0.004102
(g-gl).g = 0.283E-01 g.g = 0.314E-01 gl.gl = 0.215E-01
g(Force) = 0.314E-01 g(Stress)= 0.000E+00 ortho = 0.726E-03
gamma = 1.31879
trial = 0.16527
opt step = 0.47699 (harmonic = 0.71165) maximal distance =0.02204756
next E = -505.134586 (d E = -0.00901)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3956637E-02 (-0.5076172E+00)
number of electron 320.0000011 magnetization
augmentation part 24.3009825 magnetization
free energy = -0.499713009899E+03 energy without entropy= -0.499713009899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.9656410E-02 (-0.1105314E-01)
number of electron 320.0000011 magnetization
augmentation part 24.3009884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
0.9390
free energy = -0.499722666309E+03 energy without entropy= -0.499722666309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6770889E-03 (-0.2540309E-03)
number of electron 320.0000011 magnetization
augmentation part 24.3014739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
1.0486 1.6375
free energy = -0.499721989220E+03 energy without entropy= -0.499721989220E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1234722E-03 (-0.1718409E-03)
number of electron 320.0000011 magnetization
augmentation part 24.3017264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.0122 1.0388 1.0388
free energy = -0.499721865748E+03 energy without entropy= -0.499721865748E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1201556E-04 (-0.3432797E-04)
number of electron 320.0000011 magnetization
augmentation part 24.3014684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.4116 1.0747 1.0747 0.8255
free energy = -0.499721853732E+03 energy without entropy= -0.499721853732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6988899E-05 (-0.4784414E-05)
number of electron 320.0000011 magnetization
augmentation part 24.3014684 magnetization
free energy = -0.499721860721E+03 energy without entropy= -0.499721860721E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5294 2 -41.5294 3 -44.5235 4 -44.5235 5 -99.9299
6 -96.4283 7 -99.9299 8 -96.4283 9 -79.6881 10 -75.9247
11 -79.6881 12 -75.9247 13 -80.0339 14 -75.9457 15 -80.0339
16 -75.9457 17 -79.2575 18 -76.3719 19 -79.2575 20 -76.3719
21 -79.6354 22 -76.2902 23 -79.6354 24 -76.2902 25 -78.3934
26 -76.7895 27 -78.3934 28 -76.7895 29 -78.3615 30 -76.7962
31 -78.3615 32 -76.7962 33 -77.5244 34 -77.2791 35 -77.5244
36 -77.2791 37 -80.6395 38 -80.5945 39 -80.6395 40 -80.5945
41 -80.6255 42 -80.5289 43 -80.6255 44 -80.5289 45 -81.4201
46 -79.7785 47 -81.4201 48 -79.7785 49 -42.3686 50 -39.6631
51 -42.3686 52 -39.6631 53 -42.1267 54 -39.7420 55 -42.1267
56 -39.7420 57 -41.8766 58 -40.1182 59 -41.8766 60 -40.1182
61 -42.1116 62 -40.1064 63 -42.1116 64 -40.1064 65 -41.4658
66 -39.8512 67 -41.4658 68 -39.8512 69 -40.0473 70 -40.9524
71 -40.0473 72 -40.9524 73 -43.5894 74 -44.0889 75 -43.5894
76 -44.0889 77 -44.0255 78 -43.9512 79 -44.0255 80 -43.9512
81 -44.0298 82 -43.9584 83 -44.0298 84 -43.9584 85 -43.3858
86 -44.0387 87 -43.3858 88 -44.0387 89 -45.2151 90 -43.1628
91 -45.2151 92 -43.1628 93 -45.2635 94 -43.1085 95 -45.2635
96 -43.1085
E-fermi : -2.1006 XC(G=0): -4.1945 alpha+bet : -3.1374
Fermi energy: -2.1006378699
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3834 2.00000
2 -28.3649 2.00000
3 -26.1403 2.00000
4 -26.1267 2.00000
5 -25.6086 2.00000
6 -25.5114 2.00000
7 -25.4168 2.00000
8 -25.3386 2.00000
9 -25.3330 2.00000
10 -25.0959 2.00000
11 -24.9859 2.00000
12 -24.9350 2.00000
13 -24.9047 2.00000
14 -24.8798 2.00000
15 -24.4914 2.00000
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18 -24.2337 2.00000
19 -24.2049 2.00000
20 -24.1754 2.00000
21 -23.9801 2.00000
22 -23.8970 2.00000
23 -23.1766 2.00000
24 -23.1441 2.00000
25 -23.0719 2.00000
26 -23.0638 2.00000
27 -22.2001 2.00000
28 -22.1890 2.00000
29 -21.8637 2.00000
30 -21.8599 2.00000
31 -21.5883 2.00000
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35 -20.8460 2.00000
36 -20.6806 2.00000
37 -20.6523 2.00000
38 -20.5304 2.00000
39 -20.4375 2.00000
40 -20.3955 2.00000
41 -14.6834 2.00000
42 -14.3137 2.00000
43 -13.9600 2.00000
44 -13.9281 2.00000
45 -13.7420 2.00000
46 -13.6261 2.00000
47 -13.3727 2.00000
48 -13.0711 2.00000
49 -12.8267 2.00000
50 -12.7241 2.00000
51 -12.7201 2.00000
52 -12.6720 2.00000
53 -12.5003 2.00000
54 -12.4785 2.00000
55 -11.8663 2.00000
56 -11.6972 2.00000
57 -11.6644 2.00000
58 -11.5347 2.00000
59 -11.4981 2.00000
60 -11.1289 2.00000
61 -11.1196 2.00000
62 -11.0935 2.00000
63 -11.0452 2.00000
64 -10.9435 2.00000
65 -10.7620 2.00000
66 -10.7585 2.00000
67 -10.6143 2.00000
68 -10.5624 2.00000
69 -10.4530 2.00000
70 -10.4126 2.00000
71 -10.2661 2.00000
72 -10.1861 2.00000
73 -10.1521 2.00000
74 -10.0918 2.00000
75 -10.0746 2.00000
76 -9.9109 2.00000
77 -9.8852 2.00000
78 -9.7734 2.00000
79 -9.6956 2.00000
80 -9.6543 2.00000
81 -9.6294 2.00000
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84 -9.3087 2.00000
85 -8.9638 2.00000
86 -8.9016 2.00000
87 -8.7338 2.00000
88 -8.5421 2.00000
89 -8.4246 2.00000
90 -8.4043 2.00000
91 -8.3787 2.00000
92 -8.3522 2.00000
93 -8.2909 2.00000
94 -8.2347 2.00000
95 -8.2184 2.00000
96 -8.1834 2.00000
97 -8.1518 2.00000
98 -8.0720 2.00000
99 -7.9385 2.00000
100 -7.8453 2.00000
101 -7.8324 2.00000
102 -7.8055 2.00000
103 -7.8010 2.00000
104 -7.7640 2.00000
105 -7.7103 2.00000
106 -7.7009 2.00000
107 -7.6325 2.00000
108 -7.6311 2.00000
109 -7.6081 2.00000
110 -7.5687 2.00000
111 -7.4368 2.00000
112 -7.4339 2.00000
113 -7.3955 2.00000
114 -7.3716 2.00000
115 -7.3507 2.00000
116 -7.1542 2.00000
117 -7.0217 2.00000
118 -6.8730 2.00000
119 -6.8672 2.00000
120 -6.6826 2.00000
121 -6.6357 2.00000
122 -6.6163 2.00000
123 -6.6040 2.00000
124 -6.5340 2.00000
125 -6.3771 2.00000
126 -6.2583 2.00000
127 -6.1518 2.00000
128 -6.1231 2.00000
129 -6.0852 2.00000
130 -6.0388 2.00000
131 -5.9074 2.00000
132 -5.8476 2.00000
133 -5.3570 2.00000
134 -5.2940 2.00000
135 -5.2199 2.00000
136 -5.1795 2.00000
137 -5.1187 2.00000
138 -5.0569 2.00000
139 -4.9515 2.00000
140 -4.7146 2.00000
141 -4.6329 2.00000
142 -4.6222 2.00000
143 -4.4817 2.00000
144 -4.4514 2.00000
145 -4.3211 2.00000
146 -4.2780 2.00000
147 -4.1729 2.00000
148 -4.1656 2.00000
149 -4.1314 2.00000
150 -4.0619 2.00000
151 -4.0035 2.00000
152 -3.9876 2.00000
153 -3.6709 2.00000
154 -3.5806 2.00000
155 -2.7035 2.00000
156 -2.6799 2.00000
157 -2.6027 2.00000
158 -2.4982 2.00000
159 -2.3651 2.00000
160 -2.3511 2.00000
161 -1.2801 0.00000
162 -0.0013 0.00000
163 0.2214 0.00000
164 0.6253 0.00000
165 1.1894 0.00000
166 1.4436 0.00000
167 1.8676 0.00000
168 1.9805 0.00000
169 2.1075 0.00000
170 2.1808 0.00000
171 2.2067 0.00000
172 2.4458 0.00000
173 2.5852 0.00000
174 2.6116 0.00000
175 2.8039 0.00000
176 2.9550 0.00000
177 3.0167 0.00000
178 3.0518 0.00000
179 3.0746 0.00000
180 3.1755 0.00000
181 3.1808 0.00000
182 3.3093 0.00000
183 3.4250 0.00000
184 3.5024 0.00000
185 3.5486 0.00000
186 3.7294 0.00000
187 3.7719 0.00000
188 3.7986 0.00000
189 3.8815 0.00000
190 3.9137 0.00000
191 4.0188 0.00000
192 4.1190 0.00000
193 4.1593 0.00000
194 4.2237 0.00000
195 4.3250 0.00000
196 4.3365 0.00000
197 4.3413 0.00000
198 4.5460 0.00000
199 4.5518 0.00000
200 4.6903 0.00000
201 4.8872 0.00000
202 5.0922 0.00000
203 5.1517 0.00000
204 5.1608 0.00000
205 5.2398 0.00000
206 5.2706 0.00000
207 5.3273 0.00000
208 5.3732 0.00000
209 5.4496 0.00000
210 5.5073 0.00000
211 5.5208 0.00000
212 5.5913 0.00000
213 5.6009 0.00000
214 5.6412 0.00000
215 5.6841 0.00000
216 5.7158 0.00000
217 5.7868 0.00000
218 5.7930 0.00000
219 5.8702 0.00000
220 5.9130 0.00000
221 5.9199 0.00000
222 5.9637 0.00000
223 6.0571 0.00000
224 6.1318 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3766 2.00000
2 -28.3674 2.00000
3 -26.1362 2.00000
4 -26.1294 2.00000
5 -25.5908 2.00000
6 -25.5449 2.00000
7 -25.3946 2.00000
8 -25.3570 2.00000
9 -25.2817 2.00000
10 -25.1648 2.00000
11 -24.9777 2.00000
12 -24.9530 2.00000
13 -24.8978 2.00000
14 -24.8854 2.00000
15 -24.5469 2.00000
16 -24.5367 2.00000
17 -24.2979 2.00000
18 -24.2824 2.00000
19 -24.0779 2.00000
20 -24.0608 2.00000
21 -23.9616 2.00000
22 -23.9024 2.00000
23 -23.1696 2.00000
24 -23.1533 2.00000
25 -23.0698 2.00000
26 -23.0658 2.00000
27 -22.1944 2.00000
28 -22.1891 2.00000
29 -21.8907 2.00000
30 -21.8867 2.00000
31 -21.5580 2.00000
32 -21.4662 2.00000
33 -21.4326 2.00000
34 -21.3657 2.00000
35 -20.7845 2.00000
36 -20.7034 2.00000
37 -20.6331 2.00000
38 -20.5694 2.00000
39 -20.4314 2.00000
40 -20.4123 2.00000
41 -14.6554 2.00000
42 -14.4876 2.00000
43 -13.9525 2.00000
44 -13.9353 2.00000
45 -13.7467 2.00000
46 -13.6757 2.00000
47 -13.2420 2.00000
48 -13.1369 2.00000
49 -12.9614 2.00000
50 -12.9606 2.00000
51 -12.7013 2.00000
52 -12.6660 2.00000
53 -12.4348 2.00000
54 -12.3777 2.00000
55 -11.7970 2.00000
56 -11.7718 2.00000
57 -11.4624 2.00000
58 -11.4062 2.00000
59 -11.4008 2.00000
60 -11.1480 2.00000
61 -11.1067 2.00000
62 -11.0834 2.00000
63 -11.0351 2.00000
64 -10.9866 2.00000
65 -10.7450 2.00000
66 -10.7385 2.00000
67 -10.6440 2.00000
68 -10.5294 2.00000
69 -10.4122 2.00000
70 -10.3795 2.00000
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74 -10.0931 2.00000
75 -9.9884 2.00000
76 -9.9519 2.00000
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86 -8.9530 2.00000
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88 -8.5758 2.00000
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90 -8.4477 2.00000
91 -8.3741 2.00000
92 -8.2763 2.00000
93 -8.2115 2.00000
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95 -8.1598 2.00000
96 -8.1563 2.00000
97 -8.0907 2.00000
98 -8.0565 2.00000
99 -7.9857 2.00000
100 -7.9184 2.00000
101 -7.8994 2.00000
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111 -7.4622 2.00000
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116 -7.3493 2.00000
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118 -6.9259 2.00000
119 -6.7784 2.00000
120 -6.7053 2.00000
121 -6.6201 2.00000
122 -6.5978 2.00000
123 -6.5378 2.00000
124 -6.4906 2.00000
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145 -4.3457 2.00000
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150 -4.0493 2.00000
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155 -2.6930 2.00000
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157 -2.5749 2.00000
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160 -2.3581 2.00000
161 -0.9135 0.00000
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163 0.5592 0.00000
164 0.7600 0.00000
165 0.8980 0.00000
166 1.4644 0.00000
167 1.6073 0.00000
168 1.8594 0.00000
169 2.0015 0.00000
170 2.1342 0.00000
171 2.3378 0.00000
172 2.5187 0.00000
173 2.6068 0.00000
174 2.6746 0.00000
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196 4.4890 0.00000
197 4.4959 0.00000
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199 4.6941 0.00000
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202 4.9091 0.00000
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204 5.1293 0.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288458
Edisp (eV): -5.41420
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81354.16672 81817.43288-88437.36425 -459.09958 251.68879 509.19386
Hartree 86133.28901 86479.15507-80619.36926 -287.29599 110.88885 289.06369
E(xc) -1471.45559 -1470.73022 -1474.13142 -0.72119 0.67574 1.57670
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n-local -842.26081 -835.70310 -859.14037 -2.62843 -2.51140 1.73531
augment 207.97596 208.22451 219.78760 1.34354 -2.71959 -2.39662
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84303 -6.82734 -5.97346 0.14122 -0.10328 0.04397
-------------------------------------------------------------------------------------
Total 6.33452 3.14149 -2.18169 -2.41612 0.51331 -0.04596
in kB 5.46797 2.71174 -1.88324 -2.08560 0.44309 -0.03968
external pressure = 2.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.259E+02 0.192E+02 0.176E+03 -.263E-12 -.274E-12 -.399E-11 0.259E+02 -.192E+02 -.176E+03 -.242E-01 -.322E-02 -.208E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08313 9.73155 15.15202 0.010242 0.029977 -0.009324
3.47789 4.78125 15.15202 0.010242 0.029977 -0.009324
6.82654 9.16731 21.20463 0.047742 0.025928 0.003720
3.22130 4.21701 21.20463 0.047742 0.025928 0.003720
3.18887 8.19998 19.00594 -0.027420 0.044139 0.001741
4.03745 1.34837 12.85391 -0.124617 0.025586 0.055828
6.79411 3.24968 19.00594 -0.027420 0.044139 0.001741
0.43222 6.29866 12.85391 -0.124617 0.025586 0.055828
0.83376 2.46397 18.83329 0.033031 -0.022029 0.000488
6.53703 7.03586 12.23258 0.053024 -0.028706 -0.014237
4.43899 7.41427 18.83329 0.033031 -0.022029 0.000488
2.93179 2.08557 12.23258 0.053024 -0.028706 -0.014237
3.19162 8.69100 20.50252 0.012504 -0.000704 0.040688
4.30576 0.04870 12.23660 0.015824 -0.025354 -0.058998
6.79686 3.74070 20.50252 0.012504 -0.000704 0.040688
0.70053 4.99900 12.23660 0.015824 -0.025354 -0.058998
3.13061 9.39348 18.19248 -0.007930 0.018155 -0.006571
3.64325 1.05625 14.33423 0.063390 0.004573 -0.058137
6.73584 4.44318 18.19248 -0.007930 0.018155 -0.006571
0.03802 6.00655 14.33423 0.063390 0.004573 -0.058137
2.02204 7.30091 18.83321 0.016381 -0.012421 0.051316
5.26892 2.20882 12.89082 0.009113 0.024578 -0.035031
5.62727 2.35061 18.83321 0.016381 -0.012421 0.051316
1.66369 7.15912 12.89082 0.009113 0.024578 -0.035031
1.14717 0.60860 16.64371 -0.003168 -0.036511 0.035450
5.67540 8.66686 14.03546 0.002925 0.022403 0.009864
4.75241 5.55889 16.64371 -0.003168 -0.036511 0.035450
2.07016 3.71657 14.03546 0.002925 0.022403 0.009864
1.81278 4.98283 16.45699 -0.018719 0.024070 0.040471
4.96346 4.67381 13.85034 -0.006373 -0.024771 -0.032830
5.41801 0.03253 16.45699 -0.018719 0.024070 0.040471
1.35822 9.62410 13.85034 -0.006373 -0.024771 -0.032830
0.61932 7.85056 15.98826 -0.043534 -0.086779 -0.038518
6.86387 1.94301 14.81468 0.075739 -0.028225 0.035105
4.22456 2.90026 15.98826 -0.043534 -0.086779 -0.038518
3.25864 6.89330 14.81468 0.075739 -0.028225 0.035105
1.17917 0.60258 20.69400 -0.037012 0.023536 0.042468
1.09930 7.84753 21.95196 0.010387 -0.007104 0.056329
4.78441 5.55288 20.69400 -0.037012 0.023536 0.042468
4.70453 2.89724 21.95196 0.010387 -0.007104 0.056329
1.64205 5.50970 20.65236 -0.028651 0.059704 -0.005005
1.72412 2.97276 21.98160 0.005934 -0.018920 0.040554
5.24729 0.55941 20.65236 -0.028651 0.059704 -0.005005
5.32936 7.92306 21.98160 0.005934 -0.018920 0.040554
3.13818 5.23748 23.09982 0.050156 0.025576 -0.056766
3.24818 3.42466 19.36660 0.036681 -0.021241 -0.036121
6.74341 0.28719 23.09982 0.050156 0.025576 -0.056766
6.85342 8.37496 19.36660 0.036681 -0.021241 -0.036121
1.02977 1.45990 17.09679 -0.003041 0.027325 -0.027661
6.06276 8.00521 13.35913 -0.025122 -0.027935 0.035556
4.63500 6.41020 17.09679 -0.003041 0.027325 -0.027661
2.45753 3.05492 13.35913 -0.025122 -0.027935 0.035556
1.87466 0.14011 17.10027 -0.015011 0.009628 -0.000464
5.11339 9.21147 13.38443 -0.003830 -0.024257 -0.011481
5.47990 5.09041 17.10027 -0.015011 0.009628 -0.000464
1.50816 4.26117 13.38443 -0.003830 -0.024257 -0.011481
1.09173 4.74690 15.83179 -0.023057 0.085752 -0.054282
5.82104 5.16025 13.98703 -0.003343 0.016998 0.048290
4.69696 9.69720 15.83179 -0.023057 0.085752 -0.054282
2.21580 0.20996 13.98703 -0.003343 0.016998 0.048290
1.61325 5.91664 16.67584 0.005837 -0.033442 0.002928
5.11883 3.87811 13.27606 -0.018482 -0.000860 0.011009
5.21848 0.96634 16.67584 0.005837 -0.033442 0.002928
1.51359 8.82840 13.27606 -0.018482 -0.000860 0.011009
1.55806 7.91831 15.70346 0.015983 -0.010554 -0.003573
6.24719 2.04502 13.98874 0.011374 -0.033656 0.002608
5.16330 2.96801 15.70346 0.015983 -0.010554 -0.003573
2.64195 6.99531 13.98874 0.011374 -0.033656 0.002608
0.27756 7.12393 15.32163 0.030963 0.056818 0.046002
0.49351 2.38745 14.55239 -0.000864 0.002649 0.014726
3.88279 2.17363 15.32163 0.030963 0.056818 0.046002
4.09875 7.33775 14.55239 -0.000864 0.002649 0.014726
1.04356 1.20196 19.89436 -0.026900 0.009324 -0.009934
1.03856 6.93663 21.55938 0.000422 -0.006022 -0.007123
4.64880 6.15226 19.89436 -0.026900 0.009324 -0.009934
4.64379 1.98633 21.55938 0.000422 -0.006022 -0.007123
1.98572 0.05447 20.49800 0.048635 -0.045271 -0.008951
1.95215 8.16119 21.53335 -0.012144 0.023389 -0.043471
5.59095 5.00477 20.49800 0.048635 -0.045271 -0.008951
5.55739 3.21090 21.53335 -0.012144 0.023389 -0.043471
0.82913 4.96575 20.46536 0.002165 0.010941 -0.032553
0.87093 3.24597 21.54510 -0.018646 -0.004541 -0.037646
4.43436 0.01545 20.46536 0.002165 0.010941 -0.032553
4.47616 8.19626 21.54510 -0.018646 -0.004541 -0.037646
1.80426 6.10280 19.84004 -0.003630 -0.043686 -0.010306
1.75155 2.01322 21.74121 -0.015350 -0.017416 -0.023241
5.40950 1.15250 19.84004 -0.003630 -0.043686 -0.010306
5.35678 6.96352 21.74121 -0.015350 -0.017416 -0.023241
2.61392 6.05969 23.08991 -0.022677 0.021542 0.013254
2.42564 3.21107 18.86761 -0.039063 0.003477 -0.011034
6.21915 1.10939 23.08991 -0.022677 0.021542 0.013254
6.03088 8.16137 18.86761 -0.039063 0.003477 -0.011034
6.36386 9.63171 23.80098 -0.022376 -0.045112 0.029605
0.42348 8.05987 18.84959 -0.007490 0.009450 0.015256
2.75862 4.68142 23.80098 -0.022376 -0.045112 0.029605
4.02872 3.10958 18.84959 -0.007490 0.009450 0.015256
-----------------------------------------------------------------------------------
total drift: -0.001180 -0.001549 0.000148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1360575948 eV
energy without entropy= -505.1360575948 energy(sigma->0) = -505.13605759
d Force = 0.5596176E-02[ 0.346E-02, 0.774E-02] d Energy = 0.5701650E-02-0.105E-03
d Force =-0.2251986E+02[-0.225E+02,-0.226E+02] d Ewald =-0.2251974E+02-0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3822123E-01 (-0.2024808E+01)
number of electron 319.9999999 magnetization
augmentation part 24.3000059 magnetization
free energy = -0.499683632497E+03 energy without entropy= -0.499683632497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3828554E-01 (-0.4385047E-01)
number of electron 319.9999999 magnetization
augmentation part 24.3018373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
0.9401
free energy = -0.499721918041E+03 energy without entropy= -0.499721918041E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2688388E-02 (-0.1007890E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3012599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
1.0583 1.6229
free energy = -0.499719229653E+03 energy without entropy= -0.499719229653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5307768E-03 (-0.6692271E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3014055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
2.0152 1.0443 1.0443
free energy = -0.499718698876E+03 energy without entropy= -0.499718698876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4527987E-04 (-0.1357883E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3010027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.4214 1.0778 1.0778 0.8212
free energy = -0.499718653596E+03 energy without entropy= -0.499718653596E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2653934E-04 (-0.1838996E-04)
number of electron 319.9999999 magnetization
augmentation part 24.3010922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
2.4812 1.1614 1.1614 0.8943 0.8943
free energy = -0.499718680136E+03 energy without entropy= -0.499718680136E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3049950E-05 (-0.1996220E-05)
number of electron 319.9999999 magnetization
augmentation part 24.3010922 magnetization
free energy = -0.499718677086E+03 energy without entropy= -0.499718677086E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.4519 7 -99.9268 8 -96.4519 9 -79.6827 10 -75.9270
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91 -45.2241 92 -43.1957 93 -45.2781 94 -43.0822 95 -45.2781
96 -43.0822
E-fermi : -2.1207 XC(G=0): -4.1925 alpha+bet : -3.1374
Fermi energy: -2.1207262969
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288498
Edisp (eV): -5.41611
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81397.87058 81863.52453-88482.53052 -461.82071 253.27677 521.10341
Hartree 86175.49531 86524.10142-80662.42163 -290.82926 111.09315 295.35278
E(xc) -1471.45661 -1470.72547 -1474.12987 -0.71842 0.67329 1.60462
Local ************************164782.82542 730.77298 -323.46741 -775.11540
n-local -842.30041 -835.56845 -859.02554 -2.59828 -2.48151 1.68415
augment 207.90392 208.25717 219.82512 1.28573 -2.74654 -2.46953
Kinetic 6082.29987 6075.32500 6266.79859 21.19362 -35.79369 -42.02453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83933 -6.84145 -5.97574 0.14674 -0.09321 0.03941
-------------------------------------------------------------------------------------
Total 6.15355 3.00222 -1.89552 -2.56759 0.46084 0.17490
in kB 5.31176 2.59153 -1.63622 -2.21635 0.39780 0.15098
external pressure = 2.09 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.318E+01 -.666E+01 0.156E+03 -.670E+01 0.720E+01 -.161E+03 0.354E+01 -.568E+00 0.470E+01 -.303E-03 0.102E-03 -.162E-02
0.273E+02 0.261E+02 0.773E+02 -.294E+02 -.301E+02 -.809E+02 0.208E+01 0.406E+01 0.361E+01 -.316E-03 -.337E-03 -.154E-02
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0.408E+02 -.697E+02 -.191E+03 -.453E+02 0.770E+02 0.191E+03 0.439E+01 -.719E+01 0.234E+00 0.251E-05 -.506E-04 -.711E-03
0.396E+02 0.116E+02 -.500E+01 -.466E+02 -.133E+02 0.862E+00 0.678E+01 0.171E+01 0.401E+01 0.273E-03 0.691E-05 -.986E-03
0.408E+02 -.697E+02 -.191E+03 -.453E+02 0.770E+02 0.191E+03 0.439E+01 -.719E+01 0.234E+00 0.242E-05 -.507E-04 -.712E-03
0.396E+02 0.116E+02 -.500E+01 -.466E+02 -.133E+02 0.862E+00 0.678E+01 0.171E+01 0.401E+01 0.273E-03 0.706E-05 -.985E-03
0.303E+02 0.465E+02 -.248E+03 -.335E+02 -.517E+02 0.254E+03 0.310E+01 0.512E+01 -.610E+01 -.435E-04 0.702E-05 -.424E-03
-.332E+02 0.195E+02 -.520E+01 0.393E+02 -.219E+02 0.116E+01 -.621E+01 0.245E+01 0.409E+01 -.124E-03 0.144E-04 -.127E-02
0.303E+02 0.465E+02 -.248E+03 -.335E+02 -.517E+02 0.254E+03 0.310E+01 0.512E+01 -.610E+01 -.435E-04 0.697E-05 -.424E-03
-.332E+02 0.195E+02 -.520E+01 0.393E+02 -.219E+02 0.116E+01 -.621E+01 0.245E+01 0.409E+01 -.124E-03 0.144E-04 -.127E-02
-----------------------------------------------------------------------------------------------
-.293E+02 0.198E+02 0.176E+03 -.327E-12 0.732E-12 -.126E-11 0.293E+02 -.197E+02 -.176E+03 -.201E-01 -.174E-01 -.328E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07965 9.73459 15.15507 0.015871 0.017497 -0.029118
3.47441 4.78429 15.15507 0.015871 0.017497 -0.029118
6.82574 9.16736 21.20407 0.065843 0.030521 0.011743
3.22051 4.21706 21.20407 0.065843 0.030521 0.011743
3.18820 8.19832 19.00529 0.085201 0.104324 0.075922
4.04196 1.33891 12.86087 -0.144669 0.234183 -0.050503
6.79343 3.24803 19.00529 0.085201 0.104324 0.075922
0.43672 6.28920 12.86087 -0.144669 0.234183 -0.050503
0.83930 2.46999 18.83367 -0.069198 -0.051448 0.008105
6.53742 7.02067 12.23554 0.113104 -0.055544 0.054870
4.44454 7.42028 18.83367 -0.069198 -0.051448 0.008105
2.93219 2.07037 12.23554 0.113104 -0.055544 0.054870
3.18957 8.69218 20.50098 0.003522 -0.059332 0.089157
4.31165 0.04220 12.24284 0.058378 -0.123469 -0.092839
6.79480 3.74188 20.50098 0.003522 -0.059332 0.089157
0.70641 4.99249 12.24284 0.058378 -0.123469 -0.092839
3.12920 9.39401 18.19881 -0.035909 0.101882 -0.130215
3.64999 1.04736 14.33998 0.068668 0.002659 -0.033184
6.73444 4.44372 18.19881 -0.035909 0.101882 -0.130215
0.04476 5.99765 14.33998 0.068668 0.002659 -0.033184
2.02182 7.29988 18.82862 0.030122 -0.074617 0.074196
5.27118 2.20743 12.89232 -0.092731 -0.040033 -0.023652
5.62706 2.34958 18.82862 0.030122 -0.074617 0.074196
1.66594 7.15772 12.89232 -0.092731 -0.040033 -0.023652
1.13657 0.60717 16.65216 0.017168 -0.051316 0.059267
5.68342 8.66095 14.03318 -0.016220 0.039723 -0.036824
4.74181 5.55747 16.65216 0.017168 -0.051316 0.059267
2.07818 3.71066 14.03318 -0.016220 0.039723 -0.036824
1.79822 4.98608 16.43907 0.015025 0.010550 0.065870
4.96553 4.67380 13.85765 -0.087795 -0.173799 -0.119688
5.40345 0.03579 16.43907 0.015025 0.010550 0.065870
1.36029 9.62409 13.85765 -0.087795 -0.173799 -0.119688
0.61529 7.85036 15.98929 -0.127667 -0.071607 0.015371
6.86524 1.94788 14.81499 0.183749 -0.001309 0.064817
4.22053 2.90006 15.98929 -0.127667 -0.071607 0.015371
3.26000 6.89818 14.81499 0.183749 -0.001309 0.064817
1.17811 0.60607 20.69370 -0.090320 0.055407 0.040129
1.09795 7.84813 21.95174 0.062132 -0.081604 -0.010570
4.78334 5.55637 20.69370 -0.090320 0.055407 0.040129
4.70319 2.89784 21.95174 0.062132 -0.081604 -0.010570
1.64455 5.51040 20.65729 -0.055875 0.141476 -0.161168
1.72446 2.97259 21.98030 -0.011311 -0.056802 0.030412
5.24978 0.56010 20.65729 -0.055875 0.141476 -0.161168
5.32970 7.92288 21.98030 -0.011311 -0.056802 0.030412
3.13579 5.23761 23.10260 0.176791 -0.002621 -0.171831
3.24809 3.42802 19.36400 0.265425 -0.014386 -0.003597
6.74103 0.28732 23.10260 0.176791 -0.002621 -0.171831
6.85333 8.37832 19.36400 0.265425 -0.014386 -0.003597
1.03384 1.46889 17.08905 -0.001864 0.020591 -0.034346
6.07187 7.99853 13.35722 -0.040984 -0.017472 0.046678
4.63907 6.41919 17.08905 -0.001864 0.020591 -0.034346
2.46663 3.04824 13.35722 -0.040984 -0.017472 0.046678
1.86921 0.14218 17.10536 -0.029787 0.020831 -0.011071
5.12005 9.20503 13.37947 0.030114 -0.060574 0.022219
5.47444 5.09247 17.10536 -0.029787 0.020831 -0.011071
1.51482 4.25474 13.37947 0.030114 -0.060574 0.022219
1.08203 4.77572 15.79837 -0.041161 0.109873 -0.058012
5.82257 5.15605 13.99019 0.069849 0.059318 0.062924
4.68726 9.72601 15.79837 -0.041161 0.109873 -0.058012
2.21734 0.20575 13.99019 0.069849 0.059318 0.062924
1.61211 5.91708 16.67895 -0.007878 -0.038132 -0.002773
5.11547 3.87771 13.27738 -0.029982 0.084845 0.084889
5.21735 0.96679 16.67895 -0.007878 -0.038132 -0.002773
1.51023 8.82800 13.27738 -0.029982 0.084845 0.084889
1.55208 7.91946 15.70692 0.122285 0.004025 -0.030691
6.24789 2.05134 13.99197 -0.003304 -0.038512 -0.033274
5.15731 2.96916 15.70692 0.122285 0.004025 -0.030691
2.64265 7.00164 13.99197 -0.003304 -0.038512 -0.033274
0.27757 7.12215 15.32599 0.012540 0.055162 0.036847
0.49741 2.39047 14.55027 -0.069710 -0.028925 0.037124
3.88280 2.17186 15.32599 0.012540 0.055162 0.036847
4.10265 7.34076 14.55027 -0.069710 -0.028925 0.037124
1.04434 1.20403 19.89166 -0.016968 -0.006085 0.011569
1.03757 6.93571 21.55651 -0.003885 0.065867 0.040552
4.64958 6.15432 19.89166 -0.016968 -0.006085 0.011569
4.64280 1.98541 21.55651 -0.003885 0.065867 0.040552
1.98247 0.05604 20.50139 0.099205 -0.074483 -0.032411
1.95482 8.15725 21.53406 -0.064208 0.035556 -0.022409
5.58771 5.00634 20.50139 0.099205 -0.074483 -0.032411
5.56006 3.20695 21.53406 -0.064208 0.035556 -0.022409
0.83154 4.96466 20.46849 0.034152 0.039988 -0.030542
0.86875 3.24454 21.54746 -0.004565 0.001371 -0.036780
4.43678 0.01436 20.46849 0.034152 0.039988 -0.030542
4.47399 8.19484 21.54746 -0.004565 0.001371 -0.036780
1.80691 6.10682 19.84058 -0.033325 -0.140122 0.107612
1.75039 2.01205 21.73912 -0.013228 0.017865 -0.015244
5.41215 1.15652 19.84058 -0.033325 -0.140122 0.107612
5.35563 6.96235 21.73912 -0.013228 0.017865 -0.015244
2.61018 6.05650 23.09170 -0.085717 0.083393 0.034015
2.42648 3.21186 18.87132 -0.158102 -0.030638 -0.096564
6.21541 1.10621 23.09170 -0.085717 0.083393 0.034015
6.03171 8.16215 18.87132 -0.158102 -0.030638 -0.096564
6.36681 9.62538 23.79800 -0.084759 -0.087259 0.121294
0.42521 8.06283 18.84503 -0.108021 0.043182 0.071724
2.76158 4.67508 23.79800 -0.084759 -0.087259 0.121294
4.03044 3.11254 18.84503 -0.108021 0.043182 0.071724
-----------------------------------------------------------------------------------
total drift: -0.002212 -0.002083 0.002607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1347853200 eV
energy without entropy= -505.1347853200 energy(sigma->0) = -505.13478532
d Force =-0.1358448E-02[-0.963E-02, 0.691E-02] d Energy =-0.1272275E-02-0.862E-04
d Force =-0.4463041E+02[-0.444E+02,-0.449E+02] d Ewald =-0.4462925E+02-0.116E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8148946E-02 (-0.6842795E+00)
number of electron 320.0000003 magnetization
augmentation part 24.3022539 magnetization
free energy = -0.499710531190E+03 energy without entropy= -0.499710531190E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1323606E-01 (-0.1523269E-01)
number of electron 320.0000003 magnetization
augmentation part 24.3042603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
0.9219
free energy = -0.499723767251E+03 energy without entropy= -0.499723767251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9662315E-03 (-0.3599487E-03)
number of electron 320.0000003 magnetization
augmentation part 24.3018268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
1.0425 1.6119
free energy = -0.499722801020E+03 energy without entropy= -0.499722801020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1622502E-03 (-0.2504615E-03)
number of electron 320.0000003 magnetization
augmentation part 24.3011183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
1.9577 1.0299 1.0299
free energy = -0.499722638769E+03 energy without entropy= -0.499722638769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1732934E-04 (-0.4849011E-04)
number of electron 320.0000003 magnetization
augmentation part 24.3015277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.3876 1.0642 1.0642 0.8467
free energy = -0.499722621440E+03 energy without entropy= -0.499722621440E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1257934E-04 (-0.6944619E-05)
number of electron 320.0000003 magnetization
augmentation part 24.3014321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.4644 1.1674 1.1674 0.9426 0.9426
free energy = -0.499722634019E+03 energy without entropy= -0.499722634019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8907227E-07 (-0.6637315E-06)
number of electron 320.0000003 magnetization
augmentation part 24.3014321 magnetization
free energy = -0.499722633930E+03 energy without entropy= -0.499722633930E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5326 2 -41.5326 3 -44.5157 4 -44.5157 5 -99.9269
6 -96.4419 7 -99.9269 8 -96.4419 9 -79.6840 10 -75.9300
11 -79.6840 12 -75.9300 13 -80.0241 14 -75.9652 15 -80.0241
16 -75.9652 17 -79.2509 18 -76.3935 19 -79.2509 20 -76.3935
21 -79.6453 22 -76.2974 23 -79.6453 24 -76.2974 25 -78.4003
26 -76.7866 27 -78.4003 28 -76.7866 29 -78.3536 30 -76.8064
31 -78.3536 32 -76.8064 33 -77.5338 34 -77.2790 35 -77.5338
36 -77.2790 37 -80.6333 38 -80.5836 39 -80.6333 40 -80.5836
41 -80.6197 42 -80.5210 43 -80.6197 44 -80.5210 45 -81.4085
46 -79.7748 47 -81.4085 48 -79.7748 49 -42.3744 50 -39.6615
51 -42.3744 52 -39.6615 53 -42.1286 54 -39.7349 55 -42.1286
56 -39.7349 57 -41.8598 58 -40.1466 59 -41.8598 60 -40.1466
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288474
Edisp (eV): -5.41494
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81372.48555 81836.75286-88456.28741 -460.24023 252.42798 514.17319
Hartree 86150.89260 86497.89773-80637.30726 -288.78202 110.98566 291.68571
E(xc) -1471.45961 -1470.73225 -1474.13502 -0.71975 0.67499 1.58770
Local ************************164731.64461 726.69004 -322.70445 -765.23225
n-local -842.28317 -835.65597 -859.09872 -2.61386 -2.49888 1.71236
augment 207.94630 208.23897 219.80407 1.31929 -2.73272 -2.42773
Kinetic 6082.70283 6075.21459 6266.55256 21.72686 -35.55476 -41.49643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84124 -6.83293 -5.97403 0.14333 -0.09936 0.04219
-------------------------------------------------------------------------------------
Total 6.26204 3.09420 -2.06254 -2.47634 0.49846 0.04475
in kB 5.40541 2.67092 -1.78039 -2.13758 0.43027 0.03862
external pressure = 2.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.724E+02 -.120E+02 0.650E+02 0.802E+02 0.126E+02 -.673E+02 -.773E+01 -.604E+00 0.230E+01 0.119E-03 -.592E-04 0.619E-03
0.305E+01 -.647E+01 0.156E+03 -.655E+01 0.700E+01 -.161E+03 0.352E+01 -.558E+00 0.469E+01 0.163E-03 -.487E-04 0.613E-03
0.272E+02 0.260E+02 0.773E+02 -.292E+02 -.300E+02 -.808E+02 0.207E+01 0.402E+01 0.359E+01 0.161E-03 0.134E-03 0.554E-03
-.592E+02 -.314E+02 0.116E+03 0.659E+02 0.350E+02 -.118E+03 -.681E+01 -.359E+01 0.204E+01 -.389E-04 0.108E-03 0.548E-03
0.272E+02 0.260E+02 0.773E+02 -.292E+02 -.300E+02 -.808E+02 0.207E+01 0.402E+01 0.359E+01 0.161E-03 0.134E-03 0.554E-03
-.592E+02 -.314E+02 0.116E+03 0.659E+02 0.350E+02 -.118E+03 -.681E+01 -.359E+01 0.204E+01 -.390E-04 0.108E-03 0.548E-03
0.102E+01 -.203E+02 -.452E+02 -.204E+01 0.246E+02 0.396E+02 0.101E+01 -.424E+01 0.562E+01 0.150E-04 -.601E-04 0.296E-03
0.196E+02 0.606E+02 -.142E+03 -.201E+02 -.676E+02 0.139E+03 0.527E+00 0.701E+01 0.293E+01 0.259E-04 0.128E-05 0.309E-03
0.102E+01 -.203E+02 -.452E+02 -.204E+01 0.246E+02 0.396E+02 0.101E+01 -.424E+01 0.562E+01 0.148E-04 -.601E-04 0.296E-03
0.196E+02 0.606E+02 -.142E+03 -.201E+02 -.676E+02 0.139E+03 0.527E+00 0.701E+01 0.293E+01 0.258E-04 0.142E-05 0.309E-03
-.488E+02 0.158E+02 -.109E+03 0.550E+02 -.201E+02 0.108E+03 -.616E+01 0.419E+01 0.139E+01 -.713E-04 0.175E-04 0.297E-03
-.491E+02 -.196E+02 -.152E+03 0.554E+02 0.220E+02 0.149E+03 -.630E+01 -.237E+01 0.297E+01 -.413E-04 0.138E-04 0.297E-03
-.488E+02 0.158E+02 -.109E+03 0.550E+02 -.201E+02 0.108E+03 -.616E+01 0.419E+01 0.139E+01 -.712E-04 0.174E-04 0.297E-03
-.491E+02 -.196E+02 -.152E+03 0.554E+02 0.220E+02 0.149E+03 -.630E+01 -.237E+01 0.297E+01 -.414E-04 0.138E-04 0.297E-03
0.486E+02 0.156E+02 -.106E+03 -.548E+02 -.197E+02 0.105E+03 0.614E+01 0.410E+01 0.132E+01 0.808E-04 0.121E-03 0.207E-03
0.512E+02 -.161E+02 -.149E+03 -.577E+02 0.182E+02 0.146E+03 0.646E+01 -.213E+01 0.320E+01 -.971E-05 -.220E-04 0.279E-03
0.486E+02 0.156E+02 -.106E+03 -.548E+02 -.197E+02 0.105E+03 0.614E+01 0.410E+01 0.132E+01 0.805E-04 0.121E-03 0.207E-03
0.512E+02 -.161E+02 -.149E+03 -.577E+02 0.182E+02 0.146E+03 0.646E+01 -.213E+01 0.320E+01 -.975E-05 -.220E-04 0.279E-03
-.225E+01 -.150E+02 -.438E+02 0.333E+01 0.188E+02 0.385E+02 -.111E+01 -.384E+01 0.528E+01 -.773E-04 -.132E-03 0.374E-03
-.143E+02 0.680E+02 -.160E+03 0.146E+02 -.756E+02 0.158E+03 -.248E+00 0.760E+01 0.180E+01 -.437E-04 -.677E-04 0.263E-03
-.225E+01 -.150E+02 -.438E+02 0.333E+01 0.188E+02 0.385E+02 -.111E+01 -.384E+01 0.528E+01 -.774E-04 -.132E-03 0.374E-03
-.143E+02 0.680E+02 -.160E+03 0.146E+02 -.756E+02 0.158E+03 -.248E+00 0.760E+01 0.180E+01 -.437E-04 -.676E-04 0.263E-03
0.406E+02 -.696E+02 -.191E+03 -.450E+02 0.768E+02 0.191E+03 0.436E+01 -.717E+01 0.225E+00 0.923E-05 -.111E-06 0.111E-03
0.395E+02 0.115E+02 -.482E+01 -.463E+02 -.132E+02 0.735E+00 0.673E+01 0.168E+01 0.401E+01 -.134E-03 0.796E-05 0.301E-03
0.406E+02 -.696E+02 -.191E+03 -.450E+02 0.768E+02 0.191E+03 0.436E+01 -.717E+01 0.225E+00 0.926E-05 -.832E-07 0.111E-03
0.395E+02 0.115E+02 -.482E+01 -.463E+02 -.132E+02 0.735E+00 0.673E+01 0.168E+01 0.401E+01 -.134E-03 0.798E-05 0.301E-03
0.305E+02 0.461E+02 -.248E+03 -.337E+02 -.512E+02 0.254E+03 0.311E+01 0.506E+01 -.609E+01 0.370E-04 0.507E-05 -.290E-04
-.333E+02 0.196E+02 -.518E+01 0.395E+02 -.221E+02 0.108E+01 -.625E+01 0.247E+01 0.411E+01 0.524E-04 0.609E-05 0.440E-03
0.305E+02 0.461E+02 -.248E+03 -.337E+02 -.512E+02 0.254E+03 0.311E+01 0.506E+01 -.609E+01 0.370E-04 0.507E-05 -.291E-04
-.333E+02 0.196E+02 -.518E+01 0.395E+02 -.221E+02 0.108E+01 -.625E+01 0.247E+01 0.411E+01 0.523E-04 0.602E-05 0.440E-03
-----------------------------------------------------------------------------------------------
-.273E+02 0.194E+02 0.176E+03 0.154E-11 0.529E-12 0.237E-11 0.273E+02 -.194E+02 -.176E+03 0.844E-02 0.800E-02 0.988E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08167 9.73282 15.15330 0.012732 0.025036 -0.015876
3.47644 4.78252 15.15330 0.012732 0.025036 -0.015876
6.82621 9.16733 21.20439 0.055364 0.028002 0.008528
3.22097 4.21703 21.20439 0.055364 0.028002 0.008528
3.18859 8.19928 19.00567 0.019742 0.070105 0.034388
4.03934 1.34441 12.85682 -0.133278 0.112931 0.013828
6.79383 3.24899 19.00567 0.019742 0.070105 0.034388
0.43410 6.29471 12.85682 -0.133278 0.112931 0.013828
0.83607 2.46649 18.83345 -0.008808 -0.034499 0.003030
6.53719 7.02951 12.23382 0.079070 -0.038655 0.013849
4.44131 7.41678 18.83345 -0.008808 -0.034499 0.003030
2.93196 2.07922 12.23382 0.079070 -0.038655 0.013849
3.19076 8.69149 20.50188 0.008866 -0.025572 0.059138
4.30822 0.04598 12.23921 0.033267 -0.066422 -0.074276
6.79600 3.74120 20.50188 0.008866 -0.025572 0.059138
0.70299 4.99628 12.23921 0.033267 -0.066422 -0.074276
3.13002 9.39370 18.19513 -0.019760 0.052472 -0.058060
3.64607 1.05253 14.33663 0.065020 0.004384 -0.049522
6.73526 4.44341 18.19513 -0.019760 0.052472 -0.058060
0.04083 6.00283 14.33663 0.065020 0.004384 -0.049522
2.02195 7.30048 18.83129 0.021278 -0.038910 0.060240
5.26987 2.20824 12.89145 -0.034492 -0.002425 -0.031282
5.62718 2.35018 18.83129 0.021278 -0.038910 0.060240
1.66463 7.15853 12.89145 -0.034492 -0.002425 -0.031282
1.14274 0.60800 16.64724 0.004181 -0.045356 0.043102
5.67875 8.66439 14.03451 -0.004369 0.028734 -0.011176
4.74798 5.55830 16.64724 0.004181 -0.045356 0.043102
2.07352 3.71410 14.03451 -0.004369 0.028734 -0.011176
1.80669 4.98419 16.44951 -0.004251 0.016319 0.049116
4.96432 4.67380 13.85340 -0.039065 -0.086655 -0.069447
5.41193 0.03389 16.44951 -0.004251 0.016319 0.049116
1.35909 9.62410 13.85340 -0.039065 -0.086655 -0.069447
0.61764 7.85047 15.98869 -0.079297 -0.080658 -0.016459
6.86444 1.94504 14.81481 0.120868 -0.016555 0.046138
4.22287 2.90018 15.98869 -0.079297 -0.080658 -0.016459
3.25921 6.89534 14.81481 0.120868 -0.016555 0.046138
1.17873 0.60404 20.69388 -0.059670 0.037250 0.041064
1.09874 7.84778 21.95187 0.031880 -0.038334 0.027740
4.78396 5.55434 20.69388 -0.059670 0.037250 0.041064
4.70397 2.89749 21.95187 0.031880 -0.038334 0.027740
1.64310 5.50999 20.65442 -0.039209 0.094215 -0.070503
1.72427 2.97269 21.98106 -0.001181 -0.034826 0.035673
5.24833 0.55970 20.65442 -0.039209 0.094215 -0.070503
5.32950 7.92298 21.98106 -0.001181 -0.034826 0.035673
3.13718 5.23754 23.10098 0.103023 0.013562 -0.105553
3.24815 3.42607 19.36551 0.131727 -0.018562 -0.023844
6.74242 0.28724 23.10098 0.103023 0.013562 -0.105553
6.85338 8.37636 19.36551 0.131727 -0.018562 -0.023844
1.03147 1.46366 17.09355 -0.002751 0.027806 -0.028384
6.06657 8.00242 13.35834 -0.032050 -0.022990 0.040948
4.63671 6.41395 17.09355 -0.002751 0.027806 -0.028384
2.46133 3.05213 13.35834 -0.032050 -0.022990 0.040948
1.87238 0.14098 17.10240 -0.020282 0.013942 -0.003886
5.11618 9.20878 13.38236 0.010656 -0.039796 0.003051
5.47762 5.09127 17.10240 -0.020282 0.013942 -0.003886
1.51094 4.25848 13.38236 0.010656 -0.039796 0.003051
1.08767 4.75894 15.81782 -0.032330 0.094789 -0.057051
5.82168 5.15850 13.98835 0.026972 0.034494 0.054742
4.69291 9.70924 15.81782 -0.032330 0.094789 -0.057051
2.21644 0.20820 13.98835 0.026972 0.034494 0.054742
1.61277 5.91682 16.67714 -0.000122 -0.032559 0.001994
5.11742 3.87794 13.27661 -0.023339 0.035039 0.041972
5.21801 0.96653 16.67714 -0.000122 -0.032559 0.001994
1.51219 8.82823 13.27661 -0.023339 0.035039 0.041972
1.55556 7.91879 15.70491 0.060573 -0.004676 -0.014488
6.24748 2.04766 13.99009 0.006212 -0.035847 -0.011220
5.16080 2.96849 15.70491 0.060573 -0.004676 -0.014488
2.64225 6.99796 13.99009 0.006212 -0.035847 -0.011220
0.27756 7.12318 15.32345 0.023574 0.056698 0.042977
0.49514 2.38871 14.55151 -0.030023 -0.010843 0.024420
3.88280 2.17289 15.32345 0.023574 0.056698 0.042977
4.10038 7.33901 14.55151 -0.030023 -0.010843 0.024420
1.04389 1.20282 19.89323 -0.022576 0.002541 -0.000466
1.03814 6.93624 21.55818 -0.001291 0.024244 0.013190
4.64912 6.15312 19.89323 -0.022576 0.002541 -0.000466
4.64338 1.98595 21.55818 -0.001291 0.024244 0.013190
1.98436 0.05513 20.49942 0.069806 -0.057416 -0.018616
1.95327 8.15954 21.53365 -0.034079 0.028260 -0.034174
5.58960 5.00542 20.49942 0.069806 -0.057416 -0.018616
5.55850 3.20925 21.53365 -0.034079 0.028260 -0.034174
0.83014 4.96529 20.46667 0.015477 0.022957 -0.031565
0.87002 3.24537 21.54609 -0.012497 -0.002254 -0.036816
4.43537 0.01500 20.46667 0.015477 0.022957 -0.031565
4.47525 8.19567 21.54609 -0.012497 -0.002254 -0.036816
1.80537 6.10448 19.84027 -0.016174 -0.084560 0.039886
1.75106 2.01273 21.74034 -0.014495 -0.002562 -0.019565
5.41061 1.15418 19.84027 -0.016174 -0.084560 0.039886
5.35630 6.96303 21.74034 -0.014495 -0.002562 -0.019565
2.61235 6.05836 23.09066 -0.048650 0.046964 0.022215
2.42599 3.21140 18.86916 -0.088426 -0.010662 -0.046376
6.21759 1.10806 23.09066 -0.048650 0.046964 0.022215
6.03123 8.16170 18.86916 -0.088426 -0.010662 -0.046376
6.36509 9.62906 23.79974 -0.048328 -0.062688 0.068054
0.42420 8.06111 18.84768 -0.049494 0.023541 0.039323
2.75986 4.67877 23.79974 -0.048328 -0.062688 0.068054
4.02944 3.11081 18.84768 -0.049494 0.023541 0.039323
-----------------------------------------------------------------------------------
total drift: -0.006968 0.003230 -0.002800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1375737877 eV
energy without entropy= -505.1375737877 energy(sigma->0) = -505.13757379
d Force = 0.2769829E-02[-0.658E-04, 0.561E-02] d Energy = 0.2788468E-02-0.186E-04
d Force = 0.2591386E+02[ 0.260E+02, 0.258E+02] d Ewald = 0.2591362E+02 0.243E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1029175E-02 (-0.3245466E+00)
number of electron 319.9999997 magnetization
augmentation part 24.2983000 magnetization
free energy = -0.499721604844E+03 energy without entropy= -0.499721604844E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6235051E-02 (-0.7007559E-02)
number of electron 319.9999997 magnetization
augmentation part 24.2988448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9734
0.9734
free energy = -0.499727839895E+03 energy without entropy= -0.499727839895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4397995E-03 (-0.1521373E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2993909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
0.9836 1.8805
free energy = -0.499727400096E+03 energy without entropy= -0.499727400096E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6332286E-04 (-0.1357522E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2995127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.0162 0.9988 0.9988
free energy = -0.499727336773E+03 energy without entropy= -0.499727336773E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1895318E-04 (-0.2874424E-04)
number of electron 319.9999997 magnetization
augmentation part 24.2993670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
2.3565 1.0713 1.0713 0.8507
free energy = -0.499727317820E+03 energy without entropy= -0.499727317820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5906055E-05 (-0.4095740E-05)
number of electron 319.9999997 magnetization
augmentation part 24.2993670 magnetization
free energy = -0.499727323726E+03 energy without entropy= -0.499727323726E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5363 2 -41.5363 3 -44.5159 4 -44.5159 5 -99.9294
6 -96.4454 7 -99.9294 8 -96.4454 9 -79.6857 10 -75.9444
11 -79.6857 12 -75.9444 13 -80.0271 14 -75.9524 15 -80.0271
16 -75.9524 17 -79.2517 18 -76.4155 19 -79.2517 20 -76.4155
21 -79.6494 22 -76.2907 23 -79.6494 24 -76.2907 25 -78.4098
26 -76.7802 27 -78.4098 28 -76.7802 29 -78.3440 30 -76.8132
31 -78.3440 32 -76.8132 33 -77.5473 34 -77.2781 35 -77.5473
36 -77.2781 37 -80.6310 38 -80.5798 39 -80.6310 40 -80.5798
41 -80.6232 42 -80.5173 43 -80.6232 44 -80.5173 45 -81.4043
46 -79.7736 47 -81.4043 48 -79.7736 49 -42.3750 50 -39.6632
51 -42.3750 52 -39.6632 53 -42.1424 54 -39.7229 55 -42.1424
56 -39.7229 57 -41.8307 58 -40.1547 59 -41.8307 60 -40.1547
61 -42.1178 62 -40.1142 63 -42.1178 64 -40.1142 65 -41.4903
66 -39.8536 67 -41.4903 68 -39.8536 69 -40.1103 70 -40.9473
71 -40.1103 72 -40.9473 73 -43.5740 74 -44.0602 75 -43.5740
76 -44.0602 77 -44.0094 78 -43.9260 79 -44.0094 80 -43.9260
81 -44.0177 82 -43.9425 83 -44.0177 84 -43.9425 85 -43.3645
86 -44.0169 87 -43.3645 88 -44.0169 89 -45.2058 90 -43.1647
91 -45.2058 92 -43.1647 93 -45.2428 94 -43.1086 95 -45.2428
96 -43.1086
E-fermi : -2.1232 XC(G=0): -4.2095 alpha+bet : -3.1374
Fermi energy: -2.1231649441
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3813 2.00000
2 -28.3630 2.00000
3 -26.1226 2.00000
4 -26.1089 2.00000
5 -25.5926 2.00000
6 -25.4952 2.00000
7 -25.4030 2.00000
8 -25.3239 2.00000
9 -25.3150 2.00000
10 -25.0772 2.00000
11 -24.9686 2.00000
12 -24.9222 2.00000
13 -24.9171 2.00000
14 -24.8972 2.00000
15 -24.4905 2.00000
16 -24.4865 2.00000
17 -24.2528 2.00000
18 -24.2302 2.00000
19 -24.2049 2.00000
20 -24.1788 2.00000
21 -23.9713 2.00000
22 -23.8884 2.00000
23 -23.1817 2.00000
24 -23.1499 2.00000
25 -23.0649 2.00000
26 -23.0579 2.00000
27 -22.2327 2.00000
28 -22.2210 2.00000
29 -21.8664 2.00000
30 -21.8626 2.00000
31 -21.5893 2.00000
32 -21.5159 2.00000
33 -21.4134 2.00000
34 -21.3620 2.00000
35 -20.8578 2.00000
36 -20.6777 2.00000
37 -20.6519 2.00000
38 -20.5416 2.00000
39 -20.4816 2.00000
40 -20.4348 2.00000
41 -14.6754 2.00000
42 -14.3098 2.00000
43 -13.9558 2.00000
44 -13.9244 2.00000
45 -13.7298 2.00000
46 -13.6093 2.00000
47 -13.3561 2.00000
48 -13.0516 2.00000
49 -12.8073 2.00000
50 -12.7189 2.00000
51 -12.7156 2.00000
52 -12.6702 2.00000
53 -12.4907 2.00000
54 -12.4617 2.00000
55 -11.8603 2.00000
56 -11.6963 2.00000
57 -11.6599 2.00000
58 -11.5357 2.00000
59 -11.5037 2.00000
60 -11.1378 2.00000
61 -11.1167 2.00000
62 -11.0748 2.00000
63 -11.0387 2.00000
64 -10.9611 2.00000
65 -10.7590 2.00000
66 -10.7505 2.00000
67 -10.6125 2.00000
68 -10.5658 2.00000
69 -10.4513 2.00000
70 -10.4022 2.00000
71 -10.2643 2.00000
72 -10.1814 2.00000
73 -10.1709 2.00000
74 -10.1049 2.00000
75 -10.0594 2.00000
76 -9.8979 2.00000
77 -9.8797 2.00000
78 -9.7871 2.00000
79 -9.7163 2.00000
80 -9.6453 2.00000
81 -9.6199 2.00000
82 -9.5197 2.00000
83 -9.4519 2.00000
84 -9.3230 2.00000
85 -8.9592 2.00000
86 -8.9281 2.00000
87 -8.7359 2.00000
88 -8.5444 2.00000
89 -8.4453 2.00000
90 -8.4045 2.00000
91 -8.3812 2.00000
92 -8.3483 2.00000
93 -8.3044 2.00000
94 -8.2267 2.00000
95 -8.2100 2.00000
96 -8.1893 2.00000
97 -8.1463 2.00000
98 -8.0714 2.00000
99 -7.9290 2.00000
100 -7.8404 2.00000
101 -7.8300 2.00000
102 -7.7961 2.00000
103 -7.7916 2.00000
104 -7.7615 2.00000
105 -7.7063 2.00000
106 -7.6963 2.00000
107 -7.6400 2.00000
108 -7.6236 2.00000
109 -7.6085 2.00000
110 -7.5676 2.00000
111 -7.4398 2.00000
112 -7.4227 2.00000
113 -7.3948 2.00000
114 -7.3718 2.00000
115 -7.3531 2.00000
116 -7.1658 2.00000
117 -7.0281 2.00000
118 -6.8812 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288508
Edisp (eV): -5.41575
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81385.69554 81851.64548-88469.95071 -462.41734 251.01759 518.39052
Hartree 86164.00789 86513.09118-80651.58374 -290.39699 110.40476 293.70869
E(xc) -1471.42739 -1470.70146 -1474.09782 -0.72046 0.67041 1.59878
Local ************************164759.83191 730.62840 -320.61184 -771.13124
n-local -842.15975 -835.69822 -858.95730 -2.64111 -2.60466 1.76651
augment 207.93054 208.23310 219.79241 1.29576 -2.75073 -2.44461
Kinetic 6082.43769 6075.32335 6266.24498 21.44431 -35.57695 -41.83570
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84124 -6.83919 -5.97407 0.14384 -0.09520 0.04044
-------------------------------------------------------------------------------------
Total 5.95585 2.90435 -1.95570 -2.66359 0.45338 0.09338
in kB 5.14110 2.50704 -1.68816 -2.29922 0.39136 0.08061
external pressure = 1.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.394E+02 0.114E+02 -.511E+01 -.461E+02 -.131E+02 0.107E+01 0.672E+01 0.168E+01 0.397E+01 0.198E-03 -.548E-04 -.535E-03
0.303E+02 0.462E+02 -.247E+03 -.334E+02 -.512E+02 0.254E+03 0.309E+01 0.505E+01 -.604E+01 -.104E-03 -.682E-04 0.215E-04
-.334E+02 0.196E+02 -.504E+01 0.397E+02 -.221E+02 0.904E+00 -.627E+01 0.248E+01 0.413E+01 -.107E-03 0.851E-04 -.415E-03
0.303E+02 0.462E+02 -.247E+03 -.334E+02 -.512E+02 0.254E+03 0.309E+01 0.505E+01 -.604E+01 -.104E-03 -.682E-04 0.214E-04
-.334E+02 0.196E+02 -.504E+01 0.397E+02 -.221E+02 0.904E+00 -.627E+01 0.248E+01 0.413E+01 -.107E-03 0.853E-04 -.415E-03
-----------------------------------------------------------------------------------------------
-.290E+02 0.201E+02 0.176E+03 0.263E-12 0.355E-12 -.273E-11 0.290E+02 -.201E+02 -.176E+03 -.128E-01 -.719E-02 -.577E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08043 9.73430 15.15433 0.012810 0.017784 -0.024419
3.47520 4.78401 15.15433 0.012810 0.017784 -0.024419
6.82650 9.16766 21.20427 0.055620 0.025665 0.007273
3.22127 4.21736 21.20427 0.055620 0.025665 0.007273
3.18854 8.19941 19.00579 0.032747 0.053439 0.034977
4.03965 1.34191 12.85974 0.009365 0.016385 -0.062212
6.79378 3.24911 19.00579 0.032747 0.053439 0.034977
0.43441 6.29221 12.85974 0.009365 0.016385 -0.062212
0.83818 2.46849 18.83363 -0.046908 -0.025642 0.008094
6.53822 7.02306 12.23514 0.011238 0.008105 0.000128
4.44341 7.41879 18.83363 -0.046908 -0.025642 0.008094
2.93299 2.07276 12.23514 0.011238 0.008105 0.000128
3.19005 8.69167 20.50192 0.007916 -0.033853 0.071493
4.31092 0.04267 12.24086 0.020825 -0.008221 -0.037573
6.79528 3.74138 20.50192 0.007916 -0.033853 0.071493
0.70569 4.99296 12.24086 0.020825 -0.008221 -0.037573
3.12924 9.39449 18.19699 -0.023489 0.065660 -0.080154
3.64946 1.04905 14.33836 0.041860 -0.000733 -0.020872
6.73448 4.44420 18.19699 -0.023489 0.065660 -0.080154
0.04423 5.99935 14.33836 0.041860 -0.000733 -0.020872
2.02210 7.29964 18.83014 0.055778 -0.029314 0.066517
5.27038 2.20766 12.89170 -0.071059 -0.021028 -0.013466
5.62733 2.34934 18.83014 0.055778 -0.029314 0.066517
1.66514 7.15795 12.89170 -0.071059 -0.021028 -0.013466
1.13858 0.60694 16.65107 -0.015805 -0.019984 0.041081
5.68188 8.66237 14.03348 0.004403 0.015575 -0.014185
4.74382 5.55723 16.65107 -0.015805 -0.019984 0.041081
2.07665 3.71207 14.03348 0.004403 0.015575 -0.014185
1.80087 4.98566 16.44294 -0.011514 -0.021903 0.026583
4.96471 4.67284 13.85553 -0.034176 -0.054367 -0.047195
5.40610 0.03536 16.44294 -0.011514 -0.021903 0.026583
1.35947 9.62313 13.85553 -0.034176 -0.054367 -0.047195
0.61516 7.84950 15.98892 -0.029866 -0.034189 0.014238
6.86632 1.94679 14.81545 0.088075 -0.026741 0.042485
4.22040 2.89921 15.98892 -0.029866 -0.034189 0.014238
3.26109 6.89709 14.81545 0.088075 -0.026741 0.042485
1.17765 0.60584 20.69421 -0.015809 0.008584 0.021131
1.09856 7.84760 21.95209 0.048556 -0.045206 0.011383
4.78288 5.55613 20.69421 -0.015809 0.008584 0.021131
4.70379 2.89730 21.95209 0.048556 -0.045206 0.011383
1.64365 5.51131 20.65560 -0.053974 0.076071 -0.077597
1.72439 2.97223 21.98094 -0.023525 -0.029512 0.020927
5.24889 0.56102 20.65560 -0.053974 0.076071 -0.077597
5.32962 7.92253 21.98094 -0.023525 -0.029512 0.020927
3.13738 5.23774 23.10091 0.069065 -0.018989 -0.053370
3.24957 3.42719 19.36422 0.070186 -0.004041 -0.003256
6.74261 0.28744 23.10091 0.069065 -0.018989 -0.053370
6.85480 8.37749 19.36422 0.070186 -0.004041 -0.003256
1.03305 1.46753 17.09017 0.000745 0.006508 -0.039401
6.06983 7.99952 13.35803 -0.041966 -0.008821 0.050866
4.63829 6.41783 17.09017 0.000745 0.006508 -0.039401
2.46459 3.04922 13.35803 -0.041966 -0.008821 0.050866
1.86999 0.14195 17.10438 -0.002037 0.004266 0.007949
5.11894 9.20579 13.38042 0.006144 -0.033061 -0.005540
5.47523 5.09225 17.10438 -0.002037 0.004266 0.007949
1.51370 4.25549 13.38042 0.006144 -0.033061 -0.005540
1.08347 4.77142 15.80394 -0.013132 0.107547 -0.037468
5.82258 5.15721 13.99021 0.011317 0.019618 0.048842
4.68870 9.72172 15.80394 -0.013132 0.107547 -0.037468
2.21735 0.20692 13.99021 0.011317 0.019618 0.048842
1.61232 5.91664 16.67839 -0.007981 -0.004982 0.010873
5.11583 3.87817 13.27760 -0.013099 0.015369 0.029030
5.21756 0.96634 16.67839 -0.007981 -0.004982 0.010873
1.51060 8.82846 13.27760 -0.013099 0.015369 0.029030
1.55386 7.91919 15.70612 0.036856 -0.005322 -0.006670
6.24783 2.04977 13.99125 0.012231 -0.039721 -0.007722
5.15909 2.96890 15.70612 0.036856 -0.005322 -0.006670
2.64259 7.00007 13.99125 0.012231 -0.039721 -0.007722
0.27783 7.12311 15.32566 0.002465 0.030702 0.017600
0.49636 2.38979 14.55094 -0.008500 0.001633 0.019060
3.88306 2.17281 15.32566 0.002465 0.030702 0.017600
4.10159 7.34008 14.55094 -0.008500 0.001633 0.019060
1.04395 1.20367 19.89216 -0.020702 -0.003899 0.010193
1.03774 6.93615 21.55719 -0.003286 0.034549 0.022698
4.64918 6.15397 19.89216 -0.020702 -0.003899 0.010193
4.64297 1.98585 21.55719 -0.003286 0.034549 0.022698
1.98385 0.05512 20.50056 0.031840 -0.029737 -0.011407
1.95395 8.15829 21.53355 -0.050965 0.029521 -0.024891
5.58908 5.00541 20.50056 0.031840 -0.029737 -0.011407
5.55919 3.20800 21.53355 -0.050965 0.029521 -0.024891
0.83127 4.96512 20.46756 0.026134 0.035855 -0.030758
0.86902 3.24478 21.54662 0.011048 -0.005338 -0.025672
4.43650 0.01482 20.46756 0.026134 0.035855 -0.030758
4.47425 8.19508 21.54662 0.011048 -0.005338 -0.025672
1.80624 6.10513 19.84092 -0.019408 -0.085890 0.038642
1.75045 2.01224 21.73929 -0.012801 0.001556 -0.017661
5.41148 1.15484 19.84092 -0.019408 -0.085890 0.038642
5.35568 6.96254 21.73929 -0.012801 0.001556 -0.017661
2.61033 6.05761 23.09161 -0.041268 0.029445 0.024545
2.42534 3.21159 18.87011 -0.060379 -0.007722 -0.035817
6.21557 1.10732 23.09161 -0.041268 0.029445 0.024545
6.03058 8.16189 18.87011 -0.060379 -0.007722 -0.035817
6.36573 9.62586 23.79931 -0.022320 -0.014728 0.015515
0.42434 8.06254 18.84631 -0.023256 0.009106 0.015181
2.76049 4.67556 23.79931 -0.022320 -0.014728 0.015515
4.02958 3.11225 18.84631 -0.023256 0.009106 0.015181
-----------------------------------------------------------------------------------
total drift: -0.006363 0.003452 -0.002406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1430726421 eV
energy without entropy= -505.1430726421 energy(sigma->0) = -505.14307264
d Force = 0.5453081E-02[ 0.408E-02, 0.682E-02] d Energy = 0.5498854E-02-0.458E-04
d Force =-0.1443930E+02[-0.144E+02,-0.145E+02] d Ewald =-0.1443920E+02-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005499 1 .order -0.005453 -0.006825 -0.004082
(g-gl).g = 0.338E-01 g.g = 0.295E-01 gl.gl = 0.314E-01
g(Force) = 0.295E-01 g(Stress)= 0.000E+00 ortho = 0.181E-03
gamma = 1.07719
trial = 0.22959
opt step = 0.50916 (harmonic = 0.57123) maximal distance =0.02767902
next E = -505.145640 (d E = -0.00807)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6531444E-02 (-0.4808140E+00)
number of electron 319.9999996 magnetization
augmentation part 24.2952128 magnetization
free energy = -0.499720786376E+03 energy without entropy= -0.499720786376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9254755E-02 (-0.1038539E-01)
number of electron 319.9999996 magnetization
augmentation part 24.2961065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
0.9767
free energy = -0.499730041131E+03 energy without entropy= -0.499730041131E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6511555E-03 (-0.2245980E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2966258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
0.9838 1.8810
free energy = -0.499729389976E+03 energy without entropy= -0.499729389976E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9560358E-04 (-0.1992326E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2967346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.0153 0.9995 0.9995
free energy = -0.499729294372E+03 energy without entropy= -0.499729294372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2722503E-04 (-0.4213849E-04)
number of electron 319.9999996 magnetization
augmentation part 24.2965660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.3570 1.0711 1.0711 0.8525
free energy = -0.499729267147E+03 energy without entropy= -0.499729267147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8915536E-05 (-0.6039795E-05)
number of electron 319.9999996 magnetization
augmentation part 24.2965660 magnetization
free energy = -0.499729276063E+03 energy without entropy= -0.499729276063E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5416 2 -41.5416 3 -44.5148 4 -44.5148 5 -99.9316
6 -96.4521 7 -99.9316 8 -96.4521 9 -79.6868 10 -75.9651
11 -79.6868 12 -75.9651 13 -80.0299 14 -75.9382 15 -80.0299
16 -75.9382 17 -79.2522 18 -76.4439 19 -79.2522 20 -76.4439
21 -79.6532 22 -76.2850 23 -79.6532 24 -76.2850 25 -78.4212
26 -76.7741 27 -78.4212 28 -76.7741 29 -78.3325 30 -76.8235
31 -78.3325 32 -76.8235 33 -77.5642 34 -77.2783 35 -77.5642
36 -77.2783 37 -80.6268 38 -80.5737 39 -80.6268 40 -80.5737
41 -80.6260 42 -80.5114 43 -80.6260 44 -80.5114 45 -81.3971
46 -79.7714 47 -81.3971 48 -79.7714 49 -42.3749 50 -39.6671
51 -42.3749 52 -39.6671 53 -42.1592 54 -39.7095 55 -42.1592
56 -39.7095 57 -41.7930 58 -40.1669 59 -41.7930 60 -40.1669
61 -42.1239 62 -40.1292 63 -42.1239 64 -40.1292 65 -41.4965
66 -39.8472 67 -41.4965 68 -39.8472 69 -40.1613 70 -40.9545
71 -40.1613 72 -40.9545 73 -43.5657 74 -44.0494 75 -43.5657
76 -44.0494 77 -43.9895 78 -43.9151 79 -43.9895 80 -43.9151
81 -44.0158 82 -43.9311 83 -44.0158 84 -43.9311 85 -43.3661
86 -44.0062 87 -43.3661 88 -44.0062 89 -45.1935 90 -43.1510
91 -45.1935 92 -43.1510 93 -45.2138 94 -43.1237 95 -45.2138
96 -43.1237
E-fermi : -2.1093 XC(G=0): -4.2096 alpha+bet : -3.1374
Fermi energy: -2.1093456538
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3785 2.00000
2 -28.3602 2.00000
3 -26.1050 2.00000
4 -26.0908 2.00000
5 -25.5854 2.00000
6 -25.4893 2.00000
7 -25.3959 2.00000
8 -25.3171 2.00000
9 -25.3067 2.00000
10 -25.0679 2.00000
11 -24.9612 2.00000
12 -24.9313 2.00000
13 -24.9086 2.00000
14 -24.9063 2.00000
15 -24.4902 2.00000
16 -24.4863 2.00000
17 -24.2501 2.00000
18 -24.2270 2.00000
19 -24.2039 2.00000
20 -24.1788 2.00000
21 -23.9716 2.00000
22 -23.8878 2.00000
23 -23.1865 2.00000
24 -23.1558 2.00000
25 -23.0568 2.00000
26 -23.0513 2.00000
27 -22.2541 2.00000
28 -22.2421 2.00000
29 -21.8683 2.00000
30 -21.8650 2.00000
31 -21.5913 2.00000
32 -21.5227 2.00000
33 -21.4230 2.00000
34 -21.3565 2.00000
35 -20.8615 2.00000
36 -20.6668 2.00000
37 -20.6510 2.00000
38 -20.5572 2.00000
39 -20.5063 2.00000
40 -20.4532 2.00000
41 -14.6748 2.00000
42 -14.3118 2.00000
43 -13.9419 2.00000
44 -13.9095 2.00000
45 -13.7246 2.00000
46 -13.6026 2.00000
47 -13.3481 2.00000
48 -13.0419 2.00000
49 -12.7987 2.00000
50 -12.7201 2.00000
51 -12.7151 2.00000
52 -12.6686 2.00000
53 -12.4859 2.00000
54 -12.4545 2.00000
55 -11.8582 2.00000
56 -11.6976 2.00000
57 -11.6596 2.00000
58 -11.5391 2.00000
59 -11.5092 2.00000
60 -11.1451 2.00000
61 -11.1151 2.00000
62 -11.0667 2.00000
63 -11.0357 2.00000
64 -10.9693 2.00000
65 -10.7565 2.00000
66 -10.7415 2.00000
67 -10.6088 2.00000
68 -10.5692 2.00000
69 -10.4526 2.00000
70 -10.3992 2.00000
71 -10.2649 2.00000
72 -10.1836 2.00000
73 -10.1811 2.00000
74 -10.1132 2.00000
75 -10.0530 2.00000
76 -9.8923 2.00000
77 -9.8787 2.00000
78 -9.7959 2.00000
79 -9.7307 2.00000
80 -9.6410 2.00000
81 -9.6148 2.00000
82 -9.5155 2.00000
83 -9.4565 2.00000
84 -9.3317 2.00000
85 -8.9577 2.00000
86 -8.9456 2.00000
87 -8.7372 2.00000
88 -8.5470 2.00000
89 -8.4574 2.00000
90 -8.4066 2.00000
91 -8.3826 2.00000
92 -8.3471 2.00000
93 -8.3097 2.00000
94 -8.2244 2.00000
95 -8.2064 2.00000
96 -8.1932 2.00000
97 -8.1445 2.00000
98 -8.0718 2.00000
99 -7.9248 2.00000
100 -7.8381 2.00000
101 -7.8301 2.00000
102 -7.7934 2.00000
103 -7.7878 2.00000
104 -7.7611 2.00000
105 -7.7046 2.00000
106 -7.6951 2.00000
107 -7.6422 2.00000
108 -7.6216 2.00000
109 -7.6097 2.00000
110 -7.5679 2.00000
111 -7.4428 2.00000
112 -7.4178 2.00000
113 -7.3950 2.00000
114 -7.3705 2.00000
115 -7.3518 2.00000
116 -7.1749 2.00000
117 -7.0307 2.00000
118 -6.8874 2.00000
119 -6.8849 2.00000
120 -6.6981 2.00000
121 -6.6470 2.00000
122 -6.6198 2.00000
123 -6.5990 2.00000
124 -6.5332 2.00000
125 -6.3924 2.00000
126 -6.2622 2.00000
127 -6.1568 2.00000
128 -6.1275 2.00000
129 -6.0781 2.00000
130 -6.0331 2.00000
131 -5.9166 2.00000
132 -5.8564 2.00000
133 -5.3564 2.00000
134 -5.3030 2.00000
135 -5.2330 2.00000
136 -5.2147 2.00000
137 -5.1283 2.00000
138 -5.0761 2.00000
139 -4.9653 2.00000
140 -4.7291 2.00000
141 -4.6479 2.00000
142 -4.6457 2.00000
143 -4.5040 2.00000
144 -4.4690 2.00000
145 -4.3301 2.00000
146 -4.2820 2.00000
147 -4.2002 2.00000
148 -4.1844 2.00000
149 -4.1479 2.00000
150 -4.0687 2.00000
151 -4.0288 2.00000
152 -3.9915 2.00000
153 -3.6895 2.00000
154 -3.6019 2.00000
155 -2.7225 2.00000
156 -2.7042 2.00000
157 -2.6304 2.00000
158 -2.5348 2.00000
159 -2.3738 2.00000
160 -2.3647 2.00000
161 -1.2721 0.00000
162 0.0107 0.00000
163 0.2187 0.00000
164 0.6316 0.00000
165 1.1936 0.00000
166 1.4385 0.00000
167 1.8685 0.00000
168 1.9876 0.00000
169 2.1030 0.00000
170 2.1904 0.00000
171 2.2127 0.00000
172 2.4237 0.00000
173 2.5696 0.00000
174 2.5985 0.00000
175 2.7942 0.00000
176 2.9633 0.00000
177 3.0047 0.00000
178 3.0545 0.00000
179 3.0769 0.00000
180 3.1703 0.00000
181 3.2009 0.00000
182 3.2922 0.00000
183 3.4342 0.00000
184 3.4965 0.00000
185 3.5299 0.00000
186 3.7434 0.00000
187 3.7628 0.00000
188 3.7854 0.00000
189 3.8592 0.00000
190 3.8952 0.00000
191 4.0177 0.00000
192 4.1200 0.00000
193 4.1516 0.00000
194 4.2095 0.00000
195 4.2908 0.00000
196 4.3253 0.00000
197 4.3323 0.00000
198 4.5188 0.00000
199 4.5341 0.00000
200 4.7028 0.00000
201 4.8866 0.00000
202 5.0422 0.00000
203 5.1271 0.00000
204 5.1502 0.00000
205 5.2036 0.00000
206 5.2704 0.00000
207 5.3067 0.00000
208 5.3825 0.00000
209 5.4337 0.00000
210 5.4755 0.00000
211 5.5136 0.00000
212 5.5771 0.00000
213 5.6188 0.00000
214 5.6295 0.00000
215 5.6801 0.00000
216 5.7061 0.00000
217 5.7774 0.00000
218 5.7870 0.00000
219 5.8641 0.00000
220 5.8910 0.00000
221 5.9158 0.00000
222 5.9550 0.00000
223 6.0406 0.00000
224 6.1229 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3718 2.00000
2 -28.3626 2.00000
3 -26.1007 2.00000
4 -26.0936 2.00000
5 -25.5680 2.00000
6 -25.5227 2.00000
7 -25.3735 2.00000
8 -25.3356 2.00000
9 -25.2553 2.00000
10 -25.1377 2.00000
11 -24.9527 2.00000
12 -24.9273 2.00000
13 -24.9245 2.00000
14 -24.9120 2.00000
15 -24.5447 2.00000
16 -24.5347 2.00000
17 -24.2985 2.00000
18 -24.2822 2.00000
19 -24.0748 2.00000
20 -24.0578 2.00000
21 -23.9526 2.00000
22 -23.8938 2.00000
23 -23.1795 2.00000
24 -23.1640 2.00000
25 -23.0559 2.00000
26 -23.0531 2.00000
27 -22.2488 2.00000
28 -22.2430 2.00000
29 -21.8944 2.00000
30 -21.8908 2.00000
31 -21.5665 2.00000
32 -21.4776 2.00000
33 -21.4449 2.00000
34 -21.3696 2.00000
35 -20.7932 2.00000
36 -20.6971 2.00000
37 -20.6304 2.00000
38 -20.5781 2.00000
39 -20.5033 2.00000
40 -20.4821 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288504
Edisp (eV): -5.41686
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81401.67868 81869.66043-88486.47806 -465.03498 249.16237 523.50156
Hartree 86179.92673 86531.54058-80668.93343 -292.35931 109.66743 296.17912
E(xc) -1471.38500 -1470.66136 -1474.04959 -0.72104 0.66411 1.61180
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n-local -841.99788 -835.73532 -858.77397 -2.67459 -2.73175 1.83535
augment 207.90986 208.22433 219.77587 1.26642 -2.77080 -2.46326
Kinetic 6082.10174 6075.43956 6265.84400 21.09163 -35.57643 -42.23464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84163 -6.84718 -5.97462 0.14478 -0.08975 0.03815
-------------------------------------------------------------------------------------
Total 5.56706 2.64815 -1.83454 -2.88813 0.39377 0.14012
in kB 4.80550 2.28589 -1.58358 -2.49304 0.33991 0.12096
external pressure = 1.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.364E+01 -.321E+01 0.151E+03 -.287E+01 0.305E+01 -.152E+03 -.777E+00 0.163E+00 0.103E+01 0.257E-03 -.246E-03 -.105E-02
0.364E+01 -.321E+01 0.151E+03 -.287E+01 0.305E+01 -.152E+03 -.777E+00 0.163E+00 0.103E+01 0.257E-03 -.247E-03 -.105E-02
-.327E+01 0.922E+00 -.285E+03 0.309E+01 -.153E+01 0.284E+03 0.251E+00 0.638E+00 0.109E+01 -.578E-06 -.117E-03 -.105E-02
-.327E+01 0.922E+00 -.285E+03 0.309E+01 -.153E+01 0.284E+03 0.251E+00 0.638E+00 0.109E+01 -.457E-06 -.117E-03 -.105E-02
-.513E+01 0.777E+00 -.300E+03 0.450E+01 0.137E+01 0.294E+03 0.674E+00 -.211E+01 0.592E+01 -.603E-03 0.200E-02 -.281E-02
-.668E+01 0.513E+01 0.989E+03 0.509E+01 -.613E+01 -.993E+03 0.176E+01 0.893E+00 0.425E+01 -.461E-02 0.675E-02 -.191E-02
-.513E+01 0.777E+00 -.300E+03 0.450E+01 0.137E+01 0.294E+03 0.674E+00 -.211E+01 0.592E+01 -.603E-03 0.200E-02 -.281E-02
-.668E+01 0.513E+01 0.989E+03 0.509E+01 -.613E+01 -.993E+03 0.176E+01 0.893E+00 0.425E+01 -.461E-02 0.675E-02 -.191E-02
-.189E+03 0.111E+03 -.207E+03 0.225E+03 -.133E+03 0.198E+03 -.363E+02 0.218E+02 0.875E+01 0.421E-02 0.155E-02 -.340E-02
0.213E+03 -.106E+03 0.123E+04 -.250E+03 0.127E+03 -.125E+04 0.362E+02 -.205E+02 0.273E+02 0.154E-04 -.778E-02 0.679E-03
-.189E+03 0.111E+03 -.207E+03 0.225E+03 -.133E+03 0.198E+03 -.363E+02 0.218E+02 0.875E+01 0.420E-02 0.155E-02 -.341E-02
0.213E+03 -.106E+03 0.123E+04 -.250E+03 0.127E+03 -.125E+04 0.362E+02 -.205E+02 0.273E+02 0.147E-04 -.777E-02 0.680E-03
-.701E+00 -.804E+02 -.885E+03 0.883E+00 0.902E+02 0.915E+03 -.174E+00 -.990E+01 -.304E+02 -.888E-03 0.534E-04 -.284E-02
-.322E+02 0.233E+03 0.122E+04 0.384E+02 -.275E+03 -.125E+04 -.619E+01 0.414E+02 0.268E+02 0.329E-02 -.306E-02 0.504E-02
-.701E+00 -.804E+02 -.885E+03 0.883E+00 0.902E+02 0.915E+03 -.174E+00 -.990E+01 -.304E+02 -.889E-03 0.541E-04 -.284E-02
-.322E+02 0.233E+03 0.122E+04 0.384E+02 -.275E+03 -.125E+04 -.619E+01 0.414E+02 0.268E+02 0.329E-02 -.306E-02 0.505E-02
-.106E+02 -.215E+03 0.246E+01 0.115E+02 0.257E+03 -.315E+02 -.103E+01 -.425E+02 0.289E+02 -.215E-02 0.183E-02 -.113E-03
0.808E+02 0.751E+02 0.439E+03 -.898E+02 -.855E+02 -.407E+03 0.900E+01 0.103E+02 -.322E+02 0.388E-02 -.364E-02 0.129E-02
-.106E+02 -.215E+03 0.246E+01 0.115E+02 0.257E+03 -.315E+02 -.103E+01 -.425E+02 0.289E+02 -.215E-02 0.183E-02 -.113E-03
0.808E+02 0.751E+02 0.439E+03 -.898E+02 -.855E+02 -.407E+03 0.900E+01 0.103E+02 -.322E+02 0.388E-02 -.364E-02 0.130E-02
0.171E+03 0.145E+03 -.203E+03 -.205E+03 -.171E+03 0.192E+03 0.342E+02 0.258E+02 0.117E+02 -.222E-02 -.955E-03 -.488E-02
-.222E+03 -.125E+03 0.104E+04 0.254E+03 0.148E+03 -.105E+04 -.328E+02 -.232E+02 0.812E+01 -.277E-03 0.660E-03 0.396E-03
0.171E+03 0.145E+03 -.203E+03 -.205E+03 -.171E+03 0.192E+03 0.342E+02 0.258E+02 0.117E+02 -.222E-02 -.956E-03 -.489E-02
-.222E+03 -.125E+03 0.104E+04 0.254E+03 0.148E+03 -.105E+04 -.328E+02 -.232E+02 0.812E+01 -.277E-03 0.660E-03 0.397E-03
0.184E+01 -.116E+02 0.174E+03 -.212E+02 -.192E+01 -.204E+03 0.194E+02 0.135E+02 0.295E+02 -.633E-02 -.945E-03 0.232E-02
0.184E+02 0.140E+02 0.649E+03 -.180E+02 -.149E+02 -.617E+03 -.501E+00 0.863E+00 -.312E+02 0.644E-02 -.455E-02 -.354E-02
0.184E+01 -.116E+02 0.174E+03 -.212E+02 -.192E+01 -.204E+03 0.194E+02 0.135E+02 0.295E+02 -.633E-02 -.946E-03 0.232E-02
0.184E+02 0.140E+02 0.649E+03 -.180E+02 -.149E+02 -.617E+03 -.501E+00 0.863E+00 -.312E+02 0.644E-02 -.456E-02 -.354E-02
-.259E+02 0.634E+02 0.125E+03 0.525E+02 -.905E+02 -.108E+03 -.265E+02 0.270E+02 -.173E+02 -.113E-01 0.124E-03 -.163E-01
0.537E+02 -.486E+02 0.782E+03 -.803E+02 0.594E+02 -.775E+03 0.266E+02 -.108E+02 -.719E+01 0.812E-04 -.160E-02 0.236E-02
-.259E+02 0.634E+02 0.125E+03 0.525E+02 -.905E+02 -.108E+03 -.265E+02 0.270E+02 -.173E+02 -.113E-01 0.126E-03 -.163E-01
0.537E+02 -.486E+02 0.782E+03 -.803E+02 0.594E+02 -.775E+03 0.266E+02 -.108E+02 -.719E+01 0.826E-04 -.160E-02 0.236E-02
0.517E+02 -.279E+02 0.171E+03 -.742E+02 0.405E+02 -.143E+03 0.225E+02 -.125E+02 -.285E+02 -.773E-02 -.364E-02 -.355E-02
-.514E+02 -.176E+02 0.492E+03 0.388E+02 0.525E+01 -.464E+03 0.127E+02 0.123E+02 -.288E+02 0.616E-02 0.325E-02 -.173E-02
0.517E+02 -.279E+02 0.171E+03 -.742E+02 0.405E+02 -.143E+03 0.225E+02 -.125E+02 -.285E+02 -.773E-02 -.364E-02 -.355E-02
-.514E+02 -.176E+02 0.492E+03 0.388E+02 0.525E+01 -.464E+03 0.127E+02 0.123E+02 -.288E+02 0.616E-02 0.325E-02 -.173E-02
-.489E+00 -.385E+01 -.787E+03 -.173E+02 0.642E+01 0.815E+03 0.178E+02 -.259E+01 -.279E+02 -.355E-02 0.441E-02 -.252E-02
0.411E+02 -.140E+01 -.110E+04 -.613E+02 0.174E+02 0.113E+04 0.203E+02 -.160E+02 -.292E+02 -.361E-03 -.131E-02 -.237E-02
-.489E+00 -.385E+01 -.787E+03 -.173E+02 0.642E+01 0.815E+03 0.178E+02 -.259E+01 -.279E+02 -.354E-02 0.440E-02 -.252E-02
0.411E+02 -.140E+01 -.110E+04 -.613E+02 0.174E+02 0.113E+04 0.203E+02 -.160E+02 -.292E+02 -.361E-03 -.130E-02 -.237E-02
0.936E+00 -.146E+01 -.764E+03 0.166E+02 0.434E+01 0.790E+03 -.176E+02 -.281E+01 -.263E+02 0.170E-02 0.327E-02 -.731E-03
-.343E+02 0.106E+02 -.109E+04 0.555E+02 0.835E+01 0.112E+04 -.213E+02 -.190E+02 -.255E+02 0.615E-03 -.159E-02 -.232E-02
0.936E+00 -.146E+01 -.764E+03 0.166E+02 0.434E+01 0.790E+03 -.176E+02 -.281E+01 -.263E+02 0.170E-02 0.327E-02 -.731E-03
-.343E+02 0.106E+02 -.109E+04 0.555E+02 0.835E+01 0.112E+04 -.213E+02 -.190E+02 -.255E+02 0.615E-03 -.159E-02 -.232E-02
-.493E+02 -.138E+02 -.113E+04 0.856E+02 0.720E+01 0.110E+04 -.363E+02 0.649E+01 0.210E+02 0.587E-03 0.310E-03 -.308E-02
0.523E+01 -.930E+01 -.403E+03 -.354E+01 0.242E+02 0.428E+03 -.171E+01 -.149E+02 -.252E+02 0.482E-02 0.128E-02 -.664E-02
-.493E+02 -.138E+02 -.113E+04 0.856E+02 0.720E+01 0.110E+04 -.363E+02 0.649E+01 0.210E+02 0.587E-03 0.310E-03 -.308E-02
0.523E+01 -.930E+01 -.403E+03 -.354E+01 0.242E+02 0.428E+03 -.171E+01 -.149E+02 -.252E+02 0.482E-02 0.128E-02 -.664E-02
0.166E+01 -.659E+02 -.104E+02 -.263E+01 0.734E+02 0.140E+02 0.995E+00 -.753E+01 -.359E+01 0.167E-03 -.283E-03 -.585E-03
-.520E+01 0.218E+02 0.175E+03 0.752E+01 -.260E+02 -.179E+03 -.238E+01 0.419E+01 0.425E+01 0.362E-03 -.468E-03 -.483E-03
0.166E+01 -.659E+02 -.104E+02 -.263E+01 0.734E+02 0.140E+02 0.995E+00 -.753E+01 -.359E+01 0.167E-03 -.283E-03 -.585E-03
-.520E+01 0.218E+02 0.175E+03 0.752E+01 -.260E+02 -.179E+03 -.238E+01 0.419E+01 0.425E+01 0.362E-03 -.469E-03 -.483E-03
-.487E+02 0.249E+02 -.114E+02 0.549E+02 -.289E+02 0.151E+02 -.617E+01 0.403E+01 -.365E+01 -.247E-04 0.828E-05 -.485E-03
0.225E+02 -.118E+02 0.173E+03 -.262E+02 0.153E+02 -.178E+03 0.367E+01 -.343E+01 0.422E+01 0.328E-03 -.178E-03 0.191E-03
-.487E+02 0.249E+02 -.114E+02 0.549E+02 -.289E+02 0.151E+02 -.617E+01 0.403E+01 -.365E+01 -.246E-04 0.806E-05 -.485E-03
0.225E+02 -.118E+02 0.173E+03 -.262E+02 0.153E+02 -.178E+03 0.367E+01 -.343E+01 0.422E+01 0.328E-03 -.178E-03 0.191E-03
0.558E+02 0.272E+02 0.877E+02 -.616E+02 -.288E+02 -.931E+02 0.580E+01 0.179E+01 0.536E+01 0.735E-03 0.498E-03 0.304E-04
-.357E+02 -.215E+02 0.109E+03 0.421E+02 0.252E+02 -.108E+03 -.639E+01 -.375E+01 -.107E+01 -.457E-03 0.471E-04 -.135E-03
0.558E+02 0.272E+02 0.877E+02 -.616E+02 -.288E+02 -.931E+02 0.580E+01 0.179E+01 0.536E+01 0.735E-03 0.499E-03 0.303E-04
-.357E+02 -.215E+02 0.109E+03 0.421E+02 0.252E+02 -.108E+03 -.639E+01 -.375E+01 -.107E+01 -.457E-03 0.474E-04 -.135E-03
0.126E+02 -.628E+02 -.471E+01 -.141E+02 0.707E+02 0.693E+01 0.145E+01 -.785E+01 -.218E+01 -.644E-03 -.397E-03 -.132E-02
-.113E+02 0.305E+02 0.195E+03 0.123E+02 -.366E+02 -.199E+03 -.101E+01 0.608E+01 0.454E+01 -.281E-03 0.608E-04 0.288E-04
0.126E+02 -.628E+02 -.471E+01 -.141E+02 0.707E+02 0.693E+01 0.145E+01 -.785E+01 -.218E+01 -.644E-03 -.397E-03 -.132E-02
-.113E+02 0.305E+02 0.195E+03 0.123E+02 -.366E+02 -.199E+03 -.101E+01 0.608E+01 0.454E+01 -.281E-03 0.617E-04 0.291E-04
-.724E+02 -.123E+02 0.647E+02 0.801E+02 0.129E+02 -.670E+02 -.770E+01 -.628E+00 0.227E+01 0.109E-03 0.101E-03 -.810E-03
0.315E+01 -.667E+01 0.156E+03 -.663E+01 0.719E+01 -.161E+03 0.351E+01 -.562E+00 0.465E+01 -.220E-03 0.127E-03 -.527E-03
-.724E+02 -.123E+02 0.647E+02 0.801E+02 0.129E+02 -.670E+02 -.770E+01 -.628E+00 0.227E+01 0.108E-03 0.101E-03 -.810E-03
0.315E+01 -.667E+01 0.156E+03 -.663E+01 0.719E+01 -.161E+03 0.351E+01 -.562E+00 0.465E+01 -.219E-03 0.127E-03 -.527E-03
0.274E+02 0.266E+02 0.778E+02 -.296E+02 -.308E+02 -.815E+02 0.211E+01 0.416E+01 0.371E+01 -.340E-03 0.177E-04 -.188E-03
-.592E+02 -.312E+02 0.116E+03 0.661E+02 0.349E+02 -.118E+03 -.684E+01 -.360E+01 0.208E+01 0.111E-03 -.342E-03 -.257E-03
0.274E+02 0.266E+02 0.778E+02 -.296E+02 -.308E+02 -.815E+02 0.211E+01 0.416E+01 0.371E+01 -.340E-03 0.179E-04 -.188E-03
-.592E+02 -.312E+02 0.116E+03 0.661E+02 0.349E+02 -.118E+03 -.684E+01 -.360E+01 0.208E+01 0.112E-03 -.341E-03 -.256E-03
0.846E+00 -.200E+02 -.450E+02 -.184E+01 0.242E+02 0.394E+02 0.982E+00 -.421E+01 0.561E+01 -.114E-03 0.987E-04 -.474E-03
0.197E+02 0.603E+02 -.142E+03 -.202E+02 -.673E+02 0.139E+03 0.527E+00 0.698E+01 0.293E+01 0.245E-04 0.341E-04 -.464E-03
0.846E+00 -.200E+02 -.450E+02 -.184E+01 0.242E+02 0.394E+02 0.982E+00 -.421E+01 0.561E+01 -.114E-03 0.986E-04 -.474E-03
0.197E+02 0.603E+02 -.142E+03 -.202E+02 -.673E+02 0.139E+03 0.527E+00 0.698E+01 0.293E+01 0.245E-04 0.341E-04 -.464E-03
-.484E+02 0.158E+02 -.110E+03 0.545E+02 -.200E+02 0.108E+03 -.609E+01 0.416E+01 0.135E+01 0.279E-03 -.158E-03 -.602E-03
-.490E+02 -.194E+02 -.152E+03 0.553E+02 0.217E+02 0.149E+03 -.628E+01 -.233E+01 0.296E+01 0.570E-04 -.108E-03 -.521E-03
-.484E+02 0.158E+02 -.110E+03 0.545E+02 -.200E+02 0.108E+03 -.609E+01 0.416E+01 0.135E+01 0.279E-03 -.158E-03 -.602E-03
-.490E+02 -.194E+02 -.152E+03 0.553E+02 0.217E+02 0.149E+03 -.628E+01 -.233E+01 0.296E+01 0.569E-04 -.108E-03 -.521E-03
0.484E+02 0.159E+02 -.106E+03 -.545E+02 -.199E+02 0.105E+03 0.611E+01 0.411E+01 0.132E+01 -.338E-03 -.162E-03 -.513E-03
0.511E+02 -.161E+02 -.149E+03 -.575E+02 0.182E+02 0.146E+03 0.644E+01 -.211E+01 0.316E+01 0.108E-04 -.560E-04 -.444E-03
0.484E+02 0.159E+02 -.106E+03 -.545E+02 -.199E+02 0.105E+03 0.611E+01 0.411E+01 0.132E+01 -.338E-03 -.162E-03 -.513E-03
0.511E+02 -.161E+02 -.149E+03 -.575E+02 0.182E+02 0.146E+03 0.644E+01 -.211E+01 0.316E+01 0.108E-04 -.560E-04 -.444E-03
-.229E+01 -.149E+02 -.438E+02 0.337E+01 0.186E+02 0.386E+02 -.112E+01 -.382E+01 0.528E+01 0.684E-04 0.258E-03 -.616E-03
-.143E+02 0.678E+02 -.159E+03 0.145E+02 -.753E+02 0.158E+03 -.234E+00 0.758E+01 0.181E+01 0.381E-04 0.206E-03 -.384E-03
-.229E+01 -.149E+02 -.438E+02 0.337E+01 0.186E+02 0.386E+02 -.112E+01 -.382E+01 0.528E+01 0.684E-04 0.258E-03 -.616E-03
-.143E+02 0.678E+02 -.159E+03 0.145E+02 -.753E+02 0.158E+03 -.234E+00 0.758E+01 0.181E+01 0.381E-04 0.206E-03 -.384E-03
0.410E+02 -.693E+02 -.191E+03 -.454E+02 0.764E+02 0.191E+03 0.438E+01 -.713E+01 0.205E+00 -.689E-04 0.167E-03 -.414E-03
0.393E+02 0.114E+02 -.546E+01 -.460E+02 -.131E+02 0.148E+01 0.670E+01 0.168E+01 0.393E+01 0.249E-03 -.715E-04 -.849E-03
0.410E+02 -.693E+02 -.191E+03 -.454E+02 0.764E+02 0.191E+03 0.438E+01 -.713E+01 0.205E+00 -.689E-04 0.167E-03 -.414E-03
0.393E+02 0.114E+02 -.546E+01 -.460E+02 -.131E+02 0.148E+01 0.670E+01 0.168E+01 0.393E+01 0.249E-03 -.715E-04 -.849E-03
0.301E+02 0.463E+02 -.247E+03 -.332E+02 -.513E+02 0.253E+03 0.305E+01 0.504E+01 -.598E+01 -.132E-03 -.101E-03 -.835E-05
-.335E+02 0.197E+02 -.488E+01 0.398E+02 -.222E+02 0.686E+00 -.630E+01 0.249E+01 0.415E+01 -.128E-03 0.101E-03 -.719E-03
0.301E+02 0.463E+02 -.247E+03 -.332E+02 -.513E+02 0.253E+03 0.305E+01 0.504E+01 -.598E+01 -.132E-03 -.101E-03 -.837E-05
-.335E+02 0.197E+02 -.488E+01 0.398E+02 -.222E+02 0.686E+00 -.630E+01 0.249E+01 0.415E+01 -.128E-03 0.101E-03 -.719E-03
-----------------------------------------------------------------------------------------------
-.310E+02 0.209E+02 0.176E+03 -.334E-12 0.838E-12 -.163E-11 0.310E+02 -.209E+02 -.176E+03 -.163E-01 -.909E-02 -.119E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07893 9.73611 15.15559 0.012137 0.008991 -0.033862
3.47369 4.78581 15.15559 0.012137 0.008991 -0.033862
6.82686 9.16806 21.20412 0.056000 0.022928 0.006420
3.22163 4.21777 21.20412 0.056000 0.022928 0.006420
3.18848 8.19955 19.00594 0.048729 0.033834 0.036321
4.04002 1.33887 12.86328 0.184319 -0.100487 -0.155398
6.79372 3.24926 19.00594 0.048729 0.033834 0.036321
0.43479 6.28916 12.86328 0.184319 -0.100487 -0.155398
0.84073 2.47093 18.83385 -0.092528 -0.015095 0.013899
6.53948 7.01519 12.23676 -0.070527 0.065415 -0.016705
4.44597 7.42123 18.83385 -0.092528 -0.015095 0.013899
2.93425 2.06490 12.23676 -0.070527 0.065415 -0.016705
3.18917 8.69190 20.50198 0.006790 -0.044208 0.085833
4.31421 0.03863 12.24288 0.005381 0.061237 0.005986
6.79441 3.74160 20.50198 0.006790 -0.044208 0.085833
0.70898 4.98893 12.24288 0.005381 0.061237 0.005986
3.12830 9.39546 18.19926 -0.028155 0.081298 -0.106763
3.65359 1.04482 14.34047 0.012745 -0.006681 0.014900
6.73353 4.44516 18.19926 -0.028155 0.081298 -0.106763
0.04836 5.99511 14.34047 0.012745 -0.006681 0.014900
2.02228 7.29862 18.82873 0.097005 -0.018004 0.073847
5.27100 2.20695 12.89200 -0.116443 -0.043693 0.008175
5.62751 2.34832 18.82873 0.097005 -0.018004 0.073847
1.66577 7.15725 12.89200 -0.116443 -0.043693 0.008175
1.13352 0.60564 16.65573 -0.041382 0.017928 0.042229
5.68570 8.65990 14.03223 0.016390 -0.001770 -0.018810
4.73875 5.55593 16.65573 -0.041382 0.017928 0.042229
2.08046 3.70961 14.03223 0.016390 -0.001770 -0.018810
1.79378 4.98745 16.43495 -0.028944 -0.065096 -0.008953
4.96518 4.67166 13.85812 -0.027413 -0.014987 -0.019982
5.39901 0.03715 16.43495 -0.028944 -0.065096 -0.008953
1.35995 9.62196 13.85812 -0.027413 -0.014987 -0.019982
0.61214 7.84832 15.98919 0.030021 0.023719 0.052809
6.86861 1.94893 14.81622 0.048498 -0.038910 0.037593
4.21738 2.89802 15.98919 0.030021 0.023719 0.052809
3.26338 6.89922 14.81622 0.048498 -0.038910 0.037593
1.17633 0.60803 20.69462 0.036602 -0.025521 -0.003234
1.09834 7.84737 21.95236 0.068764 -0.053620 -0.008770
4.78156 5.55832 20.69462 0.036602 -0.025521 -0.003234
4.70357 2.89707 21.95236 0.068764 -0.053620 -0.008770
1.64433 5.51292 20.65703 -0.071443 0.054247 -0.085852
1.72454 2.97168 21.98079 -0.050629 -0.023159 0.002836
5.24956 0.56262 20.65703 -0.071443 0.054247 -0.085852
5.32977 7.92197 21.98079 -0.050629 -0.023159 0.002836
3.13762 5.23798 23.10083 0.027988 -0.058627 0.009281
3.25130 3.42857 19.36264 -0.005113 0.013812 0.021354
6.74285 0.28769 23.10083 0.027988 -0.058627 0.009281
6.85653 8.37886 19.36264 -0.005113 0.013812 0.021354
1.03498 1.47225 17.08605 0.005049 -0.025678 -0.055385
6.07379 7.99598 13.35766 -0.054469 0.009316 0.063587
4.64022 6.42255 17.08605 0.005049 -0.025678 -0.055385
2.46856 3.04569 13.35766 -0.054469 0.009316 0.063587
1.86709 0.14313 17.10678 0.020594 -0.007761 0.022364
5.12230 9.20214 13.37807 0.000590 -0.024884 -0.015841
5.47232 5.09343 17.10678 0.020594 -0.007761 0.022364
1.51706 4.25185 13.37807 0.000590 -0.024884 -0.015841
1.07835 4.78662 15.78703 0.017321 0.125952 -0.006220
5.82369 5.15564 13.99247 -0.007971 0.001343 0.041745
4.68358 9.73692 15.78703 0.017321 0.125952 -0.006220
2.21846 0.20535 13.99247 -0.007971 0.001343 0.041745
1.61177 5.91641 16.67992 -0.016816 0.022398 0.020375
5.11390 3.87845 13.27880 -0.000711 -0.008358 0.013333
5.21701 0.96612 16.67992 -0.016816 0.022398 0.020375
1.50866 8.82874 13.27880 -0.000711 -0.008358 0.013333
1.55178 7.91969 15.70759 0.008411 -0.006251 0.003007
6.24825 2.05235 13.99266 0.020183 -0.044500 -0.002884
5.15702 2.96939 15.70759 0.008411 -0.006251 0.003007
2.64301 7.00264 13.99266 0.020183 -0.044500 -0.002884
0.27815 7.12302 15.32834 -0.023793 -0.002324 -0.014386
0.49784 2.39110 14.55024 0.017429 0.016836 0.012602
3.88338 2.17272 15.32834 -0.023793 -0.002324 -0.014386
4.10307 7.34139 14.55024 0.017429 0.016836 0.012602
1.04402 1.20471 19.89085 -0.018345 -0.011919 0.023561
1.03724 6.93603 21.55598 -0.005654 0.047138 0.034458
4.64926 6.15500 19.89085 -0.018345 -0.011919 0.023561
4.64248 1.98573 21.55598 -0.005654 0.047138 0.034458
1.98322 0.05510 20.50194 -0.013764 0.003751 -0.002805
1.95478 8.15677 21.53344 -0.071622 0.031042 -0.013368
5.58846 5.00540 20.50194 -0.013764 0.003751 -0.002805
5.56002 3.20647 21.53344 -0.071622 0.031042 -0.013368
0.83264 4.96490 20.46865 0.038936 0.051514 -0.029685
0.86780 3.24406 21.54726 0.039812 -0.009145 -0.011968
4.43788 0.01460 20.46865 0.038936 0.051514 -0.029685
4.47304 8.19436 21.54726 0.039812 -0.009145 -0.011968
1.80730 6.10593 19.84172 -0.023307 -0.087545 0.037181
1.74969 2.01164 21.73802 -0.010796 0.006716 -0.015219
5.41254 1.15564 19.84172 -0.023307 -0.087545 0.037181
5.35493 6.96194 21.73802 -0.010796 0.006716 -0.015219
2.60787 6.05671 23.09277 -0.031937 0.007777 0.027371
2.42456 3.21183 18.87128 -0.026031 -0.003985 -0.022918
6.21311 1.10641 23.09277 -0.031937 0.007777 0.027371
6.02979 8.16212 18.87128 -0.026031 -0.003985 -0.022918
6.36650 9.62195 23.79879 0.009041 0.043629 -0.047816
0.42451 8.06429 18.84464 0.009055 -0.008615 -0.014242
2.76127 4.67166 23.79879 0.009041 0.043629 -0.047816
4.02974 3.11399 18.84464 0.009055 -0.008615 -0.014242
-----------------------------------------------------------------------------------
total drift: -0.007272 0.004106 -0.004043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1461367121 eV
energy without entropy= -505.1461367121 energy(sigma->0) = -505.14613671
d Force = 0.2944817E-02[ 0.920E-03, 0.497E-02] d Energy = 0.3064070E-02-0.119E-03
d Force =-0.1747090E+02[-0.174E+02,-0.175E+02] d Ewald =-0.1747070E+02-0.203E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6230191E-03 (-0.3203193E+00)
number of electron 319.9999997 magnetization
augmentation part 24.2963618 magnetization
free energy = -0.499729890166E+03 energy without entropy= -0.499729890166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6118425E-02 (-0.6858427E-02)
number of electron 319.9999997 magnetization
augmentation part 24.2967044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
0.9868
free energy = -0.499736008591E+03 energy without entropy= -0.499736008591E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4566181E-03 (-0.1510594E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2971021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
1.0154 1.7969
free energy = -0.499735551973E+03 energy without entropy= -0.499735551973E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6726350E-04 (-0.1248077E-03)
number of electron 319.9999997 magnetization
augmentation part 24.2973421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
2.0093 1.0273 1.0273
free energy = -0.499735484710E+03 energy without entropy= -0.499735484710E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1464067E-04 (-0.2748620E-04)
number of electron 319.9999997 magnetization
augmentation part 24.2971640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.3904 1.0801 1.0801 0.8349
free energy = -0.499735470069E+03 energy without entropy= -0.499735470069E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4459667E-05 (-0.3418204E-05)
number of electron 319.9999997 magnetization
augmentation part 24.2971640 magnetization
free energy = -0.499735474529E+03 energy without entropy= -0.499735474529E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5427 2 -41.5427 3 -44.5169 4 -44.5169 5 -99.9252
6 -96.4585 7 -99.9252 8 -96.4585 9 -79.6865 10 -75.9566
11 -79.6865 12 -75.9566 13 -80.0242 14 -75.9576 15 -80.0242
16 -75.9576 17 -79.2415 18 -76.4464 19 -79.2415 20 -76.4464
21 -79.6400 22 -76.3002 23 -79.6400 24 -76.3002 25 -78.4229
26 -76.7718 27 -78.4229 28 -76.7718 29 -78.3147 30 -76.8323
31 -78.3147 32 -76.8323 33 -77.5689 34 -77.2822 35 -77.5689
36 -77.2822 37 -80.6248 38 -80.5705 39 -80.6248 40 -80.5705
41 -80.6286 42 -80.5042 43 -80.6286 44 -80.5042 45 -81.3929
46 -79.7659 47 -81.3929 48 -79.7659 49 -42.3820 50 -39.6748
51 -42.3820 52 -39.6748 53 -42.1558 54 -39.7106 55 -42.1558
56 -39.7106 57 -41.7616 58 -40.1668 59 -41.7616 60 -40.1668
61 -42.1046 62 -40.1502 63 -42.1046 64 -40.1502 65 -41.4963
66 -39.8463 67 -41.4963 68 -39.8463 69 -40.1820 70 -40.9617
71 -40.1820 72 -40.9617 73 -43.5606 74 -44.0566 75 -43.5606
76 -44.0566 77 -43.9813 78 -43.9180 79 -43.9813 80 -43.9180
81 -44.0274 82 -43.9271 83 -44.0274 84 -43.9271 85 -43.3863
86 -43.9993 87 -43.3863 88 -43.9993 89 -45.1696 90 -43.1302
91 -45.1696 92 -43.1302 93 -45.2064 94 -43.1248 95 -45.2064
96 -43.1248
E-fermi : -2.1100 XC(G=0): -4.1897 alpha+bet : -3.1374
Fermi energy: -2.1100426192
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3654 2.00000
2 -28.3469 2.00000
3 -26.0933 2.00000
4 -26.0787 2.00000
5 -25.5867 2.00000
6 -25.4946 2.00000
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21 -23.9628 2.00000
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51 -12.7105 2.00000
52 -12.6614 2.00000
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55 -11.8505 2.00000
56 -11.6920 2.00000
57 -11.6523 2.00000
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60 -11.1484 2.00000
61 -11.1099 2.00000
62 -11.0609 2.00000
63 -11.0303 2.00000
64 -10.9746 2.00000
65 -10.7491 2.00000
66 -10.7201 2.00000
67 -10.5935 2.00000
68 -10.5674 2.00000
69 -10.4501 2.00000
70 -10.3946 2.00000
71 -10.2595 2.00000
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91 -8.3789 2.00000
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93 -8.3155 2.00000
94 -8.2192 2.00000
95 -8.2025 2.00000
96 -8.1949 2.00000
97 -8.1396 2.00000
98 -8.0676 2.00000
99 -7.9207 2.00000
100 -7.8290 2.00000
101 -7.8258 2.00000
102 -7.7888 2.00000
103 -7.7840 2.00000
104 -7.7562 2.00000
105 -7.6964 2.00000
106 -7.6922 2.00000
107 -7.6465 2.00000
108 -7.6192 2.00000
109 -7.6025 2.00000
110 -7.5612 2.00000
111 -7.4450 2.00000
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113 -7.3940 2.00000
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115 -7.3472 2.00000
116 -7.1762 2.00000
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120 -6.7003 2.00000
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124 -6.5299 2.00000
125 -6.3947 2.00000
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127 -6.1578 2.00000
128 -6.1217 2.00000
129 -6.0703 2.00000
130 -6.0246 2.00000
131 -5.9103 2.00000
132 -5.8490 2.00000
133 -5.3500 2.00000
134 -5.2994 2.00000
135 -5.2323 2.00000
136 -5.2195 2.00000
137 -5.1238 2.00000
138 -5.0776 2.00000
139 -4.9686 2.00000
140 -4.7349 2.00000
141 -4.6525 2.00000
142 -4.6520 2.00000
143 -4.5102 2.00000
144 -4.4742 2.00000
145 -4.3364 2.00000
146 -4.2843 2.00000
147 -4.2064 2.00000
148 -4.1941 2.00000
149 -4.1558 2.00000
150 -4.0766 2.00000
151 -4.0305 2.00000
152 -3.9954 2.00000
153 -3.6965 2.00000
154 -3.6080 2.00000
155 -2.7304 2.00000
156 -2.7109 2.00000
157 -2.6361 2.00000
158 -2.5411 2.00000
159 -2.3815 2.00000
160 -2.3715 2.00000
161 -1.2687 0.00000
162 0.0115 0.00000
163 0.2242 0.00000
164 0.6371 0.00000
165 1.1986 0.00000
166 1.4490 0.00000
167 1.8730 0.00000
168 1.9972 0.00000
169 2.1073 0.00000
170 2.1945 0.00000
171 2.2202 0.00000
172 2.4468 0.00000
173 2.5782 0.00000
174 2.6049 0.00000
175 2.7997 0.00000
176 2.9654 0.00000
177 3.0130 0.00000
178 3.0588 0.00000
179 3.0802 0.00000
180 3.1768 0.00000
181 3.2002 0.00000
182 3.3168 0.00000
183 3.4396 0.00000
184 3.5127 0.00000
185 3.5439 0.00000
186 3.7594 0.00000
187 3.7684 0.00000
188 3.7994 0.00000
189 3.8707 0.00000
190 3.9231 0.00000
191 4.0179 0.00000
192 4.1223 0.00000
193 4.1627 0.00000
194 4.2179 0.00000
195 4.3278 0.00000
196 4.3336 0.00000
197 4.3416 0.00000
198 4.5501 0.00000
199 4.5534 0.00000
200 4.7080 0.00000
201 4.8946 0.00000
202 5.0849 0.00000
203 5.1551 0.00000
204 5.1594 0.00000
205 5.2365 0.00000
206 5.2830 0.00000
207 5.3171 0.00000
208 5.3906 0.00000
209 5.4328 0.00000
210 5.5090 0.00000
211 5.5147 0.00000
212 5.5929 0.00000
213 5.6307 0.00000
214 5.6343 0.00000
215 5.6833 0.00000
216 5.7100 0.00000
217 5.7874 0.00000
218 5.7914 0.00000
219 5.8723 0.00000
220 5.9089 0.00000
221 5.9226 0.00000
222 5.9689 0.00000
223 6.0604 0.00000
224 6.1318 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3586 2.00000
2 -28.3494 2.00000
3 -26.0889 2.00000
4 -26.0816 2.00000
5 -25.5699 2.00000
6 -25.5263 2.00000
7 -25.3742 2.00000
8 -25.3371 2.00000
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10 -25.1381 2.00000
11 -24.9535 2.00000
12 -24.9365 2.00000
13 -24.9278 2.00000
14 -24.9240 2.00000
15 -24.5367 2.00000
16 -24.5264 2.00000
17 -24.2846 2.00000
18 -24.2690 2.00000
19 -24.0649 2.00000
20 -24.0490 2.00000
21 -23.9444 2.00000
22 -23.8869 2.00000
23 -23.1779 2.00000
24 -23.1629 2.00000
25 -23.0396 2.00000
26 -23.0375 2.00000
27 -22.2557 2.00000
28 -22.2494 2.00000
29 -21.8972 2.00000
30 -21.8934 2.00000
31 -21.5733 2.00000
32 -21.4853 2.00000
33 -21.4502 2.00000
34 -21.3749 2.00000
35 -20.8024 2.00000
36 -20.7151 2.00000
37 -20.6441 2.00000
38 -20.5821 2.00000
39 -20.5072 2.00000
40 -20.4874 2.00000
41 -14.6478 2.00000
42 -14.4838 2.00000
43 -13.9203 2.00000
44 -13.9023 2.00000
45 -13.7273 2.00000
46 -13.6551 2.00000
47 -13.2218 2.00000
48 -13.1250 2.00000
49 -12.9502 2.00000
50 -12.9398 2.00000
51 -12.6735 2.00000
52 -12.6456 2.00000
53 -12.4131 2.00000
54 -12.3549 2.00000
55 -11.7865 2.00000
56 -11.7670 2.00000
57 -11.4600 2.00000
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60 -11.1558 2.00000
61 -11.0896 2.00000
62 -11.0685 2.00000
63 -11.0465 2.00000
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68 -10.5313 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288516
Edisp (eV): -5.41796
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81408.76870 81883.60059-88496.89666 -466.60535 249.88071 526.08102
Hartree 86189.16312 86544.45360-80679.69323 -294.53662 109.08163 297.82787
E(xc) -1471.39350 -1470.66505 -1474.05461 -0.72213 0.65698 1.62292
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n-local -841.99619 -835.77603 -858.88850 -2.66738 -2.63774 1.86382
augment 207.93790 208.22346 219.75770 1.24859 -2.76618 -2.48104
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84105 -6.85431 -5.97501 0.14393 -0.08577 0.03714
-------------------------------------------------------------------------------------
Total 5.50327 2.74397 -1.82963 -2.75225 0.70226 -0.08083
in kB 4.75043 2.36860 -1.57934 -2.37575 0.60620 -0.06977
external pressure = 1.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.317E+02 0.201E+02 0.177E+03 -.362E-12 0.401E-12 -.604E-11 0.317E+02 -.201E+02 -.177E+03 -.151E-01 -.193E-01 -.185E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07788 9.73768 15.15613 0.009391 -0.002401 -0.029610
3.47265 4.78738 15.15613 0.009391 -0.002401 -0.029610
6.82792 9.16870 21.20408 0.045852 0.017476 0.005523
3.22269 4.21841 21.20408 0.045852 0.017476 0.005523
3.18911 8.20013 19.00656 0.000441 0.077845 0.001812
4.04286 1.33504 12.86399 0.055720 -0.020222 -0.132863
6.79434 3.24984 19.00656 0.000441 0.077845 0.001812
0.43763 6.28533 12.86399 0.055720 -0.020222 -0.132863
0.84151 2.47268 18.83422 -0.069306 -0.013975 0.014478
6.53952 7.00979 12.23782 -0.028533 0.032523 0.007141
4.44675 7.42298 18.83422 -0.069306 -0.013975 0.014478
2.93429 2.05949 12.23782 -0.028533 0.032523 0.007141
3.18857 8.69147 20.50320 0.011764 -0.038471 0.071441
4.31693 0.03624 12.24457 0.027749 -0.006352 -0.033435
6.79380 3.74117 20.50320 0.011764 -0.038471 0.071441
0.71169 4.98653 12.24457 0.027749 -0.006352 -0.033435
3.12715 9.39735 18.19962 -0.019591 0.023701 -0.059416
3.65708 1.04132 14.34236 0.008475 -0.017157 -0.000896
6.73239 4.44706 18.19962 -0.019591 0.023701 -0.059416
0.05185 5.99162 14.34236 0.008475 -0.017157 -0.000896
2.02376 7.29755 18.82862 0.111701 0.004092 0.069608
5.26990 2.20578 12.89236 -0.053694 -0.024535 0.015094
5.62900 2.34725 18.82862 0.111701 0.004092 0.069608
1.66466 7.15608 12.89236 -0.053694 -0.024535 0.015094
1.12888 0.60484 16.66005 -0.036367 -0.011279 0.032175
5.68899 8.65790 14.03097 -0.001149 0.018107 -0.004138
4.73412 5.55514 16.66005 -0.036367 -0.011279 0.032175
2.08375 3.70760 14.03097 -0.001149 0.018107 -0.004138
1.78769 4.98799 16.42841 -0.026321 -0.027396 -0.001075
4.96518 4.67052 13.85993 -0.007926 0.024559 0.004413
5.39293 0.03770 16.42841 -0.026321 -0.027396 -0.001075
1.35995 9.62081 13.85993 -0.007926 0.024559 0.004413
0.61014 7.84769 15.99014 0.064434 0.053495 0.066855
6.87112 1.95010 14.81736 -0.005302 -0.040279 -0.001602
4.21537 2.89740 15.99014 0.064434 0.053495 0.066855
3.26589 6.90040 14.81736 -0.005302 -0.040279 -0.001602
1.17578 0.60943 20.69490 0.051075 -0.035739 -0.015041
1.09911 7.84645 21.95245 0.038033 -0.017336 0.019824
4.78101 5.55972 20.69490 0.051075 -0.035739 -0.015041
4.70434 2.89615 21.95245 0.038033 -0.017336 0.019824
1.64388 5.51495 20.65700 -0.047323 0.008846 -0.018234
1.72396 2.97091 21.98071 -0.032416 -0.011648 0.005693
5.24912 0.56466 20.65700 -0.047323 0.008846 -0.018234
5.32919 7.92121 21.98071 -0.032416 -0.011648 0.005693
3.13819 5.23737 23.10089 -0.018787 -0.002227 0.016917
3.25262 3.42986 19.36167 -0.071693 0.013885 0.015478
6.74343 0.28708 23.10089 -0.018787 -0.002227 0.016917
6.85785 8.38015 19.36167 -0.071693 0.013885 0.015478
1.03660 1.47569 17.08198 0.003844 -0.007328 -0.047000
6.07622 7.99327 13.35824 -0.039730 -0.010070 0.044121
4.64184 6.42598 17.08198 0.003844 -0.007328 -0.047000
2.47099 3.04298 13.35824 -0.039730 -0.010070 0.044121
1.86504 0.14398 17.10902 0.016028 -0.003055 0.021337
5.12500 9.19888 13.37596 0.006955 -0.027952 -0.008482
5.47027 5.09427 17.10902 0.016028 -0.003055 0.021337
1.51977 4.24858 13.37596 0.006955 -0.027952 -0.008482
1.07448 4.80055 15.77337 0.011591 0.127654 -0.009042
5.82447 5.15441 13.99486 -0.027236 -0.013940 0.033047
4.67971 9.75085 15.77337 0.011591 0.127654 -0.009042
2.21923 0.20411 13.99486 -0.027236 -0.013940 0.033047
1.61110 5.91654 16.68143 -0.009098 -0.011522 0.017012
5.11233 3.87856 13.27994 0.007233 -0.025299 -0.001491
5.21634 0.96625 16.68143 -0.009098 -0.011522 0.017012
1.50710 8.82885 13.27994 0.007233 -0.025299 -0.001491
1.55024 7.92000 15.70881 -0.010226 -0.005473 0.012019
6.24886 2.05380 13.99375 0.045594 -0.050253 0.027662
5.15547 2.96970 15.70881 -0.010226 -0.005473 0.012019
2.64363 7.00409 13.99375 0.045594 -0.050253 0.027662
0.27808 7.12291 15.33029 -0.037494 -0.020841 -0.032797
0.49927 2.39238 14.54986 0.037824 0.026864 0.009540
3.88331 2.17262 15.33029 -0.037494 -0.020841 -0.032797
4.10450 7.34268 14.54986 0.037824 0.026864 0.009540
1.04383 1.20537 19.89012 -0.015028 -0.019285 0.032106
1.03677 6.93658 21.55548 -0.007360 0.010651 0.019967
4.64906 6.15567 19.89012 -0.015028 -0.019285 0.032106
4.64201 1.98629 21.55548 -0.007360 0.010651 0.019967
1.98253 0.05514 20.50302 -0.024565 0.015693 -0.003372
1.95446 8.15597 21.53316 -0.044817 0.038338 -0.023454
5.58776 5.00544 20.50302 -0.024565 0.015693 -0.003372
5.55970 3.20567 21.53316 -0.044817 0.038338 -0.023454
0.83428 4.96543 20.46911 0.008724 0.038794 -0.038287
0.86737 3.24336 21.54761 0.029761 -0.002458 -0.015955
4.43952 0.01514 20.46911 0.008724 0.038794 -0.038287
4.47261 8.19366 21.54761 0.029761 -0.002458 -0.015955
1.80783 6.10537 19.84287 -0.017119 -0.048050 -0.018399
1.74894 2.01125 21.73679 -0.009162 -0.000134 -0.015241
5.41307 1.15507 19.84287 -0.017119 -0.048050 -0.018399
5.35418 6.96155 21.73679 -0.009162 -0.000134 -0.015241
2.60546 6.05609 23.09408 0.010040 -0.054221 0.025015
2.42356 3.21196 18.87190 0.022167 0.004898 0.001469
6.21069 1.10579 23.09408 0.010040 -0.054221 0.025015
6.02880 8.16226 18.87190 0.022167 0.004898 0.001469
6.36725 9.61942 23.79771 0.012794 0.048441 -0.053483
0.42476 8.06557 18.84310 0.023057 -0.016966 -0.026438
2.76202 4.66912 23.79771 0.012794 0.048441 -0.053483
4.03000 3.11527 18.84310 0.023057 -0.016966 -0.026438
-----------------------------------------------------------------------------------
total drift: -0.003258 0.000415 -0.001325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1534324767 eV
energy without entropy= -505.1534324767 energy(sigma->0) = -505.15343248
d Force = 0.7207681E-02[ 0.582E-02, 0.859E-02] d Energy = 0.7295765E-02-0.881E-04
d Force =-0.1061174E+02[-0.106E+02,-0.107E+02] d Ewald =-0.1061164E+02-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007296 1 .order -0.007208 -0.008593 -0.005822
(g-gl).g = 0.232E-01 g.g = 0.275E-01 gl.gl = 0.295E-01
g(Force) = 0.275E-01 g(Stress)= 0.000E+00 ortho = 0.329E-02
gamma = 0.78570
trial = 0.28551
opt step = 0.69509 (harmonic = 0.88523) maximal distance =0.03391244
next E = -505.157868 (d E = -0.01173)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7570157E-02 (-0.6574636E+00)
number of electron 319.9999998 magnetization
augmentation part 24.2963727 magnetization
free energy = -0.499727899911E+03 energy without entropy= -0.499727899911E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1247186E-01 (-0.1403023E-01)
number of electron 319.9999998 magnetization
augmentation part 24.2972575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
0.9879
free energy = -0.499740371771E+03 energy without entropy= -0.499740371771E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.9596094E-03 (-0.3108354E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2975360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
1.0152 1.7959
free energy = -0.499739412162E+03 energy without entropy= -0.499739412162E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1555124E-03 (-0.2570909E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2977829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
2.0105 1.0256 1.0256
free energy = -0.499739256649E+03 energy without entropy= -0.499739256649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.3219909E-04 (-0.5663010E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2975611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.3851 1.0792 1.0792 0.8338
free energy = -0.499739224450E+03 energy without entropy= -0.499739224450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.8052732E-05 (-0.6990984E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2975611 magnetization
free energy = -0.499739232503E+03 energy without entropy= -0.499739232503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.4678 7 -99.9148 8 -96.4678 9 -79.6852 10 -75.9434
11 -79.6852 12 -75.9434 13 -80.0148 14 -75.9865 15 -80.0148
16 -75.9865 17 -79.2242 18 -76.4512 19 -79.2242 20 -76.4512
21 -79.6204 22 -76.3220 23 -79.6204 24 -76.3220 25 -78.4235
26 -76.7677 27 -78.4235 28 -76.7677 29 -78.2850 30 -76.8443
31 -78.2850 32 -76.8443 33 -77.5746 34 -77.2870 35 -77.5746
36 -77.2870 37 -80.6212 38 -80.5655 39 -80.6212 40 -80.5655
41 -80.6317 42 -80.4932 43 -80.6317 44 -80.4932 45 -81.3870
46 -79.7565 47 -81.3870 48 -79.7565 49 -42.3871 50 -39.6853
51 -42.3871 52 -39.6853 53 -42.1486 54 -39.7122 55 -42.1486
56 -39.7122 57 -41.7079 58 -40.1661 59 -41.7079 60 -40.1661
61 -42.0721 62 -40.1798 63 -42.0721 64 -40.1798 65 -41.4946
66 -39.8449 67 -41.4946 68 -39.8449 69 -40.2107 70 -40.9711
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86 -43.9888 87 -43.4149 88 -43.9888 89 -45.1355 90 -43.0991
91 -45.1355 92 -43.0991 93 -45.1960 94 -43.1246 95 -45.1960
96 -43.1246
E-fermi : -2.1015 XC(G=0): -4.1891 alpha+bet : -3.1374
Fermi energy: -2.1015131523
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288522
Edisp (eV): -5.41973
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81418.75024 81903.50976-88511.71377 -468.83640 250.66398 529.67651
Hartree 86202.12672 86562.72336-80694.87038 -297.64908 108.20521 300.17713
E(xc) -1471.40006 -1470.66448 -1474.05520 -0.72380 0.64576 1.63892
Local ************************164845.81561 745.45773 -317.41896 -788.38159
n-local -841.97827 -835.81399 -859.03673 -2.65917 -2.50173 1.90770
augment 207.97681 208.22014 219.72936 1.22234 -2.75551 -2.50409
Kinetic 6082.88812 6075.21542 6265.53894 20.48019 -35.63957 -42.95466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84044 -6.86455 -5.97562 0.14277 -0.08020 0.03595
-------------------------------------------------------------------------------------
Total 5.39458 2.86761 -1.82915 -2.56543 1.11898 -0.40412
in kB 4.65661 2.47532 -1.57893 -2.21448 0.96590 -0.34884
external pressure = 1.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.114E+02 -.624E+02 -.639E+01 -.128E+02 0.701E+02 0.875E+01 0.133E+01 -.777E+01 -.232E+01 -.751E-03 -.430E-04 -.256E-02
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0.114E+02 -.624E+02 -.639E+01 -.128E+02 0.701E+02 0.875E+01 0.133E+01 -.777E+01 -.232E+01 -.751E-03 -.428E-04 -.256E-02
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0.321E+01 -.690E+01 0.156E+03 -.660E+01 0.741E+01 -.160E+03 0.349E+01 -.561E+00 0.459E+01 -.485E-03 0.255E-03 -.307E-02
0.277E+02 0.269E+02 0.782E+02 -.298E+02 -.312E+02 -.821E+02 0.212E+01 0.426E+01 0.379E+01 -.340E-03 0.102E-04 -.209E-02
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0.277E+02 0.269E+02 0.782E+02 -.298E+02 -.312E+02 -.821E+02 0.212E+01 0.426E+01 0.379E+01 -.340E-03 0.107E-04 -.209E-02
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0.741E+00 -.197E+02 -.449E+02 -.171E+01 0.239E+02 0.393E+02 0.973E+00 -.418E+01 0.561E+01 -.134E-03 0.968E-04 0.277E-03
0.201E+02 0.605E+02 -.142E+03 -.206E+02 -.675E+02 0.139E+03 0.556E+00 0.703E+01 0.298E+01 0.113E-03 0.272E-03 0.446E-03
0.741E+00 -.197E+02 -.449E+02 -.171E+01 0.239E+02 0.393E+02 0.973E+00 -.418E+01 0.561E+01 -.134E-03 0.967E-04 0.277E-03
0.201E+02 0.605E+02 -.142E+03 -.206E+02 -.675E+02 0.139E+03 0.556E+00 0.703E+01 0.298E+01 0.113E-03 0.272E-03 0.446E-03
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-.483E+02 0.160E+02 -.110E+03 0.543E+02 -.201E+02 0.109E+03 -.605E+01 0.416E+01 0.133E+01 -.245E-04 -.759E-05 0.372E-03
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0.486E+02 0.166E+02 -.106E+03 -.548E+02 -.208E+02 0.105E+03 0.614E+01 0.419E+01 0.132E+01 -.559E-04 0.201E-03 0.273E-03
0.511E+02 -.162E+02 -.149E+03 -.576E+02 0.183E+02 0.146E+03 0.646E+01 -.212E+01 0.317E+01 0.384E-03 -.295E-03 0.606E-03
0.486E+02 0.166E+02 -.106E+03 -.548E+02 -.208E+02 0.105E+03 0.614E+01 0.419E+01 0.132E+01 -.557E-04 0.201E-03 0.273E-03
0.511E+02 -.162E+02 -.149E+03 -.576E+02 0.183E+02 0.146E+03 0.646E+01 -.212E+01 0.317E+01 0.384E-03 -.295E-03 0.606E-03
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-.260E+01 -.151E+02 -.432E+02 0.375E+01 0.191E+02 0.377E+02 -.117E+01 -.390E+01 0.541E+01 0.832E-05 0.288E-03 0.257E-03
-.144E+02 0.676E+02 -.159E+03 0.146E+02 -.752E+02 0.157E+03 -.230E+00 0.758E+01 0.183E+01 -.137E-04 0.343E-03 0.471E-03
0.412E+02 -.686E+02 -.192E+03 -.454E+02 0.754E+02 0.192E+03 0.437E+01 -.700E+01 0.176E+00 -.187E-03 0.196E-03 0.325E-03
0.389E+02 0.113E+02 -.613E+01 -.455E+02 -.130E+02 0.230E+01 0.663E+01 0.167E+01 0.383E+01 0.283E-03 -.687E-04 -.436E-03
0.412E+02 -.686E+02 -.192E+03 -.454E+02 0.754E+02 0.192E+03 0.437E+01 -.700E+01 0.176E+00 -.187E-03 0.196E-03 0.325E-03
0.389E+02 0.113E+02 -.613E+01 -.455E+02 -.130E+02 0.230E+01 0.663E+01 0.167E+01 0.383E+01 0.283E-03 -.689E-04 -.436E-03
0.300E+02 0.466E+02 -.247E+03 -.331E+02 -.516E+02 0.253E+03 0.304E+01 0.507E+01 -.594E+01 -.404E-04 -.133E-03 0.549E-03
-.337E+02 0.198E+02 -.454E+01 0.400E+02 -.223E+02 0.280E+00 -.632E+01 0.251E+01 0.419E+01 -.143E-03 0.129E-03 -.236E-03
0.300E+02 0.466E+02 -.247E+03 -.331E+02 -.516E+02 0.253E+03 0.304E+01 0.507E+01 -.594E+01 -.404E-04 -.133E-03 0.549E-03
-.337E+02 0.198E+02 -.454E+01 0.400E+02 -.223E+02 0.280E+00 -.632E+01 0.251E+01 0.419E+01 -.143E-03 0.129E-03 -.236E-03
-----------------------------------------------------------------------------------------------
-.327E+02 0.189E+02 0.179E+03 0.924E-13 0.675E-12 -.705E-11 0.327E+02 -.189E+02 -.179E+03 -.191E-01 -.285E-01 -.275E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07638 9.73993 15.15691 0.004770 -0.018909 -0.022433
3.47115 4.78964 15.15691 0.004770 -0.018909 -0.022433
6.82945 9.16962 21.20404 0.031487 0.009562 0.003484
3.22421 4.21933 21.20404 0.031487 0.009562 0.003484
3.19000 8.20097 19.00745 -0.069525 0.139857 -0.047889
4.04694 1.32954 12.86501 -0.130109 0.096542 -0.100012
6.79524 3.25068 19.00745 -0.069525 0.139857 -0.047889
0.44170 6.27984 12.86501 -0.130109 0.096542 -0.100012
0.84263 2.47519 18.83475 -0.036372 -0.012826 0.015654
6.53958 7.00203 12.23935 0.030901 -0.013398 0.040416
4.44787 7.42549 18.83475 -0.036372 -0.012826 0.015654
2.93434 2.05173 12.23935 0.030901 -0.013398 0.040416
3.18770 8.69085 20.50496 0.019095 -0.030382 0.051729
4.32082 0.03280 12.24701 0.059981 -0.103394 -0.090783
6.79293 3.74056 20.50496 0.019095 -0.030382 0.051729
0.71559 4.98309 12.24701 0.059981 -0.103394 -0.090783
3.12550 9.40007 18.20012 -0.007033 -0.057772 0.007289
3.66209 1.03631 14.34508 0.002210 -0.031888 -0.024809
6.73074 4.44978 18.20012 -0.007033 -0.057772 0.007289
0.05685 5.98661 14.34508 0.002210 -0.031888 -0.024809
2.02589 7.29602 18.82846 0.133510 0.036088 0.064378
5.26832 2.20410 12.89287 0.035926 0.003166 0.024398
5.63112 2.34572 18.82846 0.133510 0.036088 0.064378
1.66308 7.15440 12.89287 0.035926 0.003166 0.024398
1.12224 0.60370 16.66625 -0.029340 -0.043672 0.022991
5.69370 8.65502 14.02916 -0.026697 0.046902 0.016202
4.72747 5.55400 16.66625 -0.029340 -0.043672 0.022991
2.08847 3.70473 14.02916 -0.026697 0.046902 0.016202
1.77896 4.98877 16.41903 -0.030789 0.029185 0.004860
4.96518 4.66887 13.86252 0.020129 0.081173 0.039075
5.38419 0.03847 16.41903 -0.030789 0.029185 0.004860
1.35995 9.61916 13.86252 0.020129 0.081173 0.039075
0.60726 7.84680 15.99151 0.114121 0.096673 0.087042
6.87472 1.95179 14.81900 -0.082337 -0.042653 -0.057666
4.21250 2.89651 15.99151 0.114121 0.096673 0.087042
3.26948 6.90208 14.81900 -0.082337 -0.042653 -0.057666
1.17498 0.61144 20.69530 0.072165 -0.050819 -0.031761
1.10022 7.84512 21.95259 -0.005764 0.034600 0.061524
4.78022 5.56174 20.69530 0.072165 -0.050819 -0.031761
4.70545 2.89483 21.95259 -0.005764 0.034600 0.061524
1.64325 5.51787 20.65695 -0.013889 -0.056852 0.080214
1.72313 2.96981 21.98059 -0.006563 0.004503 0.010050
5.24849 0.56758 20.65695 -0.013889 -0.056852 0.080214
5.32836 7.92011 21.98059 -0.006563 0.004503 0.010050
3.13902 5.23649 23.10098 -0.086123 0.077011 0.029087
3.25451 3.43171 19.36028 -0.167051 0.013944 0.008566
6.74426 0.28620 23.10098 -0.086123 0.077011 0.029087
6.85975 8.38201 19.36028 -0.167051 0.013944 0.008566
1.03892 1.48061 17.07615 0.003218 0.009662 -0.040292
6.07971 7.98938 13.35907 -0.018578 -0.038079 0.016297
4.64416 6.43090 17.07615 0.003218 0.009662 -0.040292
2.47448 3.03909 13.35907 -0.018578 -0.038079 0.016297
1.86210 0.14519 17.11224 0.008895 0.003539 0.019104
5.12888 9.19419 13.37293 0.016694 -0.032986 0.003043
5.46733 5.09548 17.11224 0.008895 0.003539 0.019104
1.52365 4.24390 13.37293 0.016694 -0.032986 0.003043
1.06893 4.82053 15.75378 0.013848 0.134052 -0.002998
5.82558 5.15263 13.99829 -0.055091 -0.036041 0.020600
4.67416 9.77083 15.75378 0.013848 0.134052 -0.002998
2.22035 0.20233 13.99829 -0.055091 -0.036041 0.020600
1.61014 5.91673 16.68359 0.001597 -0.067235 0.008864
5.11009 3.87871 13.28159 0.018557 -0.049597 -0.022773
5.21537 0.96643 16.68359 0.001597 -0.067235 0.008864
1.50485 8.82901 13.28159 0.018557 -0.049597 -0.022773
1.54801 7.92044 15.71057 -0.037170 -0.004394 0.025214
6.24975 2.05588 13.99531 0.082357 -0.058539 0.071613
5.15325 2.97015 15.71057 -0.037170 -0.004394 0.025214
2.64451 7.00618 13.99531 0.082357 -0.058539 0.071613
0.27798 7.12276 15.33309 -0.057215 -0.047435 -0.058875
0.50131 2.39422 14.54931 0.067106 0.041237 0.005224
3.88321 2.17247 15.33309 -0.057215 -0.047435 -0.058875
4.10655 7.34452 14.54931 0.067106 0.041237 0.005224
1.04355 1.20632 19.88908 -0.010310 -0.029791 0.044200
1.03609 6.93738 21.55477 -0.009960 -0.042016 -0.001187
4.64878 6.15662 19.88908 -0.010310 -0.029791 0.044200
4.64133 1.98709 21.55477 -0.009960 -0.042016 -0.001187
1.98154 0.05520 20.50456 -0.039984 0.032829 -0.004315
1.95401 8.15483 21.53277 -0.006058 0.048865 -0.038246
5.58677 5.00549 20.50456 -0.039984 0.032829 -0.004315
5.55924 3.20453 21.53277 -0.006058 0.048865 -0.038246
0.83664 4.96620 20.46978 -0.034426 0.020190 -0.050676
0.86676 3.24235 21.54812 0.015234 0.007143 -0.021840
4.44187 0.01591 20.46978 -0.034426 0.020190 -0.050676
4.47199 8.19265 21.54812 0.015234 0.007143 -0.021840
1.80860 6.10456 19.84452 -0.007533 0.009525 -0.100098
1.74786 2.01070 21.73503 -0.006752 -0.009962 -0.015356
5.41383 1.15426 19.84452 -0.007533 0.009525 -0.100098
5.35310 6.96099 21.73503 -0.006752 -0.009962 -0.015356
2.60199 6.05520 23.09595 0.070284 -0.141981 0.021272
2.42214 3.21215 18.87279 0.090988 0.017666 0.035683
6.20723 1.10490 23.09595 0.070284 -0.141981 0.021272
6.02737 8.16245 18.87279 0.090988 0.017666 0.035683
6.36832 9.61578 23.79616 0.018310 0.055778 -0.061955
0.42513 8.06741 18.84090 0.043288 -0.029068 -0.044111
2.76309 4.66549 23.79616 0.018310 0.055778 -0.061955
4.03037 3.11711 18.84090 0.043288 -0.029068 -0.044111
-----------------------------------------------------------------------------------
total drift: -0.001223 0.000740 -0.001386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1589621192 eV
energy without entropy= -505.1589621192 energy(sigma->0) = -505.15896212
d Force = 0.5415248E-02[ 0.248E-02, 0.835E-02] d Energy = 0.5529642E-02-0.114E-03
d Force =-0.1507403E+02[-0.150E+02,-0.152E+02] d Ewald =-0.1507369E+02-0.343E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2268300E-02 (-0.1170257E+00)
number of electron 319.9999999 magnetization
augmentation part 24.2970666 magnetization
free energy = -0.499736956150E+03 energy without entropy= -0.499736956150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2229042E-02 (-0.2501889E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2971987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
0.9841
free energy = -0.499739185192E+03 energy without entropy= -0.499739185192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1701190E-03 (-0.5488222E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2975573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
1.0161 1.7962
free energy = -0.499739015073E+03 energy without entropy= -0.499739015073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2855749E-04 (-0.4516878E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2977169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
2.0275 1.0296 1.0296
free energy = -0.499738986516E+03 energy without entropy= -0.499738986516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.5354625E-05 (-0.1009641E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2975954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.4039 1.0822 1.0822 0.8333
free energy = -0.499738981161E+03 energy without entropy= -0.499738981161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1505075E-05 (-0.1230715E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2975954 magnetization
free energy = -0.499738982666E+03 energy without entropy= -0.499738982666E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5434 2 -41.5434 3 -44.5187 4 -44.5187 5 -99.9085
6 -96.4735 7 -99.9085 8 -96.4735 9 -79.6828 10 -75.9406
11 -79.6828 12 -75.9406 13 -80.0089 14 -75.9999 15 -80.0089
16 -75.9999 17 -79.2149 18 -76.4538 19 -79.2149 20 -76.4538
21 -79.6105 22 -76.3335 23 -79.6105 24 -76.3335 25 -78.4224
26 -76.7670 27 -78.4224 28 -76.7670 29 -78.2715 30 -76.8507
31 -78.2715 32 -76.8507 33 -77.5766 34 -77.2897 35 -77.5766
36 -77.2897 37 -80.6177 38 -80.5618 39 -80.6177 40 -80.5618
41 -80.6310 42 -80.4871 43 -80.6310 44 -80.4871 45 -81.3828
46 -79.7508 47 -81.3828 48 -79.7508 49 -42.3874 50 -39.6913
51 -42.3874 52 -39.6913 53 -42.1441 54 -39.7138 55 -42.1441
56 -39.7138 57 -41.6829 58 -40.1674 59 -41.6829 60 -40.1674
61 -42.0557 62 -40.1940 63 -42.0557 64 -40.1940 65 -41.4936
66 -39.8451 67 -41.4936 68 -39.8451 69 -40.2234 70 -40.9761
71 -40.2234 72 -40.9761 73 -43.5469 74 -44.0692 75 -43.5469
76 -44.0692 77 -43.9618 78 -43.9218 79 -43.9618 80 -43.9218
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288530
Edisp (eV): -5.42055
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81422.89727 81911.87999-88517.92173 -469.76891 250.90924 531.15582
Hartree 86207.37397 86570.21565-80701.06180 -298.96030 107.82127 301.16369
E(xc) -1471.40122 -1470.66306 -1474.05395 -0.72431 0.64064 1.64528
Local ************************164858.37079 747.94723 -317.18065 -790.84325
n-local -841.96614 -835.82298 -859.09309 -2.65591 -2.44351 1.92644
augment 207.99211 208.21768 219.71629 1.21087 -2.74972 -2.51286
Kinetic 6083.07316 6075.14144 6265.44930 20.32027 -35.63175 -43.11703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84023 -6.86882 -5.97581 0.14225 -0.07797 0.03559
-------------------------------------------------------------------------------------
Total 5.33299 2.91209 -1.83136 -2.48882 1.28755 -0.54632
in kB 4.60345 2.51373 -1.58083 -2.14836 1.11142 -0.47158
external pressure = 1.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.591E+02 -.312E+02 0.117E+03 0.661E+02 0.349E+02 -.119E+03 -.685E+01 -.362E+01 0.213E+01 0.470E-04 -.157E-03 -.125E-02
0.277E+02 0.270E+02 0.783E+02 -.299E+02 -.314E+02 -.822E+02 0.213E+01 0.428E+01 0.381E+01 -.161E-03 0.213E-04 -.119E-02
-.591E+02 -.312E+02 0.117E+03 0.661E+02 0.349E+02 -.119E+03 -.685E+01 -.362E+01 0.213E+01 0.471E-04 -.157E-03 -.125E-02
0.715E+00 -.197E+02 -.448E+02 -.168E+01 0.238E+02 0.393E+02 0.970E+00 -.417E+01 0.561E+01 -.573E-04 0.390E-04 0.749E-04
0.201E+02 0.605E+02 -.142E+03 -.207E+02 -.676E+02 0.139E+03 0.563E+00 0.705E+01 0.299E+01 0.484E-04 0.112E-03 0.197E-03
0.715E+00 -.197E+02 -.448E+02 -.168E+01 0.238E+02 0.393E+02 0.970E+00 -.417E+01 0.561E+01 -.573E-04 0.390E-04 0.749E-04
0.201E+02 0.605E+02 -.142E+03 -.207E+02 -.676E+02 0.139E+03 0.563E+00 0.705E+01 0.299E+01 0.484E-04 0.112E-03 0.197E-03
-.482E+02 0.160E+02 -.110E+03 0.543E+02 -.202E+02 0.109E+03 -.604E+01 0.416E+01 0.133E+01 -.101E-04 -.646E-05 0.143E-03
-.490E+02 -.195E+02 -.152E+03 0.554E+02 0.220E+02 0.149E+03 -.632E+01 -.236E+01 0.300E+01 -.150E-03 -.136E-03 0.211E-03
-.482E+02 0.160E+02 -.110E+03 0.543E+02 -.202E+02 0.109E+03 -.604E+01 0.416E+01 0.133E+01 -.102E-04 -.642E-05 0.143E-03
-.490E+02 -.195E+02 -.152E+03 0.554E+02 0.220E+02 0.149E+03 -.632E+01 -.236E+01 0.300E+01 -.150E-03 -.136E-03 0.211E-03
0.486E+02 0.168E+02 -.106E+03 -.548E+02 -.210E+02 0.105E+03 0.615E+01 0.421E+01 0.133E+01 -.219E-04 0.861E-04 0.101E-03
0.511E+02 -.162E+02 -.149E+03 -.576E+02 0.184E+02 0.146E+03 0.646E+01 -.212E+01 0.317E+01 0.150E-03 -.122E-03 0.257E-03
0.486E+02 0.168E+02 -.106E+03 -.548E+02 -.210E+02 0.105E+03 0.615E+01 0.421E+01 0.133E+01 -.218E-04 0.861E-04 0.101E-03
0.511E+02 -.162E+02 -.149E+03 -.576E+02 0.184E+02 0.146E+03 0.646E+01 -.212E+01 0.317E+01 0.150E-03 -.122E-03 0.257E-03
-.268E+01 -.152E+02 -.431E+02 0.384E+01 0.192E+02 0.375E+02 -.118E+01 -.392E+01 0.544E+01 0.387E-05 0.122E-03 0.675E-04
-.145E+02 0.675E+02 -.159E+03 0.147E+02 -.751E+02 0.157E+03 -.229E+00 0.758E+01 0.184E+01 -.666E-05 0.133E-03 0.206E-03
-.268E+01 -.152E+02 -.431E+02 0.384E+01 0.192E+02 0.375E+02 -.118E+01 -.392E+01 0.544E+01 0.382E-05 0.121E-03 0.675E-04
-.145E+02 0.675E+02 -.159E+03 0.147E+02 -.751E+02 0.157E+03 -.229E+00 0.758E+01 0.184E+01 -.667E-05 0.133E-03 0.206E-03
0.412E+02 -.684E+02 -.192E+03 -.455E+02 0.752E+02 0.192E+03 0.436E+01 -.697E+01 0.169E+00 -.798E-04 0.777E-04 0.164E-03
0.389E+02 0.113E+02 -.629E+01 -.453E+02 -.129E+02 0.250E+01 0.662E+01 0.167E+01 0.381E+01 0.121E-03 -.285E-04 -.317E-03
0.412E+02 -.684E+02 -.192E+03 -.455E+02 0.752E+02 0.192E+03 0.436E+01 -.697E+01 0.169E+00 -.798E-04 0.778E-04 0.164E-03
0.389E+02 0.113E+02 -.629E+01 -.453E+02 -.129E+02 0.250E+01 0.662E+01 0.167E+01 0.381E+01 0.121E-03 -.285E-04 -.317E-03
0.300E+02 0.467E+02 -.247E+03 -.330E+02 -.517E+02 0.253E+03 0.304E+01 0.507E+01 -.593E+01 -.137E-04 -.567E-04 0.266E-03
-.337E+02 0.198E+02 -.446E+01 0.401E+02 -.224E+02 0.179E+00 -.633E+01 0.251E+01 0.420E+01 -.563E-04 0.561E-04 -.247E-03
0.300E+02 0.467E+02 -.247E+03 -.330E+02 -.517E+02 0.253E+03 0.304E+01 0.507E+01 -.593E+01 -.137E-04 -.567E-04 0.266E-03
-.337E+02 0.198E+02 -.446E+01 0.401E+02 -.224E+02 0.179E+00 -.633E+01 0.251E+01 0.420E+01 -.563E-04 0.562E-04 -.247E-03
-----------------------------------------------------------------------------------------------
-.331E+02 0.185E+02 0.179E+03 0.405E-12 -.153E-12 0.153E-11 0.331E+02 -.185E+02 -.179E+03 -.930E-02 -.120E-01 -.168E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07575 9.74089 15.15724 0.002401 -0.025812 -0.017998
3.47052 4.79059 15.15724 0.002401 -0.025812 -0.017998
6.83009 9.17001 21.20402 0.025512 0.006272 0.002450
3.22485 4.21971 21.20402 0.025512 0.006272 0.002450
3.19038 8.20133 19.00782 -0.099220 0.165870 -0.068776
4.04866 1.32723 12.86543 -0.209273 0.146093 -0.084906
6.79561 3.25103 19.00782 -0.099220 0.165870 -0.068776
0.44342 6.27752 12.86543 -0.209273 0.146093 -0.084906
0.84310 2.47625 18.83497 -0.022158 -0.012312 0.016078
6.53960 6.99875 12.24000 0.056557 -0.033296 0.054501
4.44834 7.42655 18.83497 -0.022158 -0.012312 0.016078
2.93436 2.04846 12.24000 0.056557 -0.033296 0.054501
3.18733 8.69059 20.50570 0.022122 -0.027069 0.043734
4.32247 0.03135 12.24804 0.074031 -0.145140 -0.115578
6.79256 3.74030 20.50570 0.022122 -0.027069 0.043734
0.71723 4.98164 12.24804 0.074031 -0.145140 -0.115578
3.12481 9.40122 18.20033 -0.001923 -0.091109 0.034797
3.66420 1.03420 14.34623 -0.000229 -0.038555 -0.035392
6.73004 4.45092 18.20033 -0.001923 -0.091109 0.034797
0.05897 5.98449 14.34623 -0.000229 -0.038555 -0.035392
2.02679 7.29537 18.82839 0.142944 0.049436 0.062135
5.26765 2.20340 12.89308 0.072747 0.014637 0.027710
5.63202 2.34507 18.82839 0.142944 0.049436 0.062135
1.66241 7.15369 12.89308 0.072747 0.014637 0.027710
1.11943 0.60322 16.66887 -0.027435 -0.053905 0.021351
5.69569 8.65381 14.02840 -0.036794 0.058438 0.023661
4.72467 5.55351 16.66887 -0.027435 -0.053905 0.021351
2.09046 3.70352 14.02840 -0.036794 0.058438 0.023661
1.77527 4.98909 16.41508 -0.037088 0.054319 0.002834
4.96519 4.66817 13.86362 0.032164 0.104747 0.053422
5.38051 0.03880 16.41508 -0.037088 0.054319 0.002834
1.35995 9.61847 13.86362 0.032164 0.104747 0.053422
0.60605 7.84642 15.99208 0.134553 0.114724 0.095312
6.87623 1.95250 14.81969 -0.114433 -0.043367 -0.081433
4.21128 2.89613 15.99208 0.134553 0.114724 0.095312
3.27100 6.90279 14.81969 -0.114433 -0.043367 -0.081433
1.17465 0.61229 20.69547 0.080843 -0.056843 -0.038731
1.10068 7.84457 21.95264 -0.024055 0.056289 0.079196
4.77988 5.56259 20.69547 0.080843 -0.056843 -0.038731
4.70592 2.89427 21.95264 -0.024055 0.056289 0.079196
1.64298 5.51911 20.65693 -0.000091 -0.084122 0.122362
1.72278 2.96935 21.98055 0.004178 0.011018 0.011865
5.24822 0.56881 20.65693 -0.000091 -0.084122 0.122362
5.32801 7.91965 21.98055 0.004178 0.011018 0.011865
3.13937 5.23612 23.10102 -0.114329 0.109762 0.034433
3.25531 3.43249 19.35969 -0.206644 0.014310 0.005659
6.74460 0.28583 23.10102 -0.114329 0.109762 0.034433
6.86054 8.38279 19.35969 -0.206644 0.014310 0.005659
1.03990 1.48269 17.07368 0.003207 0.013644 -0.039029
6.08118 7.98774 13.35942 -0.009954 -0.049407 0.005065
4.64513 6.43298 17.07368 0.003207 0.013644 -0.039029
2.47595 3.03745 13.35942 -0.009954 -0.049407 0.005065
1.86086 0.14570 17.11359 0.005988 0.006094 0.018314
5.13052 9.19221 13.37165 0.021028 -0.035334 0.008287
5.46609 5.09599 17.11359 0.005988 0.006094 0.018314
1.52529 4.24192 13.37165 0.021028 -0.035334 0.008287
1.06658 4.82897 15.74551 0.019103 0.138195 0.004059
5.82605 5.15188 13.99973 -0.066776 -0.045352 0.015476
4.67182 9.77926 15.74551 0.019103 0.138195 0.004059
2.22082 0.20158 13.99973 -0.066776 -0.045352 0.015476
1.60973 5.91681 16.68450 0.005930 -0.093450 0.004265
5.10914 3.87878 13.28228 0.023323 -0.059628 -0.031626
5.21496 0.96651 16.68450 0.005930 -0.093450 0.004265
1.50391 8.82907 13.28228 0.023323 -0.059628 -0.031626
1.54708 7.92063 15.71131 -0.048280 -0.003972 0.031064
6.25012 2.05676 13.99597 0.098395 -0.062023 0.090686
5.15231 2.97033 15.71131 -0.048280 -0.003972 0.031064
2.64489 7.00705 13.99597 0.098395 -0.062023 0.090686
0.27794 7.12270 15.33428 -0.065455 -0.058351 -0.069403
0.50218 2.39500 14.54908 0.079247 0.047303 0.003579
3.88317 2.17240 15.33428 -0.065455 -0.058351 -0.069403
4.10741 7.34529 14.54908 0.079247 0.047303 0.003579
1.04343 1.20673 19.88864 -0.008322 -0.034192 0.049242
1.03580 6.93772 21.55447 -0.011087 -0.064237 -0.010263
4.64867 6.15702 19.88864 -0.008322 -0.034192 0.049242
4.64104 1.98742 21.55447 -0.011087 -0.064237 -0.010263
1.98112 0.05522 20.50521 -0.046329 0.040030 -0.004833
1.95381 8.15434 21.53260 0.010372 0.053354 -0.044637
5.58635 5.00552 20.50521 -0.046329 0.040030 -0.004833
5.55905 3.20405 21.53260 0.010372 0.053354 -0.044637
0.83763 4.96653 20.47006 -0.052728 0.012172 -0.056008
0.86650 3.24193 21.54833 0.009132 0.011216 -0.024385
4.44287 0.01623 20.47006 -0.052728 0.012172 -0.056008
4.47173 8.19222 21.54833 0.009132 0.011216 -0.024385
1.80892 6.10422 19.84522 -0.003246 0.034147 -0.135302
1.74741 2.01046 21.73428 -0.005757 -0.013931 -0.015478
5.41415 1.15392 19.84522 -0.003246 0.034147 -0.135302
5.35264 6.96076 21.73428 -0.005757 -0.013931 -0.015478
2.60053 6.05482 23.09675 0.095613 -0.178495 0.019527
2.42154 3.21223 18.87317 0.119749 0.023086 0.049838
6.20577 1.10453 23.09675 0.095613 -0.178495 0.019527
6.02677 8.16253 18.87317 0.119749 0.023086 0.049838
6.36878 9.61425 23.79551 0.020655 0.058871 -0.065656
0.42529 8.06818 18.83997 0.051814 -0.034127 -0.051468
2.76354 4.66396 23.79551 0.020655 0.058871 -0.065656
4.03052 3.11789 18.83997 0.051814 -0.034127 -0.051468
-----------------------------------------------------------------------------------
total drift: -0.001474 -0.001112 0.003285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1595309610 eV
energy without entropy= -505.1595309610 energy(sigma->0) = -505.15953096
d Force = 0.5380133E-03[ 0.300E-04, 0.105E-02] d Energy = 0.5688418E-03-0.308E-04
d Force =-0.6309305E+01[-0.629E+01,-0.632E+01] d Ewald =-0.6309277E+01-0.282E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1499377E-02 (-0.1058200E+00)
number of electron 320.0000000 magnetization
augmentation part 24.2978259 magnetization
free energy = -0.499740480538E+03 energy without entropy= -0.499740480538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1949767E-02 (-0.2189374E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2978443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.499742430305E+03 energy without entropy= -0.499742430305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1342957E-03 (-0.4312970E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2980551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
0.9199 2.1134
free energy = -0.499742296009E+03 energy without entropy= -0.499742296009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2747103E-04 (-0.6245670E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2983696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.2219 0.8403 0.8403
free energy = -0.499742268538E+03 energy without entropy= -0.499742268538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1183060E-04 (-0.1172488E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2981801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.4041 0.8311 0.9825 0.9825
free energy = -0.499742256708E+03 energy without entropy= -0.499742256708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1702938E-05 (-0.2911242E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2981801 magnetization
free energy = -0.499742255005E+03 energy without entropy= -0.499742255005E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5447 2 -41.5447 3 -44.5172 4 -44.5172 5 -99.9029
6 -96.4804 7 -99.9029 8 -96.4804 9 -79.6737 10 -75.9505
11 -79.6737 12 -75.9505 13 -80.0014 14 -76.0065 15 -80.0014
16 -76.0065 17 -79.2145 18 -76.4587 19 -79.2145 20 -76.4587
21 -79.6046 22 -76.3408 23 -79.6046 24 -76.3408 25 -78.4229
26 -76.7689 27 -78.4229 28 -76.7689 29 -78.2607 30 -76.8572
31 -78.2607 32 -76.8572 33 -77.5783 34 -77.2939 35 -77.5783
36 -77.2939 37 -80.6153 38 -80.5555 39 -80.6153 40 -80.5555
41 -80.6289 42 -80.4791 43 -80.6289 44 -80.4791 45 -81.3783
46 -79.7462 47 -81.3783 48 -79.7462 49 -42.3861 50 -39.6995
51 -42.3861 52 -39.6995 53 -42.1425 54 -39.7174 55 -42.1425
56 -39.7174 57 -41.6615 58 -40.1753 59 -41.6615 60 -40.1753
61 -42.0482 62 -40.2004 63 -42.0482 64 -40.2004 65 -41.4991
66 -39.8532 67 -41.4991 68 -39.8532 69 -40.2273 70 -40.9753
71 -40.2273 72 -40.9753 73 -43.5425 74 -44.0641 75 -43.5425
76 -44.0641 77 -43.9615 78 -43.9165 79 -43.9615 80 -43.9165
81 -44.0503 82 -43.9100 83 -44.0503 84 -43.9100 85 -43.4265
86 -43.9744 87 -43.4265 88 -43.9744 89 -45.1174 90 -43.0802
91 -45.1174 92 -43.0802 93 -45.1876 94 -43.1136 95 -45.1876
96 -43.1136
E-fermi : -2.0966 XC(G=0): -4.1925 alpha+bet : -3.1374
Fermi energy: -2.0966463524
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3289 2.00000
2 -28.3101 2.00000
3 -26.0657 2.00000
4 -26.0501 2.00000
5 -25.5850 2.00000
6 -25.5032 2.00000
7 -25.3867 2.00000
8 -25.3163 2.00000
9 -25.2979 2.00000
10 -25.0678 2.00000
11 -24.9787 2.00000
12 -24.9550 2.00000
13 -24.9541 2.00000
14 -24.9028 2.00000
15 -24.4485 2.00000
16 -24.4440 2.00000
17 -24.2182 2.00000
18 -24.1981 2.00000
19 -24.1546 2.00000
20 -24.1257 2.00000
21 -23.9339 2.00000
22 -23.8560 2.00000
23 -23.1752 2.00000
24 -23.1481 2.00000
25 -22.9832 2.00000
26 -22.9831 2.00000
27 -22.2760 2.00000
28 -22.2610 2.00000
29 -21.8818 2.00000
30 -21.8760 2.00000
31 -21.6121 2.00000
32 -21.5493 2.00000
33 -21.4534 2.00000
34 -21.3790 2.00000
35 -20.9030 2.00000
36 -20.7519 2.00000
37 -20.7010 2.00000
38 -20.5541 2.00000
39 -20.5219 2.00000
40 -20.4792 2.00000
41 -14.6576 2.00000
42 -14.2911 2.00000
43 -13.8973 2.00000
44 -13.8607 2.00000
45 -13.7252 2.00000
46 -13.6051 2.00000
47 -13.3461 2.00000
48 -13.0325 2.00000
49 -12.7889 2.00000
50 -12.7208 2.00000
51 -12.6918 2.00000
52 -12.6368 2.00000
53 -12.4730 2.00000
54 -12.4514 2.00000
55 -11.8248 2.00000
56 -11.6725 2.00000
57 -11.6277 2.00000
58 -11.5319 2.00000
59 -11.5039 2.00000
60 -11.1601 2.00000
61 -11.0911 2.00000
62 -11.0407 2.00000
63 -11.0109 2.00000
64 -10.9926 2.00000
65 -10.7289 2.00000
66 -10.6578 2.00000
67 -10.5574 2.00000
68 -10.5401 2.00000
69 -10.4371 2.00000
70 -10.3772 2.00000
71 -10.2405 2.00000
72 -10.1936 2.00000
73 -10.1666 2.00000
74 -10.1152 2.00000
75 -10.0298 2.00000
76 -9.8696 2.00000
77 -9.8636 2.00000
78 -9.8181 2.00000
79 -9.7612 2.00000
80 -9.6131 2.00000
81 -9.5843 2.00000
82 -9.4917 2.00000
83 -9.4834 2.00000
84 -9.3508 2.00000
85 -8.9814 2.00000
86 -8.9639 2.00000
87 -8.7160 2.00000
88 -8.5316 2.00000
89 -8.4870 2.00000
90 -8.3928 2.00000
91 -8.3705 2.00000
92 -8.3274 2.00000
93 -8.3259 2.00000
94 -8.2113 2.00000
95 -8.1893 2.00000
96 -8.1875 2.00000
97 -8.1214 2.00000
98 -8.0516 2.00000
99 -7.9057 2.00000
100 -7.8096 2.00000
101 -7.8019 2.00000
102 -7.7724 2.00000
103 -7.7688 2.00000
104 -7.7384 2.00000
105 -7.6835 2.00000
106 -7.6698 2.00000
107 -7.6579 2.00000
108 -7.6072 2.00000
109 -7.5779 2.00000
110 -7.5390 2.00000
111 -7.4612 2.00000
112 -7.3931 2.00000
113 -7.3815 2.00000
114 -7.3450 2.00000
115 -7.3277 2.00000
116 -7.1807 2.00000
117 -7.0497 2.00000
118 -6.9102 2.00000
119 -6.9026 2.00000
120 -6.7051 2.00000
121 -6.6539 2.00000
122 -6.6179 2.00000
123 -6.5766 2.00000
124 -6.5166 2.00000
125 -6.4021 2.00000
126 -6.2372 2.00000
127 -6.1610 2.00000
128 -6.0996 2.00000
129 -6.0477 2.00000
130 -5.9995 2.00000
131 -5.8897 2.00000
132 -5.8250 2.00000
133 -5.3329 2.00000
134 -5.2889 2.00000
135 -5.2377 2.00000
136 -5.2194 2.00000
137 -5.1070 2.00000
138 -5.0787 2.00000
139 -4.9785 2.00000
140 -4.7515 2.00000
141 -4.6736 2.00000
142 -4.6645 2.00000
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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
pseudopotential strength for first ion, spin component: 1
3.008 9.682 0.000 0.002 -0.001 0.001 0.004 -0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288532
Edisp (eV): -5.42130
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81425.36247 81917.41295-88521.58948 -471.15948 249.60808 533.97644
Hartree 86210.55640 86575.20459-80704.76314 -300.26046 107.25797 302.42966
E(xc) -1471.41352 -1470.67111 -1474.06159 -0.72537 0.63513 1.65280
Local ************************164865.87803 750.74575 -315.45312 -794.65818
n-local -841.98693 -835.83994 -859.14528 -2.65366 -2.44753 1.95353
augment 208.01160 208.21773 219.70621 1.20452 -2.74483 -2.52615
Kinetic 6083.36295 6075.11916 6265.36037 20.23867 -35.52229 -43.37649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84016 -6.87265 -5.97579 0.14235 -0.07587 0.03534
-------------------------------------------------------------------------------------
Total 5.44998 2.92978 -1.85201 -2.46769 1.25754 -0.51305
in kB 4.70444 2.52899 -1.59866 -2.13011 1.08551 -0.44287
external pressure = 1.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.337E+02 0.198E+02 -.444E+01 0.400E+02 -.224E+02 0.177E+00 -.631E+01 0.251E+01 0.419E+01 -.110E-04 0.185E-04 -.771E-03
-----------------------------------------------------------------------------------------------
-.338E+02 0.182E+02 0.180E+03 0.497E-13 -.853E-13 -.460E-12 0.338E+02 -.182E+02 -.180E+03 -.108E-01 -.295E-01 -.188E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07516 9.74170 15.15749 0.000260 -0.031731 -0.012580
3.46992 4.79141 15.15749 0.000260 -0.031731 -0.012580
6.83078 9.17040 21.20401 0.018591 0.002582 0.003510
3.22555 4.22010 21.20401 0.018591 0.002582 0.003510
3.19041 8.20221 19.00795 -0.082703 0.140671 -0.051377
4.04960 1.32551 12.86556 -0.203507 0.125234 -0.063675
6.79564 3.25192 19.00795 -0.082703 0.140671 -0.051377
0.44436 6.27580 12.86556 -0.203507 0.125234 -0.063675
0.84348 2.47722 18.83524 -0.023395 -0.000421 0.015650
6.53981 6.99553 12.24079 0.042470 -0.027375 0.045182
4.44871 7.42751 18.83524 -0.023395 -0.000421 0.015650
2.93457 2.04524 12.24079 0.042470 -0.027375 0.045182
3.18705 8.69026 20.50655 0.021773 -0.020065 0.029603
4.32427 0.02949 12.24863 0.072108 -0.138326 -0.119772
6.79229 3.73996 20.50655 0.021773 -0.020065 0.029603
0.71904 4.97978 12.24863 0.072108 -0.138326 -0.119772
3.12414 9.40201 18.20065 -0.001571 -0.085169 0.036522
3.66621 1.03206 14.34720 -0.005973 -0.036882 -0.043922
6.72938 4.45171 18.20065 -0.001571 -0.085169 0.036522
0.06098 5.98236 14.34720 -0.005973 -0.036882 -0.043922
2.02811 7.29492 18.82853 0.126368 0.053213 0.055555
5.26726 2.20277 12.89338 0.084322 0.021445 0.024948
5.63335 2.34462 18.82853 0.126368 0.053213 0.055555
1.66202 7.15307 12.89338 0.084322 0.021445 0.024948
1.11667 0.60258 16.67142 -0.025456 -0.055833 0.022683
5.69746 8.65285 14.02775 -0.035165 0.051970 0.028160
4.72191 5.55288 16.67142 -0.025456 -0.055833 0.022683
2.09223 3.70256 14.02775 -0.035165 0.051970 0.028160
1.77165 4.98958 16.41132 -0.037049 0.060462 -0.001266
4.96529 4.66786 13.86484 0.029068 0.098306 0.048970
5.37688 0.03929 16.41132 -0.037049 0.060462 -0.001266
1.36006 9.61815 13.86484 0.029068 0.098306 0.048970
0.60534 7.84645 15.99294 0.119898 0.109279 0.091189
6.87729 1.95303 14.82007 -0.105522 -0.035112 -0.090815
4.21057 2.89615 15.99294 0.119898 0.109279 0.091189
3.27206 6.90333 14.82007 -0.105522 -0.035112 -0.090815
1.17460 0.61291 20.69551 0.071915 -0.054882 -0.036688
1.10105 7.84422 21.95296 -0.035151 0.062686 0.082780
4.77983 5.56321 20.69551 0.071915 -0.054882 -0.036688
4.70628 2.89393 21.95296 -0.035151 0.062686 0.082780
1.64273 5.52000 20.65732 0.013377 -0.089747 0.132882
1.72246 2.96895 21.98054 0.013261 0.012150 0.012080
5.24796 0.56970 20.65732 0.013377 -0.089747 0.132882
5.32769 7.91924 21.98054 0.013261 0.012150 0.012080
3.13932 5.23614 23.10117 -0.105780 0.102846 0.028901
3.25538 3.43328 19.35915 -0.176974 0.011177 0.002630
6.74456 0.28584 23.10117 -0.105780 0.102846 0.028901
6.86062 8.38358 19.35915 -0.176974 0.011177 0.002630
1.04084 1.48471 17.07121 0.003529 0.011365 -0.039472
6.08255 7.98602 13.35977 -0.007722 -0.049485 0.004335
4.64608 6.43500 17.07121 0.003529 0.011365 -0.039472
2.47732 3.03572 13.35977 -0.007722 -0.049485 0.004335
1.85970 0.14621 17.11494 0.001886 0.009024 0.016112
5.13215 9.19022 13.37047 0.018117 -0.029285 0.005970
5.46493 5.09650 17.11494 0.001886 0.009024 0.016112
1.52691 4.23992 13.37047 0.018117 -0.029285 0.005970
1.06442 4.83744 15.73767 0.020389 0.139892 0.006757
5.82628 5.15102 14.00116 -0.061451 -0.045319 0.013857
4.66965 9.78774 15.73767 0.020389 0.139892 0.006757
2.22104 0.20072 14.00116 -0.061451 -0.045319 0.013857
1.60936 5.91657 16.68539 0.007509 -0.098274 0.005845
5.10832 3.87864 13.28284 0.025214 -0.053780 -0.026838
5.21460 0.96627 16.68539 0.007509 -0.098274 0.005845
1.50308 8.82894 13.28284 0.025214 -0.053780 -0.026838
1.54603 7.92079 15.71212 -0.035982 -0.001371 0.029947
6.25080 2.05739 13.99690 0.101076 -0.062777 0.092297
5.15126 2.97050 15.71212 -0.035982 -0.001371 0.029947
2.64557 7.00768 13.99690 0.101076 -0.062777 0.092297
0.27768 7.12244 15.33517 -0.064060 -0.053042 -0.064686
0.50326 2.39589 14.54887 0.067716 0.041506 0.008431
3.88291 2.17215 15.33517 -0.064060 -0.053042 -0.064686
4.10850 7.34619 14.54887 0.067716 0.041506 0.008431
1.04329 1.20700 19.88838 -0.007151 -0.033378 0.048465
1.03549 6.93782 21.55415 -0.010498 -0.069136 -0.010824
4.64853 6.15729 19.88838 -0.007151 -0.033378 0.048465
4.64073 1.98753 21.55415 -0.010498 -0.069136 -0.010824
1.98057 0.05538 20.50581 -0.036282 0.036658 -0.008297
1.95366 8.15406 21.53229 0.019047 0.054890 -0.046334
5.58580 5.00567 20.50581 -0.036282 0.036658 -0.008297
5.55890 3.20377 21.53229 0.019047 0.054890 -0.046334
0.83840 4.96688 20.47014 -0.067588 0.003455 -0.056870
0.86628 3.24156 21.54845 0.004456 0.015034 -0.026431
4.44364 0.01658 20.47014 -0.067588 0.003455 -0.056870
4.47152 8.19186 21.54845 0.004456 0.015034 -0.026431
1.80921 6.10401 19.84543 -0.000520 0.043052 -0.143364
1.74696 2.01019 21.73352 -0.004344 -0.013128 -0.013918
5.41445 1.15371 19.84543 -0.000520 0.043052 -0.143364
5.35219 6.96049 21.73352 -0.004344 -0.013128 -0.013918
2.59946 6.05387 23.09756 0.090038 -0.168189 0.018268
2.42137 3.21239 18.87369 0.111598 0.019452 0.044056
6.20470 1.10358 23.09756 0.090038 -0.168189 0.018268
6.02660 8.16268 18.87369 0.111598 0.019452 0.044056
6.36927 9.61299 23.79467 0.017493 0.054236 -0.059014
0.42561 8.06881 18.83891 0.032363 -0.027877 -0.039441
2.76404 4.66269 23.79467 0.017493 0.054236 -0.059014
4.03085 3.11851 18.83891 0.032363 -0.027877 -0.039441
-----------------------------------------------------------------------------------
total drift: -0.004866 0.000518 -0.003225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1635550232 eV
energy without entropy= -505.1635550232 energy(sigma->0) = -505.16355502
d Force = 0.4027018E-02[ 0.387E-02, 0.419E-02] d Energy = 0.4024062E-02 0.296E-05
d Force =-0.4330390E+01[-0.431E+01,-0.435E+01] d Ewald =-0.4330368E+01-0.221E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004024 1 .order -0.004027 -0.004189 -0.003865
(g-gl).g = 0.656E-01 g.g = 0.604E-01 gl.gl = 0.275E-01
g(Force) = 0.604E-01 g(Stress)= 0.000E+00 ortho = 0.174E-03
gamma = 2.38495
trial = 0.06891
opt step = 0.27565 (harmonic = 0.89089) maximal distance =0.03391156
next E = -505.186609 (d E = -0.02708)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8320828E-02 (-0.9496253E+00)
number of electron 319.9999998 magnetization
augmentation part 24.2981904 magnetization
free energy = -0.499733935879E+03 energy without entropy= -0.499733935879E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1744606E-01 (-0.1960671E-01)
number of electron 319.9999998 magnetization
augmentation part 24.2994765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
0.8664
free energy = -0.499751381936E+03 energy without entropy= -0.499751381936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1293696E-02 (-0.3785680E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2992903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
0.9129 2.0921
free energy = -0.499750088239E+03 energy without entropy= -0.499750088239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2878264E-03 (-0.4980016E-03)
number of electron 319.9999998 magnetization
augmentation part 24.2996314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.2065 0.8899 0.8899
free energy = -0.499749800413E+03 energy without entropy= -0.499749800413E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8094170E-04 (-0.9598821E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2992697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.4042 1.0179 1.0179 0.8304
free energy = -0.499749719471E+03 energy without entropy= -0.499749719471E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4200840E-05 (-0.1778700E-04)
number of electron 319.9999998 magnetization
augmentation part 24.2992773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.4031 1.1515 1.1515 0.9415 0.9415
free energy = -0.499749715271E+03 energy without entropy= -0.499749715271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5921487E-05 (-0.1232842E-05)
number of electron 319.9999998 magnetization
augmentation part 24.2992773 magnetization
free energy = -0.499749709349E+03 energy without entropy= -0.499749709349E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5491 2 -41.5491 3 -44.5132 4 -44.5132 5 -99.8876
6 -96.5014 7 -99.8876 8 -96.5014 9 -79.6476 10 -75.9784
11 -79.6476 12 -75.9784 13 -79.9795 14 -76.0282 15 -79.9795
16 -76.0282 17 -79.2151 18 -76.4750 19 -79.2151 20 -76.4750
21 -79.5878 22 -76.3619 23 -79.5878 24 -76.3619 25 -78.4249
26 -76.7745 27 -78.4249 28 -76.7745 29 -78.2255 30 -76.8767
31 -78.2255 32 -76.8767 33 -77.5846 34 -77.3064 35 -77.5846
36 -77.3064 37 -80.6089 38 -80.5368 39 -80.6089 40 -80.5368
41 -80.6236 42 -80.4554 43 -80.6236 44 -80.4554 45 -81.3657
46 -79.7333 47 -81.3657 48 -79.7333 49 -42.3795 50 -39.7239
51 -42.3795 52 -39.7239 53 -42.1382 54 -39.7278 55 -42.1382
56 -39.7278 57 -41.5916 58 -40.1994 59 -41.5916 60 -40.1994
61 -42.0225 62 -40.2187 63 -42.0225 64 -40.2187 65 -41.5162
66 -39.8776 67 -41.5162 68 -39.8776 69 -40.2396 70 -40.9731
71 -40.2396 72 -40.9731 73 -43.5303 74 -44.0491 75 -43.5303
76 -44.0491 77 -43.9616 78 -43.9012 79 -43.9616 80 -43.9012
81 -44.0585 82 -43.8905 83 -44.0585 84 -43.8905 85 -43.4305
86 -43.9497 87 -43.4305 88 -43.9497 89 -45.1114 90 -43.0703
91 -45.1114 92 -43.0703 93 -45.1802 94 -43.0861 95 -45.1802
96 -43.0861
E-fermi : -2.0898 XC(G=0): -4.1946 alpha+bet : -3.1374
Fermi energy: -2.0898256148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3120 2.00000
2 -28.2931 2.00000
3 -26.0585 2.00000
4 -26.0431 2.00000
5 -25.5771 2.00000
6 -25.4983 2.00000
7 -25.3789 2.00000
8 -25.3088 2.00000
9 -25.2835 2.00000
10 -25.0580 2.00000
11 -25.0030 2.00000
12 -24.9784 2.00000
13 -24.9435 2.00000
14 -24.8903 2.00000
15 -24.4321 2.00000
16 -24.4290 2.00000
17 -24.1936 2.00000
18 -24.1754 2.00000
19 -24.1466 2.00000
20 -24.1203 2.00000
21 -23.9149 2.00000
22 -23.8340 2.00000
23 -23.1701 2.00000
24 -23.1440 2.00000
25 -22.9499 2.00000
26 -22.9481 2.00000
27 -22.2841 2.00000
28 -22.2677 2.00000
29 -21.8920 2.00000
30 -21.8860 2.00000
31 -21.6300 2.00000
32 -21.5672 2.00000
33 -21.4709 2.00000
34 -21.3952 2.00000
35 -20.9310 2.00000
36 -20.7780 2.00000
37 -20.7262 2.00000
38 -20.5807 2.00000
39 -20.5340 2.00000
40 -20.4887 2.00000
41 -14.6426 2.00000
42 -14.2749 2.00000
43 -13.8897 2.00000
44 -13.8528 2.00000
45 -13.7183 2.00000
46 -13.5979 2.00000
47 -13.3392 2.00000
48 -13.0211 2.00000
49 -12.7721 2.00000
50 -12.7122 2.00000
51 -12.6742 2.00000
52 -12.6189 2.00000
53 -12.4589 2.00000
54 -12.4384 2.00000
55 -11.8050 2.00000
56 -11.6604 2.00000
57 -11.6106 2.00000
58 -11.5263 2.00000
59 -11.4987 2.00000
60 -11.1736 2.00000
61 -11.0768 2.00000
62 -11.0232 2.00000
63 -11.0105 2.00000
64 -10.9953 2.00000
65 -10.7167 2.00000
66 -10.6217 2.00000
67 -10.5504 2.00000
68 -10.5046 2.00000
69 -10.4240 2.00000
70 -10.3604 2.00000
71 -10.2269 2.00000
72 -10.1973 2.00000
73 -10.1549 2.00000
74 -10.1127 2.00000
75 -10.0142 2.00000
76 -9.8540 2.00000
77 -9.8533 2.00000
78 -9.8313 2.00000
79 -9.7780 2.00000
80 -9.5990 2.00000
81 -9.5691 2.00000
82 -9.5032 2.00000
83 -9.4777 2.00000
84 -9.3654 2.00000
85 -9.0030 2.00000
86 -8.9740 2.00000
87 -8.7065 2.00000
88 -8.5241 2.00000
89 -8.5056 2.00000
90 -8.3882 2.00000
91 -8.3751 2.00000
92 -8.3286 2.00000
93 -8.3114 2.00000
94 -8.2144 2.00000
95 -8.1779 2.00000
96 -8.1752 2.00000
97 -8.1055 2.00000
98 -8.0402 2.00000
99 -7.8940 2.00000
100 -7.7966 2.00000
101 -7.7873 2.00000
102 -7.7595 2.00000
103 -7.7547 2.00000
104 -7.7281 2.00000
105 -7.6894 2.00000
106 -7.6584 2.00000
107 -7.6534 2.00000
108 -7.5957 2.00000
109 -7.5612 2.00000
110 -7.5265 2.00000
111 -7.4807 2.00000
112 -7.3743 2.00000
113 -7.3674 2.00000
114 -7.3343 2.00000
115 -7.3125 2.00000
116 -7.1882 2.00000
117 -7.0629 2.00000
118 -6.9228 2.00000
119 -6.9134 2.00000
120 -6.7097 2.00000
121 -6.6617 2.00000
122 -6.6243 2.00000
123 -6.5644 2.00000
124 -6.5074 2.00000
125 -6.4123 2.00000
126 -6.2253 2.00000
127 -6.1655 2.00000
128 -6.0802 2.00000
129 -6.0415 2.00000
130 -5.9905 2.00000
131 -5.8793 2.00000
132 -5.8112 2.00000
133 -5.3263 2.00000
134 -5.2872 2.00000
135 -5.2493 2.00000
136 -5.2156 2.00000
137 -5.0994 2.00000
138 -5.0787 2.00000
139 -4.9889 2.00000
140 -4.7641 2.00000
141 -4.6919 2.00000
142 -4.6759 2.00000
143 -4.5431 2.00000
144 -4.5045 2.00000
145 -4.3741 2.00000
146 -4.3043 2.00000
147 -4.2464 2.00000
148 -4.2397 2.00000
149 -4.2016 2.00000
150 -4.1199 2.00000
151 -4.0532 2.00000
152 -4.0198 2.00000
153 -3.7312 2.00000
154 -3.6403 2.00000
155 -2.7739 2.00000
156 -2.7536 2.00000
157 -2.6804 2.00000
158 -2.5893 2.00000
159 -2.4271 2.00000
160 -2.4169 2.00000
161 -1.2362 0.00000
162 0.0399 0.00000
163 0.2536 0.00000
164 0.6734 0.00000
165 1.2363 0.00000
166 1.4781 0.00000
167 1.8996 0.00000
168 2.0272 0.00000
169 2.1377 0.00000
170 2.2180 0.00000
171 2.2573 0.00000
172 2.4587 0.00000
173 2.6146 0.00000
174 2.6387 0.00000
175 2.8299 0.00000
176 2.9772 0.00000
177 3.0222 0.00000
178 3.0766 0.00000
179 3.0924 0.00000
180 3.1997 0.00000
181 3.2261 0.00000
182 3.3310 0.00000
183 3.4628 0.00000
184 3.5348 0.00000
185 3.5755 0.00000
186 3.7986 0.00000
187 3.8106 0.00000
188 3.8144 0.00000
189 3.8854 0.00000
190 3.9530 0.00000
191 4.0233 0.00000
192 4.1162 0.00000
193 4.1772 0.00000
194 4.2303 0.00000
195 4.3392 0.00000
196 4.3606 0.00000
197 4.3612 0.00000
198 4.5632 0.00000
199 4.5884 0.00000
200 4.7436 0.00000
201 4.9102 0.00000
202 5.0847 0.00000
203 5.1487 0.00000
204 5.1585 0.00000
205 5.2417 0.00000
206 5.3080 0.00000
207 5.3133 0.00000
208 5.4144 0.00000
209 5.4446 0.00000
210 5.5052 0.00000
211 5.5176 0.00000
212 5.6035 0.00000
213 5.6221 0.00000
214 5.6583 0.00000
215 5.6651 0.00000
216 5.7043 0.00000
217 5.7937 0.00000
218 5.8082 0.00000
219 5.8791 0.00000
220 5.9336 0.00000
221 5.9583 0.00000
222 5.9857 0.00000
223 6.0481 0.00000
224 6.1549 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3051 2.00000
2 -28.2956 2.00000
3 -26.0538 2.00000
4 -26.0461 2.00000
5 -25.5622 2.00000
6 -25.5242 2.00000
7 -25.3610 2.00000
8 -25.3263 2.00000
9 -25.2348 2.00000
10 -25.1228 2.00000
11 -24.9963 2.00000
12 -24.9840 2.00000
13 -24.9354 2.00000
14 -24.9087 2.00000
15 -24.4897 2.00000
16 -24.4809 2.00000
17 -24.2424 2.00000
18 -24.2276 2.00000
19 -24.0160 2.00000
20 -23.9993 2.00000
21 -23.8975 2.00000
22 -23.8402 2.00000
23 -23.1640 2.00000
24 -23.1508 2.00000
25 -22.9501 2.00000
26 -22.9492 2.00000
27 -22.2777 2.00000
28 -22.2697 2.00000
29 -21.9168 2.00000
30 -21.9122 2.00000
31 -21.6122 2.00000
32 -21.5255 2.00000
33 -21.4846 2.00000
34 -21.4091 2.00000
35 -20.8672 2.00000
36 -20.7966 2.00000
37 -20.7016 2.00000
38 -20.6211 2.00000
39 -20.5284 2.00000
40 -20.5096 2.00000
41 -14.6170 2.00000
42 -14.4515 2.00000
43 -13.8808 2.00000
44 -13.8609 2.00000
45 -13.7145 2.00000
46 -13.6452 2.00000
47 -13.2130 2.00000
48 -13.0932 2.00000
49 -12.9350 2.00000
50 -12.9210 2.00000
51 -12.6567 2.00000
52 -12.6225 2.00000
53 -12.3774 2.00000
54 -12.3274 2.00000
55 -11.7469 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288504
Edisp (eV): -5.42378
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81432.60600 81933.85170-88532.48098 -475.28632 245.45817 542.31243
Hartree 86220.32082 86590.40857-80716.13439 -304.14081 105.52875 306.21055
E(xc) -1471.44363 -1470.68792 -1474.07691 -0.72860 0.61766 1.67545
Local ************************164888.54418 759.08918 -310.06218 -806.01858
n-local -842.02494 -835.86400 -859.28062 -2.65009 -2.45744 2.04016
augment 208.06648 208.21380 219.67185 1.18453 -2.72592 -2.56256
Kinetic 6084.20089 6075.00368 6265.05460 19.98357 -35.13936 -44.12239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84003 -6.88372 -5.97514 0.14239 -0.07024 0.03523
-------------------------------------------------------------------------------------
Total 5.77464 2.93233 -1.93877 -2.40615 1.14944 -0.42971
in kB 4.98468 2.53119 -1.67355 -2.07699 0.99220 -0.37092
external pressure = 1.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.293E+01 -.311E+01 0.151E+03 -.220E+01 0.293E+01 -.152E+03 -.753E+00 0.120E+00 0.104E+01 0.255E-03 -.161E-03 -.558E-02
0.293E+01 -.311E+01 0.151E+03 -.220E+01 0.293E+01 -.152E+03 -.753E+00 0.120E+00 0.104E+01 0.256E-03 -.161E-03 -.558E-02
-.272E+01 0.135E+01 -.284E+03 0.259E+01 -.193E+01 0.283E+03 0.148E+00 0.577E+00 0.108E+01 -.742E-05 -.235E-04 -.876E-03
-.272E+01 0.135E+01 -.284E+03 0.259E+01 -.193E+01 0.283E+03 0.148E+00 0.577E+00 0.108E+01 -.740E-05 -.235E-04 -.876E-03
-.547E+01 -.268E+01 -.300E+03 0.476E+01 0.459E+01 0.294E+03 0.670E+00 -.184E+01 0.581E+01 -.392E-03 -.139E-02 -.640E-02
-.514E+01 0.490E+01 0.989E+03 0.358E+01 -.580E+01 -.994E+03 0.136E+01 0.956E+00 0.449E+01 -.133E-02 0.529E-02 -.987E-02
-.547E+01 -.268E+01 -.300E+03 0.476E+01 0.459E+01 0.294E+03 0.670E+00 -.184E+01 0.581E+01 -.393E-03 -.139E-02 -.640E-02
-.514E+01 0.490E+01 0.989E+03 0.358E+01 -.580E+01 -.994E+03 0.136E+01 0.956E+00 0.449E+01 -.133E-02 0.528E-02 -.987E-02
-.190E+03 0.109E+03 -.207E+03 0.226E+03 -.131E+03 0.198E+03 -.361E+02 0.220E+02 0.885E+01 0.106E-02 0.849E-03 -.699E-02
0.216E+03 -.104E+03 0.123E+04 -.252E+03 0.124E+03 -.125E+04 0.366E+02 -.201E+02 0.270E+02 -.110E-02 -.281E-02 -.649E-02
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0.216E+03 -.104E+03 0.123E+04 -.252E+03 0.124E+03 -.125E+04 0.366E+02 -.201E+02 0.270E+02 -.110E-02 -.281E-02 -.649E-02
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0.825E+02 0.734E+02 0.440E+03 -.913E+02 -.832E+02 -.409E+03 0.884E+01 0.977E+01 -.318E+02 0.133E-02 -.240E-02 -.111E-01
0.170E+03 0.146E+03 -.202E+03 -.204E+03 -.172E+03 0.191E+03 0.339E+02 0.262E+02 0.116E+02 0.157E-02 -.378E-03 -.710E-02
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0.476E+01 -.900E+01 0.168E+03 -.260E+02 -.601E+01 -.195E+03 0.213E+02 0.150E+02 0.270E+02 -.494E-02 -.280E-03 -.115E-01
0.168E+02 0.142E+02 0.651E+03 -.162E+02 -.145E+02 -.620E+03 -.591E+00 0.279E+00 -.314E+02 0.429E-02 -.304E-02 -.152E-01
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0.525E+02 -.490E+02 0.779E+03 -.789E+02 0.601E+02 -.772E+03 0.264E+02 -.109E+02 -.750E+01 0.169E-03 0.245E-03 -.966E-02
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0.167E+01 0.343E+00 -.765E+03 0.158E+02 0.288E+01 0.792E+03 -.174E+02 -.332E+01 -.268E+02 -.506E-03 0.203E-02 -.273E-02
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-.494E+02 -.143E+02 -.113E+04 0.858E+02 0.876E+01 0.111E+04 -.365E+02 0.563E+01 0.208E+02 -.315E-03 -.330E-03 0.123E-02
0.563E+01 -.966E+01 -.401E+03 -.396E+01 0.247E+02 0.426E+03 -.176E+01 -.151E+02 -.249E+02 -.425E-03 0.137E-02 -.744E-02
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0.563E+01 -.966E+01 -.401E+03 -.396E+01 0.247E+02 0.426E+03 -.176E+01 -.151E+02 -.249E+02 -.425E-03 0.137E-02 -.744E-02
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0.223E+02 -.109E+02 0.174E+03 -.259E+02 0.143E+02 -.179E+03 0.366E+01 -.336E+01 0.423E+01 0.272E-03 -.146E-03 -.163E-02
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0.223E+02 -.109E+02 0.174E+03 -.259E+02 0.143E+02 -.179E+03 0.366E+01 -.336E+01 0.423E+01 0.272E-03 -.146E-03 -.163E-02
0.531E+02 0.233E+02 0.900E+02 -.587E+02 -.244E+02 -.955E+02 0.558E+01 0.118E+01 0.553E+01 0.390E-03 0.320E-03 -.261E-02
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0.531E+02 0.233E+02 0.900E+02 -.587E+02 -.244E+02 -.955E+02 0.558E+01 0.118E+01 0.553E+01 0.390E-03 0.320E-03 -.261E-02
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0.101E+02 -.619E+02 -.846E+01 -.113E+02 0.694E+02 0.110E+02 0.120E+01 -.770E+01 -.251E+01 -.422E-03 -.510E-04 -.308E-02
-.107E+02 0.307E+02 0.196E+03 0.117E+02 -.369E+02 -.200E+03 -.956E+00 0.612E+01 0.462E+01 -.715E-04 -.272E-03 -.186E-02
0.101E+02 -.619E+02 -.846E+01 -.113E+02 0.694E+02 0.110E+02 0.120E+01 -.770E+01 -.251E+01 -.422E-03 -.508E-04 -.308E-02
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-.725E+02 -.126E+02 0.645E+02 0.802E+02 0.132E+02 -.667E+02 -.770E+01 -.659E+00 0.226E+01 -.140E-03 0.639E-04 -.297E-02
0.357E+01 -.721E+01 0.156E+03 -.696E+01 0.772E+01 -.160E+03 0.352E+01 -.569E+00 0.459E+01 -.311E-03 0.957E-04 -.264E-02
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0.357E+01 -.721E+01 0.156E+03 -.696E+01 0.772E+01 -.160E+03 0.352E+01 -.569E+00 0.459E+01 -.311E-03 0.954E-04 -.264E-02
0.279E+02 0.270E+02 0.784E+02 -.301E+02 -.313E+02 -.823E+02 0.212E+01 0.429E+01 0.381E+01 -.264E-03 -.119E-03 -.269E-02
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0.279E+02 0.270E+02 0.784E+02 -.301E+02 -.313E+02 -.823E+02 0.212E+01 0.429E+01 0.381E+01 -.264E-03 -.119E-03 -.269E-02
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0.737E+00 -.195E+02 -.447E+02 -.170E+01 0.237E+02 0.391E+02 0.974E+00 -.416E+01 0.561E+01 0.118E-04 0.732E-04 -.879E-03
0.204E+02 0.603E+02 -.142E+03 -.210E+02 -.675E+02 0.139E+03 0.585E+00 0.705E+01 0.302E+01 0.459E-04 0.213E-04 -.301E-03
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0.487E+02 0.173E+02 -.106E+03 -.550E+02 -.216E+02 0.105E+03 0.618E+01 0.426E+01 0.135E+01 -.289E-04 0.589E-04 -.641E-03
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0.298E+02 0.472E+02 -.247E+03 -.329E+02 -.522E+02 0.253E+03 0.303E+01 0.513E+01 -.592E+01 -.238E-04 0.413E-04 0.548E-03
-.336E+02 0.198E+02 -.438E+01 0.398E+02 -.223E+02 0.172E+00 -.627E+01 0.249E+01 0.418E+01 -.628E-04 -.169E-04 -.161E-02
-----------------------------------------------------------------------------------------------
-.358E+02 0.176E+02 0.182E+03 -.234E-12 0.835E-12 -.919E-12 0.358E+02 -.176E+02 -.181E+03 -.173E-01 -.395E-02 -.441E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07338 9.74416 15.15825 -0.007282 -0.049380 0.002903
3.46815 4.79387 15.15825 -0.007282 -0.049380 0.002903
6.83287 9.17157 21.20397 -0.002189 -0.008411 0.006701
3.22763 4.22127 21.20397 -0.002189 -0.008411 0.006701
3.19049 8.20487 19.00833 -0.033901 0.065033 0.001262
4.05242 1.32035 12.86593 -0.184936 0.062901 -0.003722
6.79573 3.25458 19.00833 -0.033901 0.065033 0.001262
0.44718 6.27065 12.86593 -0.184936 0.062901 -0.003722
0.84460 2.48012 18.83604 -0.027340 0.035545 0.014108
6.54044 6.98586 12.24317 -0.000450 -0.011850 0.019701
4.44984 7.43041 18.83604 -0.027340 0.035545 0.014108
2.93520 2.03557 12.24317 -0.000450 -0.011850 0.019701
3.18623 8.68925 20.50911 0.020684 0.001224 -0.014081
4.32970 0.02390 12.25041 0.066615 -0.118275 -0.130037
6.79146 3.73895 20.50911 0.020684 0.001224 -0.014081
0.72447 4.97420 12.25041 0.066615 -0.118275 -0.130037
3.12214 9.40437 18.20161 -0.000538 -0.067916 0.041654
3.67224 1.02565 14.35012 -0.023327 -0.032295 -0.069025
6.72738 4.45407 18.20161 -0.000538 -0.067916 0.041654
0.06700 5.97594 14.35012 -0.023327 -0.032295 -0.069025
2.03210 7.29357 18.82896 0.076739 0.064698 0.035446
5.26608 2.20090 12.89427 0.120592 0.041229 0.018461
5.63733 2.34327 18.82896 0.076739 0.064698 0.035446
1.66084 7.15119 12.89427 0.120592 0.041229 0.018461
1.10840 0.60067 16.67910 -0.017790 -0.049405 0.033925
5.70277 8.64997 14.02581 -0.031683 0.034338 0.042662
4.71363 5.55097 16.67910 -0.017790 -0.049405 0.033925
2.09754 3.69968 14.02581 -0.031683 0.034338 0.042662
1.76076 4.99106 16.40006 -0.044453 0.083396 -0.017974
4.96562 4.66692 13.86849 0.019576 0.080140 0.036701
5.36600 0.04076 16.40006 -0.044453 0.083396 -0.017974
1.36038 9.61722 13.86849 0.019576 0.080140 0.036701
0.60321 7.84651 15.99554 0.077657 0.092339 0.077904
6.88048 1.95463 14.82123 -0.080085 -0.010765 -0.117376
4.20845 2.89622 15.99554 0.077657 0.092339 0.077904
3.27525 6.90492 14.82123 -0.080085 -0.010765 -0.117376
1.17445 0.61477 20.69560 0.045563 -0.049303 -0.031533
1.10214 7.84319 21.95391 -0.068682 0.082200 0.093214
4.77968 5.56506 20.69560 0.045563 -0.049303 -0.031533
4.70737 2.89290 21.95391 -0.068682 0.082200 0.093214
1.64196 5.52267 20.65848 0.053132 -0.106986 0.163881
1.72150 2.96774 21.98052 0.040861 0.016158 0.013093
5.24720 0.57238 20.65848 0.053132 -0.106986 0.163881
5.32674 7.91803 21.98052 0.040861 0.016158 0.013093
3.13918 5.23618 23.10162 -0.080823 0.082807 0.012441
3.25560 3.43566 19.35754 -0.089488 0.002128 -0.006214
6.74441 0.28588 23.10162 -0.080823 0.082807 0.012441
6.86083 8.38595 19.35754 -0.089488 0.002128 -0.006214
1.04367 1.49077 17.06380 0.004708 -0.007526 -0.046464
6.08665 7.98085 13.36082 -0.000998 -0.049898 0.001578
4.64890 6.44107 17.06380 0.004708 -0.007526 -0.046464
2.48142 3.03055 13.36082 -0.000998 -0.049898 0.001578
1.85622 0.14772 17.11899 -0.011398 0.017835 0.008201
5.13703 9.18422 13.36691 0.009393 -0.011345 -0.000900
5.46145 5.09802 17.11899 -0.011398 0.017835 0.008201
1.53179 4.23393 13.36691 0.009393 -0.011345 -0.000900
1.05793 4.86288 15.71413 0.035777 0.148110 0.026247
5.82695 5.14843 14.00544 -0.046407 -0.045641 0.008486
4.66316 9.81317 15.71413 0.035777 0.148110 0.026247
2.22172 0.19813 14.00544 -0.046407 -0.045641 0.008486
1.60826 5.91586 16.68803 0.012360 -0.121400 0.006808
5.10585 3.87824 13.28451 0.030777 -0.036097 -0.012794
5.21349 0.96556 16.68803 0.012360 -0.121400 0.006808
1.50062 8.82853 13.28451 0.030777 -0.036097 -0.012794
1.54287 7.92129 15.71454 0.000980 0.006620 0.026186
6.25285 2.05928 13.99969 0.108525 -0.064817 0.096340
5.14810 2.97099 15.71454 0.000980 0.006620 0.026186
2.64761 7.00957 13.99969 0.108525 -0.064817 0.096340
0.27690 7.12168 15.33785 -0.060115 -0.036654 -0.050659
0.50652 2.39858 14.54825 0.033254 0.024440 0.022649
3.88214 2.17139 15.33785 -0.060115 -0.036654 -0.050659
4.11175 7.34888 14.54825 0.033254 0.024440 0.022649
1.04287 1.20780 19.88762 -0.003727 -0.031024 0.046022
1.03457 6.93814 21.55319 -0.009004 -0.083531 -0.012643
4.64811 6.15810 19.88762 -0.003727 -0.031024 0.046022
4.63980 1.98784 21.55319 -0.009004 -0.083531 -0.012643
1.97891 0.05585 20.50762 -0.006381 0.026595 -0.018834
1.95322 8.15322 21.53137 0.044715 0.059608 -0.051571
5.58414 5.00614 20.50762 -0.006381 0.026595 -0.018834
5.55845 3.20292 21.53137 0.044715 0.059608 -0.051571
0.84071 4.96792 20.47038 -0.112186 -0.022903 -0.059718
0.86563 3.24046 21.54882 -0.009692 0.026594 -0.032720
4.44594 0.01763 20.47038 -0.112186 -0.022903 -0.059718
4.47087 8.19076 21.54882 -0.009692 0.026594 -0.032720
1.81010 6.10337 19.84607 0.007597 0.069745 -0.167909
1.74560 2.00938 21.73125 -0.000191 -0.010563 -0.009361
5.41533 1.15308 19.84607 0.007597 0.069745 -0.167909
5.35083 6.95968 21.73125 -0.000191 -0.010563 -0.009361
2.59624 6.05102 23.10002 0.073459 -0.138015 0.014344
2.42085 3.21285 18.87526 0.087412 0.008742 0.026711
6.20148 1.10073 23.10002 0.073459 -0.138015 0.014344
6.02608 8.16314 18.87526 0.087412 0.008742 0.026711
6.37077 9.60920 23.79215 0.008249 0.040879 -0.040128
0.42657 8.07068 18.83575 -0.025558 -0.009304 -0.003965
2.76554 4.65891 23.79215 0.008249 0.040879 -0.040128
4.03181 3.12039 18.83575 -0.025558 -0.009304 -0.003965
-----------------------------------------------------------------------------------
total drift: -0.001432 -0.003983 0.003954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1734926733 eV
energy without entropy= -505.1734926733 energy(sigma->0) = -505.17349267
d Force = 0.1000730E-01[ 0.842E-02, 0.116E-01] d Energy = 0.9937650E-02 0.696E-04
d Force =-0.1279153E+02[-0.126E+02,-0.129E+02] d Ewald =-0.1279081E+02-0.718E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5892282E-01 (-0.3776701E+01)
number of electron 319.9999999 magnetization
augmentation part 24.2967213 magnetization
free energy = -0.499690792449E+03 energy without entropy= -0.499690792449E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6889278E-01 (-0.7778372E-01)
number of electron 319.9999999 magnetization
augmentation part 24.3030544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
0.8614
free energy = -0.499759685232E+03 energy without entropy= -0.499759685232E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5232207E-02 (-0.1517275E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3000885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
0.9163 2.0437
free energy = -0.499754453025E+03 energy without entropy= -0.499754453025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1376445E-02 (-0.1916198E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2992296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
2.1809 0.9048 0.9048
free energy = -0.499753076580E+03 energy without entropy= -0.499753076580E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2922515E-03 (-0.3758515E-03)
number of electron 319.9999999 magnetization
augmentation part 24.2990572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.3949 1.0258 1.0258 0.8334
free energy = -0.499752784328E+03 energy without entropy= -0.499752784328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1096607E-04 (-0.6514646E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2992299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
2.3995 1.1572 1.1572 0.9422 0.9422
free energy = -0.499752773362E+03 energy without entropy= -0.499752773362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2543610E-04 (-0.4403464E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2992648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
2.5899 1.9967 1.0144 1.0144 1.0142 0.8326
free energy = -0.499752747926E+03 energy without entropy= -0.499752747926E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1212401E-04 (-0.2832587E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2992673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
2.6309 1.9294 1.0558 1.0558 0.9879 1.0450 1.0450
free energy = -0.499752735802E+03 energy without entropy= -0.499752735802E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1000008E-05 (-0.1300541E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2992673 magnetization
free energy = -0.499752734802E+03 energy without entropy= -0.499752734802E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5591 2 -41.5591 3 -44.4984 4 -44.4984 5 -99.8512
6 -96.5522 7 -99.8512 8 -96.5522 9 -79.5907 10 -76.0450
11 -79.5907 12 -76.0450 13 -79.9299 14 -76.0770 15 -79.9299
16 -76.0770 17 -79.2104 18 -76.5183 19 -79.2104 20 -76.5183
21 -79.5482 22 -76.4131 23 -79.5482 24 -76.4131 25 -78.4258
26 -76.7901 27 -78.4258 28 -76.7901 29 -78.1433 30 -76.9218
31 -78.1433 32 -76.9218 33 -77.5989 34 -77.3351 35 -77.5989
36 -77.3351 37 -80.5896 38 -80.4926 39 -80.5896 40 -80.4926
41 -80.6061 42 -80.4012 43 -80.6061 44 -80.4012 45 -81.3334
46 -79.7012 47 -81.3334 48 -79.7012 49 -42.3482 50 -39.7785
51 -42.3482 52 -39.7785 53 -42.1244 54 -39.7540 55 -42.1244
56 -39.7540 57 -41.4174 58 -40.2548 59 -41.4174 60 -40.2548
61 -41.9511 62 -40.2621 63 -41.9511 64 -40.2621 65 -41.5523
66 -39.9315 67 -41.5523 68 -39.9315 69 -40.2688 70 -40.9725
71 -40.2688 72 -40.9725 73 -43.4996 74 -44.0119 75 -43.4996
76 -44.0119 77 -43.9552 78 -43.8633 79 -43.9552 80 -43.8633
81 -44.0682 82 -43.8445 83 -44.0682 84 -43.8445 85 -43.4317
86 -43.8932 87 -43.4317 88 -43.8932 89 -45.0914 90 -43.0440
91 -45.0914 92 -43.0440 93 -45.1574 94 -43.0257 95 -45.1574
96 -43.0257
E-fermi : -2.1842 XC(G=0): -4.1927 alpha+bet : -3.1374
Fermi energy: -2.1841690710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2723 2.00000
2 -28.2533 2.00000
3 -26.0365 2.00000
4 -26.0215 2.00000
5 -25.5556 2.00000
6 -25.4830 2.00000
7 -25.3580 2.00000
8 -25.2882 2.00000
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10 -25.0605 2.00000
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19 -24.1232 2.00000
20 -24.0981 2.00000
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24 -23.1279 2.00000
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27 -22.3006 2.00000
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31 -21.6711 2.00000
32 -21.6092 2.00000
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35 -20.9956 2.00000
36 -20.8388 2.00000
37 -20.7857 2.00000
38 -20.6406 2.00000
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40 -20.5164 2.00000
41 -14.6069 2.00000
42 -14.2372 2.00000
43 -13.8667 2.00000
44 -13.8292 2.00000
45 -13.6976 2.00000
46 -13.5768 2.00000
47 -13.3190 2.00000
48 -12.9930 2.00000
49 -12.7319 2.00000
50 -12.6877 2.00000
51 -12.6323 2.00000
52 -12.5762 2.00000
53 -12.4232 2.00000
54 -12.4053 2.00000
55 -11.7594 2.00000
56 -11.6303 2.00000
57 -11.5700 2.00000
58 -11.5055 2.00000
59 -11.4817 2.00000
60 -11.2080 2.00000
61 -11.0556 2.00000
62 -11.0418 2.00000
63 -10.9812 2.00000
64 -10.9574 2.00000
65 -10.6867 2.00000
66 -10.5455 2.00000
67 -10.5281 2.00000
68 -10.4196 2.00000
69 -10.3894 2.00000
70 -10.3203 2.00000
71 -10.2142 2.00000
72 -10.1840 2.00000
73 -10.1359 2.00000
74 -10.0942 2.00000
75 -9.9762 2.00000
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78 -9.8168 2.00000
79 -9.8163 2.00000
80 -9.5644 2.00000
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88 -8.5511 2.00000
89 -8.5102 2.00000
90 -8.4034 2.00000
91 -8.3841 2.00000
92 -8.3064 2.00000
93 -8.2775 2.00000
94 -8.2192 2.00000
95 -8.1442 2.00000
96 -8.1436 2.00000
97 -8.0668 2.00000
98 -8.0099 2.00000
99 -7.8642 2.00000
100 -7.7643 2.00000
101 -7.7580 2.00000
102 -7.7272 2.00000
103 -7.7228 2.00000
104 -7.7195 2.00000
105 -7.7014 2.00000
106 -7.6358 2.00000
107 -7.6146 2.00000
108 -7.5659 2.00000
109 -7.5331 2.00000
110 -7.5192 2.00000
111 -7.4950 2.00000
112 -7.3300 2.00000
113 -7.3299 2.00000
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115 -7.2734 2.00000
116 -7.2057 2.00000
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122 -6.6416 2.00000
123 -6.5338 2.00000
124 -6.4812 2.00000
125 -6.4357 2.00000
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128 -6.0360 2.00000
129 -6.0231 2.00000
130 -5.9664 2.00000
131 -5.8516 2.00000
132 -5.7768 2.00000
133 -5.3172 2.00000
134 -5.2847 2.00000
135 -5.2747 2.00000
136 -5.2048 2.00000
137 -5.1004 2.00000
138 -5.0566 2.00000
139 -5.0110 2.00000
140 -4.7942 2.00000
141 -4.7347 2.00000
142 -4.7024 2.00000
143 -4.5761 2.00000
144 -4.5372 2.00000
145 -4.4160 2.00000
146 -4.3340 2.00000
147 -4.2924 2.00000
148 -4.2819 2.00000
149 -4.2523 2.00000
150 -4.1664 2.00000
151 -4.0848 2.00000
152 -4.0483 2.00000
153 -3.7670 2.00000
154 -3.6751 2.00000
155 -2.8190 2.00000
156 -2.8016 2.00000
157 -2.7372 2.00000
158 -2.6502 2.00000
159 -2.4785 2.00000
160 -2.4709 2.00000
161 -1.1929 0.00000
162 0.0855 0.00000
163 0.2903 0.00000
164 0.7189 0.00000
165 1.2823 0.00000
166 1.5178 0.00000
167 1.9365 0.00000
168 2.0815 0.00000
169 2.1767 0.00000
170 2.2397 0.00000
171 2.2993 0.00000
172 2.5003 0.00000
173 2.6579 0.00000
174 2.6757 0.00000
175 2.8647 0.00000
176 2.9903 0.00000
177 3.0329 0.00000
178 3.0864 0.00000
179 3.1360 0.00000
180 3.2105 0.00000
181 3.2842 0.00000
182 3.3580 0.00000
183 3.4972 0.00000
184 3.5699 0.00000
185 3.6136 0.00000
186 3.8222 0.00000
187 3.8435 0.00000
188 3.8616 0.00000
189 3.9102 0.00000
190 3.9976 0.00000
191 4.0303 0.00000
192 4.1075 0.00000
193 4.2018 0.00000
194 4.2361 0.00000
195 4.3759 0.00000
196 4.3940 0.00000
197 4.3963 0.00000
198 4.5789 0.00000
199 4.6398 0.00000
200 4.7873 0.00000
201 4.9281 0.00000
202 5.0944 0.00000
203 5.1433 0.00000
204 5.1810 0.00000
205 5.2646 0.00000
206 5.3159 0.00000
207 5.3500 0.00000
208 5.4240 0.00000
209 5.4777 0.00000
210 5.5075 0.00000
211 5.5174 0.00000
212 5.6035 0.00000
213 5.6274 0.00000
214 5.6346 0.00000
215 5.6825 0.00000
216 5.7028 0.00000
217 5.8107 0.00000
218 5.8276 0.00000
219 5.8833 0.00000
220 5.9664 0.00000
221 5.9996 0.00000
222 6.0137 0.00000
223 6.0379 0.00000
224 6.1845 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2654 2.00000
2 -28.2559 2.00000
3 -26.0320 2.00000
4 -26.0244 2.00000
5 -25.5413 2.00000
6 -25.5059 2.00000
7 -25.3410 2.00000
8 -25.3061 2.00000
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10 -25.0924 2.00000
11 -25.0538 2.00000
12 -25.0416 2.00000
13 -24.9040 2.00000
14 -24.8762 2.00000
15 -24.4437 2.00000
16 -24.4381 2.00000
17 -24.2244 2.00000
18 -24.2089 2.00000
19 -23.9714 2.00000
20 -23.9515 2.00000
21 -23.8509 2.00000
22 -23.7905 2.00000
23 -23.1466 2.00000
24 -23.1342 2.00000
25 -22.8605 2.00000
26 -22.8574 2.00000
27 -22.2932 2.00000
28 -22.2831 2.00000
29 -21.9422 2.00000
30 -21.9372 2.00000
31 -21.6536 2.00000
32 -21.5663 2.00000
33 -21.5254 2.00000
34 -21.4486 2.00000
35 -20.9299 2.00000
36 -20.8580 2.00000
37 -20.7608 2.00000
38 -20.6810 2.00000
39 -20.5590 2.00000
40 -20.5375 2.00000
41 -14.5804 2.00000
42 -14.4142 2.00000
43 -13.8573 2.00000
44 -13.8373 2.00000
45 -13.6905 2.00000
46 -13.6224 2.00000
47 -13.1928 2.00000
48 -13.0545 2.00000
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50 -12.8851 2.00000
51 -12.6245 2.00000
52 -12.5876 2.00000
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54 -12.2898 2.00000
55 -11.7072 2.00000
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60 -11.1839 2.00000
61 -11.1075 2.00000
62 -11.0402 2.00000
63 -10.9901 2.00000
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90 -8.4474 2.00000
91 -8.3885 2.00000
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93 -8.1633 2.00000
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95 -8.1190 2.00000
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98 -8.0037 2.00000
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164 0.8558 0.00000
165 0.9923 0.00000
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168 1.9281 0.00000
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172 2.5650 0.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288408
Edisp (eV): -5.42968
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81446.47025 81965.99015-88553.77235 -483.30040 236.13280 558.40547
Hartree 86239.26649 86620.22907-80738.39864 -311.79808 101.92060 313.68174
E(xc) -1471.47190 -1470.69053 -1474.07377 -0.73452 0.57819 1.72003
Local ************************164932.85390 775.50079 -298.42394 -828.33584
n-local -842.01640 -835.80425 -859.46571 -2.65463 -2.46878 2.22945
augment 208.16414 208.19468 219.59109 1.13939 -2.67059 -2.62121
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84016 -6.90321 -5.97066 0.14100 -0.06258 0.03827
-------------------------------------------------------------------------------------
Total 6.34357 2.78989 -2.18206 -2.29662 0.85198 -0.33271
in kB 5.47578 2.40824 -1.88356 -1.98245 0.73543 -0.28720
external pressure = 2.00 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.401E+02 0.166E+02 0.185E+03 -.497E-12 -.757E-12 0.236E-11 0.401E+02 -.166E+02 -.185E+03 -.607E-02 0.155E-01 -.483E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06982 9.74908 15.15977 -0.027678 -0.084588 0.040093
3.46459 4.79878 15.15977 -0.027678 -0.084588 0.040093
6.83704 9.17390 21.20391 -0.043055 -0.030175 0.013562
3.23181 4.22361 21.20391 -0.043055 -0.030175 0.013562
3.19067 8.21020 19.00910 0.060862 -0.088038 0.108832
4.05806 1.31004 12.86668 -0.143158 -0.061832 0.108484
6.79590 3.25990 19.00910 0.060862 -0.088038 0.108832
0.45282 6.26034 12.86668 -0.143158 -0.061832 0.108484
0.84685 2.48592 18.83763 -0.034356 0.106975 0.010412
6.54170 6.96652 12.24794 -0.083153 0.019440 -0.028817
4.45209 7.43621 18.83763 -0.034356 0.106975 0.010412
2.93646 2.01622 12.24794 -0.083153 0.019440 -0.028817
3.18457 8.68722 20.51421 0.018706 0.043866 -0.101672
4.34055 0.01273 12.25397 0.051435 -0.072761 -0.152931
6.78981 3.73693 20.51421 0.018706 0.043866 -0.101672
0.73532 4.96303 12.25397 0.051435 -0.072761 -0.152931
3.11814 9.40909 18.20352 0.001783 -0.032808 0.049673
3.68429 1.01282 14.35596 -0.065551 -0.019229 -0.122718
6.72338 4.45880 18.20352 0.001783 -0.032808 0.049673
0.07905 5.96311 14.35596 -0.065551 -0.019229 -0.122718
2.04007 7.29086 18.82981 -0.020190 0.089802 -0.005108
5.26372 2.19715 12.89605 0.187800 0.079421 0.004059
5.64531 2.34057 18.82981 -0.020190 0.089802 -0.005108
1.65848 7.14745 12.89605 0.187800 0.079421 0.004059
1.09184 0.59685 16.69445 0.005491 0.022090 0.074206
5.71339 8.64422 14.02192 -0.025082 -0.002790 0.067412
4.69708 5.54715 16.69445 0.005491 0.022090 0.074206
2.10816 3.69393 14.02192 -0.025082 -0.002790 0.067412
1.73900 4.99401 16.37754 -0.100403 0.159509 -0.086940
4.96626 4.66504 13.87580 0.002782 0.043863 0.008690
5.34423 0.04371 16.37754 -0.100403 0.159509 -0.086940
1.36103 9.61534 13.87580 0.002782 0.043863 0.008690
0.59897 7.84665 16.00072 -0.009734 0.056252 0.048030
6.88685 1.95782 14.82354 -0.030016 0.037445 -0.174621
4.20420 2.89635 16.00072 -0.009734 0.056252 0.048030
3.28162 6.90811 14.82354 -0.030016 0.037445 -0.174621
1.17415 0.61848 20.69580 -0.007513 -0.037621 -0.021809
1.10432 7.84113 21.95582 -0.134607 0.119677 0.113981
4.77939 5.56878 20.69580 -0.007513 -0.037621 -0.021809
4.70956 2.89084 21.95582 -0.134607 0.119677 0.113981
1.64044 5.52803 20.66081 0.132514 -0.139499 0.226063
1.71959 2.96531 21.98048 0.095424 0.022677 0.015032
5.24567 0.57773 20.66081 0.132514 -0.139499 0.226063
5.32482 7.91561 21.98048 0.095424 0.022677 0.015032
3.13889 5.23626 23.10252 -0.033088 0.043385 -0.017717
3.25603 3.44040 19.35430 0.082453 -0.016748 -0.024092
6.74412 0.28596 23.10252 -0.033088 0.043385 -0.017717
6.86127 8.39070 19.35430 0.082453 -0.016748 -0.024092
1.04932 1.50290 17.04896 0.005702 -0.101110 -0.079793
6.09485 7.97050 13.36291 0.011161 -0.048425 -0.001610
4.65455 6.45320 17.04896 0.005702 -0.101110 -0.079793
2.48962 3.02021 13.36291 0.011161 -0.048425 -0.001610
1.84926 0.15076 17.12709 -0.041066 0.033884 -0.009851
5.14679 9.17224 13.35979 -0.006373 0.022316 -0.011328
5.45449 5.10105 17.12709 -0.041066 0.033884 -0.009851
1.54156 4.22194 13.35979 -0.006373 0.022316 -0.011328
1.04494 4.91375 15.66704 0.115731 0.169450 0.120618
5.82830 5.14324 14.01400 -0.018237 -0.048234 -0.001679
4.65018 9.86404 15.66704 0.115731 0.169450 0.120618
2.22307 0.19295 14.01400 -0.018237 -0.048234 -0.001679
1.60605 5.91444 16.69332 0.021509 -0.207641 -0.008624
5.10091 3.87742 13.28784 0.042247 0.000816 0.017122
5.21129 0.96415 16.69332 0.021509 -0.207641 -0.008624
1.49568 8.82772 13.28784 0.042247 0.000816 0.017122
1.53656 7.92228 15.71938 0.076322 0.022559 0.019663
6.25694 2.06305 14.00527 0.125878 -0.068751 0.107093
5.14179 2.97199 15.71938 0.076322 0.022559 0.019663
2.65170 7.01335 14.00527 0.125878 -0.068751 0.107093
0.27536 7.12015 15.34321 -0.051796 0.000524 -0.017585
0.51303 2.40396 14.54700 -0.035357 -0.009315 0.052085
3.88059 2.16986 15.34321 -0.051796 0.000524 -0.017585
4.11826 7.35425 14.54700 -0.035357 -0.009315 0.052085
1.04204 1.20942 19.88609 0.003275 -0.027026 0.042072
1.03271 6.93877 21.55127 -0.006094 -0.111357 -0.015547
4.64727 6.15971 19.88609 0.003275 -0.027026 0.042072
4.63794 1.98848 21.55127 -0.006094 -0.111357 -0.015547
1.97560 0.05678 20.51123 0.053448 0.006043 -0.039364
1.95232 8.15153 21.52953 0.095416 0.068712 -0.061544
5.58083 5.00708 20.51123 0.053448 0.006043 -0.039364
5.55756 3.20123 21.52953 0.095416 0.068712 -0.061544
0.84532 4.97002 20.47087 -0.201166 -0.077055 -0.065456
0.86434 3.23826 21.54955 -0.037754 0.049448 -0.044657
4.45056 0.01972 20.47087 -0.201166 -0.077055 -0.065456
4.46957 8.18855 21.54955 -0.037754 0.049448 -0.044657
1.81186 6.10210 19.84735 0.024339 0.122317 -0.216777
1.74289 2.00776 21.72669 0.008159 -0.004730 0.000424
5.41710 1.15181 19.84735 0.024339 0.122317 -0.216777
5.34812 6.95806 21.72669 0.008159 -0.004730 0.000424
2.58981 6.04532 23.10492 0.041073 -0.080529 0.007078
2.41981 3.21377 18.87839 0.040230 -0.012596 -0.006308
6.19505 1.09502 23.10492 0.041073 -0.080529 0.007078
6.02504 8.16406 18.87839 0.040230 -0.012596 -0.006308
6.37376 9.60163 23.78712 -0.008623 0.015425 -0.005225
0.42850 8.07443 18.82941 -0.139690 0.026964 0.067090
2.76853 4.65133 23.78712 -0.008623 0.015425 -0.005225
4.03373 3.12413 18.82941 -0.139690 0.026964 0.067090
-----------------------------------------------------------------------------------
total drift: -0.002004 0.003914 -0.006844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1824101216 eV
energy without entropy= -505.1824101216 energy(sigma->0) = -505.18241012
d Force = 0.8635523E-02[ 0.432E-03, 0.168E-01] d Energy = 0.8917448E-02-0.282E-03
d Force =-0.2471891E+02[-0.242E+02,-0.253E+02] d Ewald =-0.2471144E+02-0.746E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9059915E-03 (-0.6829822E+00)
number of electron 320.0000003 magnetization
augmentation part 24.2960574 magnetization
free energy = -0.499751829810E+03 energy without entropy= -0.499751829810E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1228020E-01 (-0.1431259E-01)
number of electron 320.0000003 magnetization
augmentation part 24.2981736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
0.8528
free energy = -0.499764110011E+03 energy without entropy= -0.499764110011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.8336039E-03 (-0.3086693E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2976353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
1.0007 1.8557
free energy = -0.499763276408E+03 energy without entropy= -0.499763276408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2726827E-03 (-0.3486652E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2976608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.1406 0.9014 0.9014
free energy = -0.499763003725E+03 energy without entropy= -0.499763003725E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5067782E-04 (-0.6676332E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2974019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
2.4571 1.0082 1.0082 0.8628
free energy = -0.499762953047E+03 energy without entropy= -0.499762953047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1404915E-06 (-0.1350808E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2975442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.4716 1.3346 1.0337 0.9610 0.9610
free energy = -0.499762953188E+03 energy without entropy= -0.499762953188E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3456691E-05 (-0.1094742E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2975442 magnetization
free energy = -0.499762949731E+03 energy without entropy= -0.499762949731E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.5729 7 -99.8449 8 -96.5729 9 -79.5833 10 -76.0726
11 -79.5833 12 -76.0726 13 -79.9295 14 -76.0915 15 -79.9295
16 -76.0915 17 -79.2015 18 -76.5588 19 -79.2015 20 -76.5588
21 -79.5439 22 -76.4095 23 -79.5439 24 -76.4095 25 -78.4370
26 -76.7951 27 -78.4370 28 -76.7951 29 -78.1229 30 -76.9397
31 -78.1229 32 -76.9397 33 -77.6130 34 -77.3520 35 -77.6130
36 -77.3520 37 -80.5893 38 -80.4704 39 -80.5893 40 -80.4704
41 -80.5938 42 -80.3823 43 -80.5938 44 -80.3823 45 -81.3199
46 -79.6993 47 -81.3199 48 -79.6993 49 -42.3598 50 -39.7922
51 -42.3598 52 -39.7922 53 -42.1346 54 -39.7579 55 -42.1346
56 -39.7579 57 -41.3791 58 -40.2889 59 -41.3791 60 -40.2889
61 -41.9670 62 -40.2700 63 -41.9670 64 -40.2700 65 -41.5642
66 -39.9760 67 -41.5642 68 -39.9760 69 -40.2862 70 -40.9852
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81 -44.0425 82 -43.8174 83 -44.0425 84 -43.8174 85 -43.3862
86 -43.8714 87 -43.3862 88 -43.8714 89 -45.0989 90 -43.0419
91 -45.0989 92 -43.0419 93 -45.1457 94 -43.0352 95 -45.1457
96 -43.0352
E-fermi : -2.1828 XC(G=0): -4.1943 alpha+bet : -3.1374
Fermi energy: -2.1827899680
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288398
Edisp (eV): -5.43209
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81447.24475 81967.30610-88553.38073 -489.71724 233.61370 565.12064
Hartree 86239.45999 86622.11699-80738.95741 -315.46384 100.73209 316.92266
E(xc) -1471.45959 -1470.67574 -1474.04364 -0.73814 0.56630 1.73685
Local ************************164933.58935 785.28435 -294.90052 -837.63025
n-local -841.95582 -835.85464 -859.38547 -2.68425 -2.49821 2.22938
augment 208.17479 208.18692 219.55404 1.13107 -2.66412 -2.65077
Kinetic 6085.99457 6074.74516 6263.65262 19.36809 -33.98071 -45.93218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84118 -6.90871 -5.96585 0.14086 -0.06093 0.03964
-------------------------------------------------------------------------------------
Total 6.39934 2.47249 -2.19844 -2.67910 0.80759 -0.16402
in kB 5.52392 2.13426 -1.89770 -2.31260 0.69712 -0.14158
external pressure = 1.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.461E+01 -.767E+01 0.156E+03 -.815E+01 0.820E+01 -.161E+03 0.365E+01 -.588E+00 0.469E+01 -.160E-03 0.316E-04 -.117E-02
0.283E+02 0.269E+02 0.787E+02 -.304E+02 -.311E+02 -.825E+02 0.210E+01 0.430E+01 0.382E+01 -.250E-03 -.893E-04 -.149E-02
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0.283E+02 0.269E+02 0.787E+02 -.304E+02 -.311E+02 -.825E+02 0.210E+01 0.430E+01 0.382E+01 -.250E-03 -.893E-04 -.149E-02
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0.789E+00 -.193E+02 -.443E+02 -.175E+01 0.235E+02 0.387E+02 0.982E+00 -.415E+01 0.563E+01 0.430E-05 0.488E-04 -.129E-02
0.210E+02 0.597E+02 -.141E+03 -.216E+02 -.668E+02 0.138E+03 0.613E+00 0.698E+01 0.304E+01 -.662E-04 -.141E-03 -.101E-02
0.789E+00 -.193E+02 -.443E+02 -.175E+01 0.235E+02 0.387E+02 0.982E+00 -.415E+01 0.563E+01 0.432E-05 0.487E-04 -.129E-02
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0.508E+02 -.164E+02 -.149E+03 -.573E+02 0.186E+02 0.146E+03 0.647E+01 -.212E+01 0.316E+01 0.501E-05 -.168E-04 -.987E-03
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0.427E+02 -.680E+02 -.193E+03 -.473E+02 0.750E+02 0.193E+03 0.455E+01 -.700E+01 0.955E-01 0.231E-04 -.489E-04 -.478E-03
0.390E+02 0.117E+02 -.730E+01 -.457E+02 -.135E+02 0.353E+01 0.669E+01 0.174E+01 0.372E+01 0.158E-03 -.107E-04 -.166E-02
0.427E+02 -.680E+02 -.193E+03 -.473E+02 0.750E+02 0.193E+03 0.455E+01 -.700E+01 0.955E-01 0.231E-04 -.489E-04 -.478E-03
0.390E+02 0.117E+02 -.730E+01 -.457E+02 -.135E+02 0.353E+01 0.669E+01 0.174E+01 0.372E+01 0.158E-03 -.107E-04 -.166E-02
0.295E+02 0.482E+02 -.246E+03 -.325E+02 -.534E+02 0.252E+03 0.300E+01 0.525E+01 -.587E+01 -.487E-04 -.229E-04 -.839E-04
-.335E+02 0.199E+02 -.408E+01 0.396E+02 -.224E+02 -.581E-01 -.622E+01 0.247E+01 0.416E+01 -.146E-03 0.610E-04 -.171E-02
0.295E+02 0.482E+02 -.246E+03 -.325E+02 -.534E+02 0.252E+03 0.300E+01 0.525E+01 -.587E+01 -.488E-04 -.229E-04 -.839E-04
-.335E+02 0.199E+02 -.408E+01 0.396E+02 -.224E+02 -.581E-01 -.622E+01 0.247E+01 0.416E+01 -.145E-03 0.610E-04 -.171E-02
-----------------------------------------------------------------------------------------------
-.421E+02 0.160E+02 0.186E+03 0.632E-12 -.131E-12 0.613E-11 0.421E+02 -.160E+02 -.186E+03 -.135E-01 0.559E-02 -.350E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06812 9.75029 15.16076 -0.032043 -0.093341 0.047337
3.46288 4.80000 15.16076 -0.032043 -0.093341 0.047337
6.83834 9.17457 21.20400 -0.054382 -0.038194 0.018386
3.23311 4.22428 21.20400 -0.054382 -0.038194 0.018386
3.19131 8.21155 19.01042 0.058873 -0.061259 0.079790
4.05902 1.30527 12.86799 0.004416 -0.069081 0.044318
6.79654 3.26125 19.01042 0.058873 -0.061259 0.079790
0.45379 6.25556 12.86799 0.004416 -0.069081 0.044318
0.84745 2.48928 18.83838 0.006756 0.096582 0.011813
6.54144 6.95882 12.24961 -0.101995 0.018940 -0.029461
4.45269 7.43957 18.83838 0.006756 0.096582 0.011813
2.93620 2.00853 12.24961 -0.101995 0.018940 -0.029461
3.18407 8.68681 20.51535 0.017970 0.058494 -0.088487
4.34545 0.00750 12.25400 0.025738 0.001504 -0.116879
6.78931 3.73651 20.51535 0.017970 0.058494 -0.088487
0.74022 4.95780 12.25400 0.025738 0.001504 -0.116879
3.11653 9.41071 18.20476 0.004081 -0.042604 0.068521
3.68859 1.00741 14.35719 -0.090214 -0.016960 -0.099038
6.72176 4.46042 18.20476 0.004081 -0.042604 0.068521
0.08335 5.95770 14.35719 -0.090214 -0.016960 -0.099038
2.04313 7.29060 18.83011 -0.067631 0.061012 -0.005729
5.26450 2.19636 12.89682 0.097710 0.024319 -0.001695
5.64837 2.34030 18.83011 -0.067631 0.061012 -0.005729
1.65927 7.14666 12.89682 0.097710 0.024319 -0.001695
1.08515 0.59550 16.70140 -0.010620 0.019800 0.055831
5.71748 8.64185 14.02097 -0.018757 -0.027238 0.056212
4.69039 5.54580 16.70140 -0.010620 0.019800 0.055831
2.11225 3.69156 14.02097 -0.018757 -0.027238 0.056212
1.72919 4.99669 16.36756 -0.044425 0.086161 -0.095594
4.96655 4.66469 13.87886 -0.019468 0.014577 -0.005936
5.33443 0.04640 16.36756 -0.044425 0.086161 -0.095594
1.36132 9.61498 13.87886 -0.019468 0.014577 -0.005936
0.59715 7.84723 16.00328 -0.025306 0.016405 0.003317
6.88917 1.95947 14.82286 0.021211 0.023395 -0.098111
4.20238 2.89693 16.00328 -0.025306 0.016405 0.003317
3.28394 6.90976 14.82286 0.021211 0.023395 -0.098111
1.17396 0.61964 20.69568 -0.016358 -0.039608 -0.013610
1.10396 7.84141 21.95766 -0.081008 0.073633 0.038995
4.77919 5.56994 20.69568 -0.016358 -0.039608 -0.013610
4.70920 2.89111 21.95766 -0.081008 0.073633 0.038995
1.64105 5.52891 20.66387 0.087560 -0.111867 0.093927
1.71969 2.96454 21.98061 0.061727 0.023526 -0.013093
5.24628 0.57861 20.66387 0.087560 -0.111867 0.093927
5.32493 7.91483 21.98061 0.061727 0.023526 -0.013093
3.13846 5.23669 23.10272 0.017930 -0.028706 -0.020393
3.25698 3.44218 19.35276 0.066461 -0.000998 0.005546
6.74370 0.28640 23.10272 0.017930 -0.028706 -0.020393
6.86221 8.39248 19.35276 0.066461 -0.000998 0.005546
1.05167 1.50690 17.04218 0.003464 -0.092382 -0.074565
6.09830 7.96584 13.36375 0.005734 -0.031826 0.008887
4.65691 6.45720 17.04218 0.003464 -0.092382 -0.074565
2.49306 3.01554 13.36375 0.005734 -0.031826 0.008887
1.84604 0.15231 17.13030 -0.028227 0.024729 -0.001546
5.15071 9.16756 13.35678 -0.006928 0.029587 -0.011281
5.45128 5.10261 17.13030 -0.028227 0.024729 -0.001546
1.54547 4.21727 13.35678 -0.006928 0.029587 -0.011281
1.04073 4.93605 15.64899 0.091096 0.163277 0.105119
5.82868 5.14068 14.01747 0.001492 -0.041365 -0.003430
4.64596 9.88634 15.64899 0.091096 0.163277 0.105119
2.22345 0.19039 14.01747 0.001492 -0.041365 -0.003430
1.60536 5.91193 16.69540 0.007740 -0.128869 0.024040
5.09930 3.87710 13.28935 0.043524 0.012941 0.032047
5.21059 0.96163 16.69540 0.007740 -0.128869 0.024040
1.49406 8.82739 13.28935 0.043524 0.012941 0.032047
1.53470 7.92289 15.72154 0.072844 0.025053 0.024913
6.25978 2.06395 14.00854 0.085557 -0.055886 0.039395
5.13993 2.97260 15.72154 0.072844 0.025053 0.024913
2.65454 7.01425 14.00854 0.085557 -0.055886 0.039395
0.27425 7.11954 15.34523 -0.035942 0.041659 0.017277
0.51535 2.40606 14.54697 -0.038040 -0.006753 0.048152
3.87948 2.16924 15.34523 -0.035942 0.041659 0.017277
4.12059 7.35635 14.54697 -0.038040 -0.006753 0.048152
1.04173 1.20982 19.88586 0.006829 -0.024534 0.033776
1.03189 6.93800 21.55034 0.000860 -0.044173 0.021495
4.64696 6.16012 19.88586 0.006829 -0.024534 0.033776
4.63713 1.98770 21.55034 0.000860 -0.044173 0.021495
1.97474 0.05722 20.51234 0.064628 0.005058 -0.046474
1.95285 8.15148 21.52820 0.038026 0.048819 -0.024783
5.57998 5.00751 20.51234 0.064628 0.005058 -0.046474
5.55808 3.20119 21.52820 0.038026 0.048819 -0.024783
0.84533 4.97015 20.47046 -0.149232 -0.045764 -0.037098
0.86346 3.23782 21.54943 -0.000952 0.044999 -0.023883
4.45057 0.01986 20.47046 -0.149232 -0.045764 -0.037098
4.46869 8.18812 21.54943 -0.000952 0.044999 -0.023883
1.81281 6.10272 19.84585 0.018071 0.074611 -0.120227
1.74186 2.00706 21.72484 0.013419 0.007611 0.009173
5.41804 1.15243 19.84585 0.018071 0.074611 -0.120227
5.34709 6.95735 21.72484 0.013419 0.007611 0.009173
2.58757 6.04225 23.10699 -0.007288 -0.005734 0.003943
2.41976 3.21402 18.87961 0.032388 -0.016589 -0.012357
6.19281 1.09195 23.10699 -0.007288 -0.005734 0.003943
6.02499 8.16432 18.87961 0.032388 -0.016589 -0.012357
6.37490 9.59869 23.78502 -0.010435 0.010112 0.002306
0.42798 8.07621 18.82745 -0.116855 0.016925 0.049155
2.76967 4.64839 23.78502 -0.010435 0.010112 0.002306
4.03322 3.12591 18.82745 -0.116855 0.016925 0.049155
-----------------------------------------------------------------------------------
total drift: -0.000208 -0.000829 0.000093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.1950412793 eV
energy without entropy= -505.1950412793 energy(sigma->0) = -505.19504128
d Force = 0.1262813E-01[ 0.970E-02, 0.156E-01] d Energy = 0.1263116E-01-0.303E-05
d Force =-0.2482237E+01[-0.239E+01,-0.257E+01] d Ewald =-0.2481997E+01-0.241E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012631 1 .order -0.012628 -0.015555 -0.009701
(g-gl).g = 0.527E-01 g.g = 0.797E-01 gl.gl = 0.604E-01
g(Force) = 0.797E-01 g(Stress)= 0.000E+00 ortho = 0.104E-02
gamma = 0.87306
trial = 0.19295
opt step = 0.51271 (harmonic = 0.51271) maximal distance =0.05926081
next E = -505.203077 (d E = -0.02067)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2676364E-01 (-0.1868503E+01)
number of electron 320.0000005 magnetization
augmentation part 24.2910698 magnetization
free energy = -0.499736189548E+03 energy without entropy= -0.499736189548E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3350852E-01 (-0.3902524E-01)
number of electron 320.0000005 magnetization
augmentation part 24.2961143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
0.8431
free energy = -0.499769698064E+03 energy without entropy= -0.499769698064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2277892E-02 (-0.8483238E-03)
number of electron 320.0000005 magnetization
augmentation part 24.2941441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
1.0051 1.8364
free energy = -0.499767420172E+03 energy without entropy= -0.499767420172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7907185E-03 (-0.9505008E-03)
number of electron 320.0000005 magnetization
augmentation part 24.2937046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.1301 0.9062 0.9062
free energy = -0.499766629453E+03 energy without entropy= -0.499766629453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1380709E-03 (-0.1822938E-03)
number of electron 320.0000005 magnetization
augmentation part 24.2933892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
2.4635 1.0100 1.0100 0.8676
free energy = -0.499766491382E+03 energy without entropy= -0.499766491382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4104368E-05 (-0.3637949E-04)
number of electron 320.0000005 magnetization
augmentation part 24.2936519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
2.4691 1.3690 1.0206 0.9680 0.9680
free energy = -0.499766495487E+03 energy without entropy= -0.499766495487E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9085750E-05 (-0.3057184E-05)
number of electron 320.0000005 magnetization
augmentation part 24.2936519 magnetization
free energy = -0.499766486401E+03 energy without entropy= -0.499766486401E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.1146 92 -43.0410 93 -45.1288 94 -43.0539 95 -45.1288
96 -43.0539
E-fermi : -2.1827 XC(G=0): -4.1987 alpha+bet : -3.1374
Fermi energy: -2.1826677470
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288418
Edisp (eV): -5.43639
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81448.32046 81968.91876-88552.35462 -500.11768 228.96189 576.04175
Hartree 86239.88639 86625.30016-80739.99300 -321.44609 98.70219 322.25579
E(xc) -1471.42231 -1470.63560 -1473.97608 -0.74376 0.54472 1.76470
Local ************************164934.55394 801.22498 -288.67956 -852.89904
n-local -841.81257 -835.88047 -859.21507 -2.73881 -2.54227 2.23791
augment 208.18537 208.16964 219.48645 1.11448 -2.64506 -2.69324
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84354 -6.91570 -5.95628 0.13972 -0.06007 0.04313
-------------------------------------------------------------------------------------
Total 6.46576 1.87087 -2.22758 -3.30832 0.69123 0.09101
in kB 5.58126 1.61494 -1.92285 -2.85575 0.59667 0.07856
external pressure = 1.76 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.959E+01 0.305E+02 0.196E+03 0.105E+02 -.365E+02 -.201E+03 -.857E+00 0.604E+01 0.463E+01 -.147E-03 -.189E-03 -.795E-03
0.664E+01 -.610E+02 -.140E+02 -.754E+01 0.686E+02 0.172E+02 0.856E+00 -.764E+01 -.306E+01 -.539E-03 -.603E-04 -.326E-02
-.959E+01 0.305E+02 0.196E+03 0.105E+02 -.365E+02 -.201E+03 -.857E+00 0.604E+01 0.463E+01 -.147E-03 -.188E-03 -.795E-03
-.727E+02 -.127E+02 0.645E+02 0.805E+02 0.134E+02 -.667E+02 -.774E+01 -.675E+00 0.229E+01 -.317E-03 0.101E-03 -.251E-02
0.548E+01 -.783E+01 0.157E+03 -.923E+01 0.840E+01 -.162E+03 0.378E+01 -.600E+00 0.481E+01 -.267E-03 0.411E-04 -.152E-02
-.727E+02 -.127E+02 0.645E+02 0.805E+02 0.134E+02 -.667E+02 -.774E+01 -.675E+00 0.229E+01 -.317E-03 0.101E-03 -.251E-02
0.548E+01 -.783E+01 0.157E+03 -.923E+01 0.840E+01 -.162E+03 0.378E+01 -.600E+00 0.481E+01 -.267E-03 0.410E-04 -.152E-02
0.284E+02 0.267E+02 0.787E+02 -.305E+02 -.309E+02 -.824E+02 0.208E+01 0.429E+01 0.381E+01 -.392E-03 -.965E-04 -.205E-02
-.583E+02 -.306E+02 0.117E+03 0.650E+02 0.342E+02 -.119E+03 -.675E+01 -.361E+01 0.212E+01 0.204E-03 -.389E-03 -.174E-02
0.284E+02 0.267E+02 0.787E+02 -.305E+02 -.309E+02 -.824E+02 0.208E+01 0.429E+01 0.381E+01 -.392E-03 -.965E-04 -.205E-02
-.583E+02 -.306E+02 0.117E+03 0.650E+02 0.342E+02 -.119E+03 -.675E+01 -.361E+01 0.212E+01 0.204E-03 -.389E-03 -.174E-02
0.825E+00 -.194E+02 -.441E+02 -.179E+01 0.235E+02 0.384E+02 0.988E+00 -.415E+01 0.565E+01 0.188E-04 0.535E-04 -.187E-02
0.211E+02 0.591E+02 -.141E+03 -.217E+02 -.659E+02 0.138E+03 0.607E+00 0.687E+01 0.302E+01 -.109E-03 -.220E-03 -.155E-02
0.825E+00 -.194E+02 -.441E+02 -.179E+01 0.235E+02 0.384E+02 0.988E+00 -.415E+01 0.565E+01 0.188E-04 0.535E-04 -.187E-02
0.211E+02 0.591E+02 -.141E+03 -.217E+02 -.659E+02 0.138E+03 0.607E+00 0.687E+01 0.302E+01 -.108E-03 -.220E-03 -.155E-02
-.485E+02 0.172E+02 -.111E+03 0.547E+02 -.215E+02 0.110E+03 -.610E+01 0.428E+01 0.127E+01 0.733E-04 0.720E-05 -.167E-02
-.475E+02 -.192E+02 -.151E+03 0.536E+02 0.215E+02 0.148E+03 -.617E+01 -.230E+01 0.303E+01 0.254E-03 0.235E-03 -.162E-02
-.485E+02 0.172E+02 -.111E+03 0.547E+02 -.215E+02 0.110E+03 -.610E+01 0.428E+01 0.127E+01 0.733E-04 0.716E-05 -.167E-02
-.475E+02 -.192E+02 -.151E+03 0.536E+02 0.215E+02 0.148E+03 -.617E+01 -.230E+01 0.303E+01 0.254E-03 0.235E-03 -.162E-02
0.483E+02 0.177E+02 -.105E+03 -.545E+02 -.220E+02 0.104E+03 0.611E+01 0.428E+01 0.142E+01 -.217E-03 -.158E-03 -.164E-02
0.506E+02 -.164E+02 -.150E+03 -.569E+02 0.185E+02 0.146E+03 0.643E+01 -.211E+01 0.314E+01 0.102E-04 -.242E-04 -.152E-02
0.483E+02 0.177E+02 -.105E+03 -.545E+02 -.220E+02 0.104E+03 0.611E+01 0.428E+01 0.142E+01 -.217E-03 -.158E-03 -.164E-02
0.506E+02 -.164E+02 -.150E+03 -.569E+02 0.185E+02 0.146E+03 0.643E+01 -.211E+01 0.314E+01 0.103E-04 -.242E-04 -.152E-02
-.253E+01 -.137E+02 -.426E+02 0.370E+01 0.174E+02 0.373E+02 -.118E+01 -.373E+01 0.538E+01 0.976E-04 0.141E-03 -.205E-02
-.145E+02 0.665E+02 -.158E+03 0.147E+02 -.740E+02 0.156E+03 -.190E+00 0.749E+01 0.192E+01 0.232E-04 0.693E-04 -.145E-02
-.253E+01 -.137E+02 -.426E+02 0.370E+01 0.174E+02 0.373E+02 -.118E+01 -.373E+01 0.538E+01 0.976E-04 0.141E-03 -.205E-02
-.145E+02 0.665E+02 -.158E+03 0.147E+02 -.740E+02 0.156E+03 -.190E+00 0.749E+01 0.192E+01 0.233E-04 0.693E-04 -.145E-02
0.434E+02 -.680E+02 -.193E+03 -.481E+02 0.752E+02 0.193E+03 0.464E+01 -.705E+01 0.682E-01 0.307E-04 -.700E-04 -.766E-03
0.391E+02 0.118E+02 -.765E+01 -.457E+02 -.136E+02 0.390E+01 0.671E+01 0.176E+01 0.369E+01 0.259E-03 -.234E-04 -.240E-02
0.434E+02 -.680E+02 -.193E+03 -.481E+02 0.752E+02 0.193E+03 0.464E+01 -.705E+01 0.682E-01 0.307E-04 -.699E-04 -.766E-03
0.391E+02 0.118E+02 -.765E+01 -.457E+02 -.136E+02 0.390E+01 0.671E+01 0.176E+01 0.369E+01 0.259E-03 -.234E-04 -.240E-02
0.292E+02 0.487E+02 -.246E+03 -.322E+02 -.540E+02 0.252E+03 0.298E+01 0.530E+01 -.585E+01 -.830E-04 -.434E-04 -.173E-03
-.338E+02 0.202E+02 -.378E+01 0.400E+02 -.227E+02 -.428E+00 -.625E+01 0.249E+01 0.420E+01 -.242E-03 0.102E-03 -.248E-02
0.292E+02 0.487E+02 -.246E+03 -.322E+02 -.540E+02 0.252E+03 0.298E+01 0.530E+01 -.585E+01 -.831E-04 -.434E-04 -.173E-03
-.338E+02 0.202E+02 -.378E+01 0.400E+02 -.227E+02 -.428E+00 -.625E+01 0.249E+01 0.420E+01 -.242E-03 0.102E-03 -.248E-02
-----------------------------------------------------------------------------------------------
-.454E+02 0.151E+02 0.188E+03 0.647E-12 0.487E-12 -.485E-11 0.454E+02 -.152E+02 -.188E+03 -.211E-01 0.111E-01 -.485E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06529 9.75231 15.16240 -0.042087 -0.108072 0.058588
3.46005 4.80201 15.16240 -0.042087 -0.108072 0.058588
6.84050 9.17568 21.20417 -0.073077 -0.051422 0.026202
3.23526 4.22539 21.20417 -0.073077 -0.051422 0.026202
3.19236 8.21378 19.01262 0.054175 -0.016523 0.030540
4.06062 1.29735 12.87017 0.248116 -0.080328 -0.068977
6.79760 3.26349 19.01262 0.054175 -0.016523 0.030540
0.45539 6.24765 12.87017 0.248116 -0.080328 -0.068977
0.84844 2.49484 18.83962 0.075111 0.079540 0.014247
6.54101 6.94606 12.25239 -0.132089 0.018055 -0.028380
4.45367 7.44514 18.83962 0.075111 0.079540 0.014247
2.93577 1.99577 12.25239 -0.132089 0.018055 -0.028380
3.18324 8.68612 20.51723 0.016792 0.082806 -0.065767
4.35357 -0.00116 12.25404 -0.019222 0.124475 -0.057654
6.78848 3.73582 20.51723 0.016792 0.082806 -0.065767
0.74834 4.94914 12.25404 -0.019222 0.124475 -0.057654
3.11385 9.41340 18.20682 0.008480 -0.059952 0.100351
3.69571 0.99845 14.35924 -0.134797 -0.010802 -0.060133
6.71909 4.46310 18.20682 0.008480 -0.059952 0.100351
0.09048 5.94874 14.35924 -0.134797 -0.010802 -0.060133
2.04820 7.29016 18.83060 -0.145678 0.013942 -0.006592
5.26581 2.19506 12.89808 -0.048986 -0.066516 -0.009535
5.65344 2.33986 18.83060 -0.145678 0.013942 -0.006592
1.66057 7.14535 12.89808 -0.048986 -0.066516 -0.009535
1.07406 0.59326 16.71291 -0.034615 0.046148 0.038739
5.72427 8.63792 14.01938 -0.008435 -0.068562 0.037503
4.67929 5.54356 16.71291 -0.034615 0.046148 0.038739
2.11903 3.68763 14.01938 -0.008435 -0.068562 0.037503
1.71295 5.00115 16.35101 0.025998 -0.019058 -0.125622
4.96703 4.66410 13.88393 -0.055770 -0.033282 -0.029977
5.31819 0.05085 16.35101 0.025998 -0.019058 -0.125622
1.36180 9.61439 13.88393 -0.055770 -0.033282 -0.029977
0.59413 7.84819 16.00752 -0.050724 -0.049415 -0.069886
6.89301 1.96220 14.82173 0.110365 -0.000741 0.033217
4.19937 2.89789 16.00752 -0.050724 -0.049415 -0.069886
3.28777 6.91250 14.82173 0.110365 -0.000741 0.033217
1.17364 0.62157 20.69548 -0.031121 -0.042886 -0.000045
1.10336 7.84186 21.96070 0.005554 -0.000605 -0.084258
4.77888 5.57187 20.69548 -0.031121 -0.042886 -0.000045
4.70860 2.89156 21.96070 0.005554 -0.000605 -0.084258
1.64206 5.53037 20.66892 0.013136 -0.070935 -0.120391
1.71987 2.96325 21.98081 0.006211 0.024354 -0.059310
5.24729 0.58008 20.66892 0.013136 -0.070935 -0.120391
5.32511 7.91355 21.98081 0.006211 0.024354 -0.059310
3.13776 5.23741 23.10305 0.103224 -0.149484 -0.023885
3.25854 3.44513 19.35020 0.038777 0.024288 0.054842
6.74299 0.28712 23.10305 0.103224 -0.149484 -0.023885
6.86378 8.39542 19.35020 0.038777 0.024288 0.054842
1.05557 1.51353 17.03094 -0.000500 -0.107008 -0.077560
6.10401 7.95810 13.36514 -0.003605 -0.003380 0.026572
4.66081 6.46382 17.03094 -0.000500 -0.107008 -0.077560
2.49877 3.00781 13.36514 -0.003605 -0.003380 0.026572
1.84071 0.15488 17.13562 -0.008852 0.009449 0.009473
5.15720 9.15982 13.35180 -0.007686 0.041390 -0.010545
5.44595 5.10518 17.13562 -0.008852 0.009449 0.009473
1.55197 4.20952 13.35180 -0.007686 0.041390 -0.010545
1.03374 4.97301 15.61906 0.074834 0.155711 0.104663
5.82932 5.13644 14.02322 0.033706 -0.030701 -0.006360
4.63898 0.02271 15.61906 0.074834 0.155711 0.104663
2.22408 0.18615 14.02322 0.033706 -0.030701 -0.006360
1.60420 5.90777 16.69884 -0.011767 -0.021375 0.072310
5.09662 3.87656 13.29187 0.045841 0.033248 0.056826
5.20944 0.95747 16.69884 -0.011767 -0.021375 0.072310
1.49138 8.82686 13.29187 0.045841 0.033248 0.056826
1.53161 7.92391 15.72512 0.067542 0.029183 0.033313
6.26448 2.06544 14.01395 0.014523 -0.033877 -0.077606
5.13685 2.97362 15.72512 0.067542 0.029183 0.033313
2.65924 7.01574 14.01395 0.014523 -0.033877 -0.077606
0.27240 7.11851 15.34858 -0.010688 0.110806 0.075043
0.51920 2.40955 14.54693 -0.042682 -0.002331 0.041249
3.87764 2.16822 15.34858 -0.010688 0.110806 0.075043
4.12444 7.35984 14.54693 -0.042682 -0.002331 0.041249
1.04121 1.21049 19.88548 0.012679 -0.020497 0.019825
1.03054 6.93671 21.54881 0.012457 0.064223 0.082444
4.64645 6.16079 19.88548 0.012679 -0.020497 0.019825
4.63578 1.98641 21.54881 0.012457 0.064223 0.082444
1.97333 0.05794 20.51417 0.083257 0.003244 -0.058208
1.95371 8.15140 21.52601 -0.054941 0.016733 0.035939
5.57857 5.00824 20.51417 0.083257 0.003244 -0.058208
5.55895 3.20111 21.52601 -0.054941 0.016733 0.035939
0.84534 4.97038 20.46977 -0.064107 0.005672 0.010370
0.86200 3.23710 21.54923 0.059390 0.037709 0.010336
4.45058 0.02008 20.46977 -0.064107 0.005672 0.010370
4.46723 8.18739 21.54923 0.059390 0.037709 0.010336
1.81438 6.10375 19.84337 0.008952 0.000729 0.034498
1.74015 2.00589 21.72177 0.022198 0.028369 0.024031
5.41961 1.15346 19.84337 0.008952 0.000729 0.034498
5.34539 6.95619 21.72177 0.022198 0.028369 0.024031
2.58386 6.03715 23.11041 -0.089055 0.118194 -0.000453
2.41968 3.21445 18.88163 0.020348 -0.022848 -0.022137
6.18910 1.08686 23.11041 -0.089055 0.118194 -0.000453
6.02491 8.16475 18.88163 0.020348 -0.022848 -0.022137
6.37679 9.59381 23.78154 -0.012504 0.002343 0.013424
0.42712 8.07915 18.82421 -0.078676 -0.000011 0.018735
2.77155 4.64351 23.78154 -0.012504 0.002343 0.013424
4.03236 3.12886 18.82421 -0.078676 -0.000011 0.018735
-----------------------------------------------------------------------------------
total drift: 0.000658 -0.002958 0.003639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2028722560 eV
energy without entropy= -505.2028722560 energy(sigma->0) = -505.20287226
d Force = 0.7909028E-02[-0.258E-03, 0.161E-01] d Energy = 0.7830977E-02 0.781E-04
d Force =-0.3715804E+01[-0.347E+01,-0.396E+01] d Ewald =-0.3714325E+01-0.148E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1548704E-02 (-0.4219903E+00)
number of electron 320.0000004 magnetization
augmentation part 24.2934355 magnetization
free energy = -0.499768044191E+03 energy without entropy= -0.499768044191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.7730191E-02 (-0.8943827E-02)
number of electron 320.0000004 magnetization
augmentation part 24.2943921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
1.0379
free energy = -0.499775774382E+03 energy without entropy= -0.499775774382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6548833E-03 (-0.2040107E-03)
number of electron 320.0000004 magnetization
augmentation part 24.2939928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
1.0652 1.7240
free energy = -0.499775119499E+03 energy without entropy= -0.499775119499E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1175935E-03 (-0.1310059E-03)
number of electron 320.0000004 magnetization
augmentation part 24.2941061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
1.9888 1.0202 1.0202
free energy = -0.499775001905E+03 energy without entropy= -0.499775001905E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4763700E-05 (-0.2294255E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2939868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.3554 1.0942 1.0942 0.8579
free energy = -0.499774997142E+03 energy without entropy= -0.499774997142E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6461261E-05 (-0.3252694E-05)
number of electron 320.0000004 magnetization
augmentation part 24.2939868 magnetization
free energy = -0.499775003603E+03 energy without entropy= -0.499775003603E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5931 2 -41.5931 3 -44.4720 4 -44.4720 5 -99.8310
6 -96.6164 7 -99.8310 8 -96.6164 9 -79.5736 10 -76.0966
11 -79.5736 12 -76.0966 13 -79.9339 14 -76.1400 15 -79.9339
16 -76.1400 17 -79.1807 18 -76.6393 19 -79.1807 20 -76.6393
21 -79.5257 22 -76.4215 23 -79.5257 24 -76.4215 25 -78.4676
26 -76.7968 27 -78.4676 28 -76.7968 29 -78.0669 30 -76.9773
31 -78.0669 32 -76.9773 33 -77.6561 34 -77.3880 35 -77.6561
36 -77.3880 37 -80.5900 38 -80.4325 39 -80.5900 40 -80.4325
41 -80.5638 42 -80.3499 43 -80.5638 44 -80.3499 45 -81.2946
46 -79.6962 47 -81.2946 48 -79.6962 49 -42.4033 50 -39.8078
51 -42.4033 52 -39.8078 53 -42.1572 54 -39.7562 55 -42.1572
56 -39.7562 57 -41.2843 58 -40.3477 59 -41.2843 60 -40.3477
61 -41.9794 62 -40.3010 63 -41.9794 64 -40.3010 65 -41.5864
66 -40.0729 67 -41.5864 68 -40.0729 69 -40.3554 70 -41.0275
71 -40.3554 72 -41.0275 73 -43.5123 74 -43.8934 75 -43.5123
76 -43.8934 77 -43.9571 78 -43.7573 79 -43.9571 80 -43.7573
81 -43.9827 82 -43.7737 83 -43.9827 84 -43.7737 85 -43.2870
86 -43.8336 87 -43.2870 88 -43.8336 89 -45.0755 90 -43.0311
91 -45.0755 92 -43.0311 93 -45.1265 94 -43.0679 95 -45.1265
96 -43.0679
E-fermi : -2.1809 XC(G=0): -4.1904 alpha+bet : -3.1374
Fermi energy: -2.1808898816
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2802 2.00000
2 -28.2617 2.00000
3 -26.0123 2.00000
4 -25.9986 2.00000
5 -25.4918 2.00000
6 -25.4033 2.00000
7 -25.3328 2.00000
8 -25.2433 2.00000
9 -25.1722 2.00000
10 -25.0865 2.00000
11 -25.0618 2.00000
12 -24.9439 2.00000
13 -24.8566 2.00000
14 -24.7898 2.00000
15 -24.3934 2.00000
16 -24.3934 2.00000
17 -24.1349 2.00000
18 -24.1266 2.00000
19 -24.1158 2.00000
20 -24.0813 2.00000
21 -23.8781 2.00000
22 -23.7919 2.00000
23 -23.1976 2.00000
24 -23.1743 2.00000
25 -22.8381 2.00000
26 -22.8283 2.00000
27 -22.3370 2.00000
28 -22.3127 2.00000
29 -21.9944 2.00000
30 -21.9905 2.00000
31 -21.7089 2.00000
32 -21.6500 2.00000
33 -21.5713 2.00000
34 -21.4416 2.00000
35 -21.0306 2.00000
36 -20.8530 2.00000
37 -20.7930 2.00000
38 -20.6774 2.00000
39 -20.6616 2.00000
40 -20.5949 2.00000
41 -14.5704 2.00000
42 -14.2123 2.00000
43 -13.8319 2.00000
44 -13.7955 2.00000
45 -13.6342 2.00000
46 -13.5112 2.00000
47 -13.2694 2.00000
48 -12.9398 2.00000
49 -12.6583 2.00000
50 -12.6554 2.00000
51 -12.6074 2.00000
52 -12.5509 2.00000
53 -12.3677 2.00000
54 -12.3304 2.00000
55 -11.7348 2.00000
56 -11.6287 2.00000
57 -11.5559 2.00000
58 -11.5073 2.00000
59 -11.5019 2.00000
60 -11.2770 2.00000
61 -11.1407 2.00000
62 -11.0203 2.00000
63 -10.9440 2.00000
64 -10.9261 2.00000
65 -10.6898 2.00000
66 -10.5547 2.00000
67 -10.5177 2.00000
68 -10.4117 2.00000
69 -10.3717 2.00000
70 -10.2975 2.00000
71 -10.2470 2.00000
72 -10.1653 2.00000
73 -10.1560 2.00000
74 -10.0612 2.00000
75 -9.9398 2.00000
76 -9.9188 2.00000
77 -9.8690 2.00000
78 -9.8050 2.00000
79 -9.7860 2.00000
80 -9.5981 2.00000
81 -9.5529 2.00000
82 -9.5207 2.00000
83 -9.4856 2.00000
84 -9.4192 2.00000
85 -9.1348 2.00000
86 -8.9949 2.00000
87 -8.6788 2.00000
88 -8.6203 2.00000
89 -8.5286 2.00000
90 -8.4348 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288420
Edisp (eV): -5.43815
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81451.46987 81971.65651-88554.93767 -501.76361 230.70030 577.87427
Hartree 86242.83253 86628.28402-80742.65836 -323.75634 98.96995 323.85260
E(xc) -1471.43294 -1470.65823 -1473.99365 -0.74127 0.53460 1.77389
Local ************************164940.05927 805.61942 -290.50642 -856.30335
n-local -841.82472 -835.89041 -859.26461 -2.74524 -2.45444 2.17392
augment 208.16379 208.19590 219.48675 1.09384 -2.63805 -2.70785
Kinetic 6086.09038 6075.35371 6262.60525 18.95077 -33.61214 -46.73270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84276 -6.91790 -5.95391 0.13864 -0.06067 0.04579
-------------------------------------------------------------------------------------
Total 6.11093 2.11096 -1.91828 -3.20378 0.93315 -0.02344
in kB 5.27497 1.82219 -1.65586 -2.76551 0.80549 -0.02023
external pressure = 1.81 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.145E+02 0.665E+02 -.158E+03 0.147E+02 -.740E+02 0.156E+03 -.185E+00 0.749E+01 0.192E+01 0.102E-03 0.843E-04 -.303E-03
0.434E+02 -.677E+02 -.193E+03 -.480E+02 0.747E+02 0.193E+03 0.462E+01 -.697E+01 0.523E-01 -.179E-03 0.149E-03 -.119E-03
0.389E+02 0.119E+02 -.777E+01 -.456E+02 -.137E+02 0.406E+01 0.669E+01 0.177E+01 0.367E+01 0.320E-04 -.135E-03 -.130E-02
0.434E+02 -.677E+02 -.193E+03 -.480E+02 0.747E+02 0.193E+03 0.462E+01 -.697E+01 0.523E-01 -.179E-03 0.149E-03 -.119E-03
0.389E+02 0.119E+02 -.777E+01 -.456E+02 -.137E+02 0.406E+01 0.669E+01 0.177E+01 0.367E+01 0.320E-04 -.135E-03 -.130E-02
0.293E+02 0.488E+02 -.246E+03 -.323E+02 -.541E+02 0.252E+03 0.299E+01 0.532E+01 -.584E+01 -.143E-04 -.214E-03 -.672E-05
-.339E+02 0.203E+02 -.350E+01 0.402E+02 -.229E+02 -.763E+00 -.627E+01 0.251E+01 0.424E+01 -.119E-03 0.669E-04 -.124E-02
0.293E+02 0.488E+02 -.246E+03 -.323E+02 -.541E+02 0.252E+03 0.299E+01 0.532E+01 -.584E+01 -.143E-04 -.214E-03 -.673E-05
-.339E+02 0.203E+02 -.350E+01 0.402E+02 -.229E+02 -.763E+00 -.627E+01 0.251E+01 0.424E+01 -.119E-03 0.669E-04 -.124E-02
-----------------------------------------------------------------------------------------------
-.464E+02 0.149E+02 0.188E+03 0.426E-12 -.115E-11 -.210E-11 0.464E+02 -.148E+02 -.188E+03 -.145E-01 -.189E-01 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06348 9.75189 15.16388 -0.039800 -0.107738 0.054210
3.45824 4.80159 15.16388 -0.039800 -0.107738 0.054210
6.84057 9.17555 21.20457 -0.074268 -0.049541 0.021377
3.23534 4.22526 21.20457 -0.074268 -0.049541 0.021377
3.19352 8.21460 19.01400 -0.019443 -0.040774 0.004525
4.06442 1.29275 12.87031 0.029379 0.073151 -0.108830
6.79875 3.26430 19.01400 -0.019443 -0.040774 0.004525
0.45919 6.24304 12.87031 0.029379 0.073151 -0.108830
0.84982 2.49836 18.84036 0.099582 0.051097 0.017550
6.53917 6.94047 12.25330 0.006140 -0.054906 0.034060
4.45506 7.44866 18.84036 0.099582 0.051097 0.017550
2.93394 1.99018 12.25330 0.006140 -0.054906 0.034060
3.18307 8.68683 20.51727 0.016474 0.084715 -0.026973
4.35703 -0.00356 12.25335 0.008933 0.061289 -0.081439
6.78831 3.73654 20.51727 0.016474 0.084715 -0.026973
0.75180 4.94673 12.25335 0.008933 0.061289 -0.081439
3.11274 9.41388 18.20900 0.008758 -0.024587 0.071437
3.69729 0.99423 14.35943 -0.121830 -0.016348 -0.062097
6.71798 4.46358 18.20900 0.008758 -0.024587 0.071437
0.09205 5.94453 14.35943 -0.121830 -0.016348 -0.062097
2.04871 7.29013 18.83075 -0.102962 0.024694 0.005816
5.26579 2.19364 12.89854 -0.024399 -0.067526 -0.008282
5.65394 2.33984 18.83075 -0.102962 0.024694 0.005816
1.66056 7.14394 12.89854 -0.024399 -0.067526 -0.008282
1.06858 0.59281 16.71863 -0.028172 -0.044965 0.007557
5.72725 8.63528 14.01913 -0.042125 -0.037010 0.013144
4.67381 5.54311 16.71863 -0.028172 -0.044965 0.007557
2.12202 3.68499 14.01913 -0.042125 -0.037010 0.013144
1.70587 5.00294 16.34191 0.102265 -0.006592 -0.047694
4.96656 4.66342 13.88586 -0.042522 -0.017188 -0.013961
5.31110 0.05264 16.34191 0.102265 -0.006592 -0.047694
1.36132 9.61371 13.88586 -0.042522 -0.017188 -0.013961
0.59213 7.84801 16.00858 0.008228 -0.020137 -0.063599
6.89613 1.96344 14.82162 0.046192 -0.038289 0.062949
4.19736 2.89772 16.00858 0.008228 -0.020137 -0.063599
3.29089 6.91373 14.82162 0.046192 -0.038289 0.062949
1.17311 0.62192 20.69539 -0.005504 -0.058521 -0.000833
1.10316 7.84206 21.96105 0.016328 0.001913 -0.090734
4.77835 5.57221 20.69539 -0.005504 -0.058521 -0.000833
4.70839 2.89176 21.96105 0.016328 0.001913 -0.090734
1.64268 5.53016 20.66974 -0.019764 -0.068206 -0.170271
1.72003 2.96297 21.98017 0.006551 0.023988 -0.058400
5.24792 0.57986 20.66974 -0.019764 -0.068206 -0.170271
5.32527 7.91326 21.98017 0.006551 0.023988 -0.058400
3.13872 5.23589 23.10291 0.030782 -0.026391 -0.027825
3.25974 3.44677 19.34971 -0.034462 0.030898 0.064635
6.74395 0.28560 23.10291 0.030782 -0.026391 -0.027825
6.86497 8.39707 19.34971 -0.034462 0.030898 0.064635
1.05735 1.51522 17.02485 -0.004315 -0.023231 -0.051261
6.10656 7.95454 13.36611 0.004908 -0.018207 0.011734
4.66258 6.46552 17.02485 -0.004315 -0.023231 -0.051261
2.50133 3.00424 13.36611 0.004908 -0.018207 0.011734
1.83817 0.15617 17.13816 -0.011552 0.009504 0.008708
5.16007 9.15680 13.34940 0.019602 0.014723 0.021901
5.44341 5.10647 17.13816 -0.011552 0.009504 0.008708
1.55483 4.20650 13.34940 0.019602 0.014723 0.021901
1.03149 4.99178 15.60672 0.007991 0.140355 0.035076
5.83002 5.13413 14.02577 0.022995 -0.030119 -0.011400
4.63673 0.04148 15.60672 0.007991 0.140355 0.035076
2.22479 0.18383 14.02577 0.022995 -0.030119 -0.011400
1.60353 5.90561 16.70130 -0.008217 -0.023287 0.080128
5.09596 3.87673 13.29372 0.042747 0.020889 0.046302
5.20876 0.95531 16.70130 -0.008217 -0.023287 0.080128
1.49073 8.82702 13.29372 0.042747 0.020889 0.046302
1.53104 7.92474 15.72716 0.015302 0.021118 0.046807
6.26680 2.06570 14.01546 0.017781 -0.028959 -0.084583
5.13628 2.97444 15.72716 0.015302 0.021118 0.046807
2.66157 7.01600 14.01546 0.017781 -0.028959 -0.084583
0.27143 7.11942 15.35104 -0.017595 0.093861 0.055026
0.52043 2.41111 14.54742 0.017916 0.029602 0.018994
3.87666 2.16913 15.35104 -0.017595 0.093861 0.055026
4.12567 7.36140 14.54742 0.017916 0.029602 0.018994
1.04114 1.21055 19.88555 0.012593 -0.019790 0.014527
1.03008 6.93692 21.54913 0.014152 0.062858 0.081746
4.64637 6.16084 19.88555 0.012593 -0.019790 0.014527
4.63532 1.98662 21.54913 0.014152 0.062858 0.081746
1.97372 0.05831 20.51429 0.060579 0.016748 -0.054514
1.95343 8.15157 21.52545 -0.064022 0.012594 0.043471
5.57896 5.00861 20.51429 0.060579 0.016748 -0.054514
5.55866 3.20128 21.52545 -0.064022 0.012594 0.043471
0.84456 4.97055 20.46959 -0.025951 0.028807 0.023435
0.86207 3.23723 21.54927 0.058550 0.039513 0.011390
4.44979 0.02025 20.46959 -0.025951 0.028807 0.023435
4.46730 8.18753 21.54927 0.058550 0.039513 0.011390
1.81520 6.10423 19.84267 0.005079 -0.016251 0.070504
1.73965 2.00571 21.72066 0.022816 0.026544 0.025467
5.42044 1.15394 19.84267 0.005079 -0.016251 0.070504
5.34489 6.95601 21.72066 0.022816 0.026544 0.025467
2.58107 6.03630 23.11196 -0.011992 0.015707 -0.008928
2.41989 3.21436 18.88228 0.037524 -0.013134 -0.004114
6.18631 1.08600 23.11196 -0.011992 0.015707 -0.008928
6.02513 8.16466 18.88228 0.037524 -0.013134 -0.004114
6.37749 9.59162 23.78012 -0.016545 -0.016833 0.029843
0.42576 8.08049 18.82297 -0.024704 -0.016040 -0.006581
2.77226 4.64132 23.78012 -0.016545 -0.016833 0.029843
4.03099 3.13020 18.82297 -0.024704 -0.016040 -0.006581
-----------------------------------------------------------------------------------
total drift: 0.003100 0.003024 0.000384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2131545862 eV
energy without entropy= -505.2131545862 energy(sigma->0) = -505.21315459
d Force = 0.1026214E-01[ 0.733E-02, 0.132E-01] d Energy = 0.1028233E-01-0.202E-04
d Force =-0.3304028E+01[-0.324E+01,-0.336E+01] d Ewald =-0.3304041E+01 0.126E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010282 1 .order -0.010262 -0.013195 -0.007329
(g-gl).g = 0.452E-01 g.g = 0.518E-01 gl.gl = 0.797E-01
g(Force) = 0.518E-01 g(Stress)= 0.000E+00 ortho =-0.808E-03
gamma = 0.56722
trial = 0.25690
opt step = 0.57792 (harmonic = 0.57792) maximal distance =0.04223078
next E = -505.217714 (d E = -0.01484)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8113678E-02 (-0.6572973E+00)
number of electron 320.0000005 magnetization
augmentation part 24.2932495 magnetization
free energy = -0.499766883463E+03 energy without entropy= -0.499766883463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1197263E-01 (-0.1386780E-01)
number of electron 320.0000006 magnetization
augmentation part 24.2947545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
1.0373
free energy = -0.499778856091E+03 energy without entropy= -0.499778856091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1013825E-02 (-0.3167356E-03)
number of electron 320.0000006 magnetization
augmentation part 24.2940434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
1.0627 1.7224
free energy = -0.499777842267E+03 energy without entropy= -0.499777842267E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1875495E-03 (-0.2034037E-03)
number of electron 320.0000006 magnetization
augmentation part 24.2941032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
1.9966 1.0171 1.0171
free energy = -0.499777654717E+03 energy without entropy= -0.499777654717E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9025309E-05 (-0.3548222E-04)
number of electron 320.0000006 magnetization
augmentation part 24.2940005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.3565 1.0900 1.0900 0.8592
free energy = -0.499777645692E+03 energy without entropy= -0.499777645692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 66( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.9305557E-05 (-0.5096891E-05)
number of electron 320.0000006 magnetization
augmentation part 24.2940005 magnetization
free energy = -0.499777654997E+03 energy without entropy= -0.499777654997E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5983 2 -41.5983 3 -44.4653 4 -44.4653 5 -99.8247
6 -96.6250 7 -99.8247 8 -96.6250 9 -79.5744 10 -76.0654
11 -79.5744 12 -76.0654 13 -79.9380 14 -76.1711 15 -79.9380
16 -76.1711 17 -79.1708 18 -76.6524 19 -79.1708 20 -76.6524
21 -79.5099 22 -76.4409 23 -79.5099 24 -76.4409 25 -78.4807
26 -76.7873 27 -78.4807 28 -76.7873 29 -78.0432 30 -76.9853
31 -78.0432 32 -76.9853 33 -77.6783 34 -77.3969 35 -77.6783
36 -77.3969 37 -80.5894 38 -80.4302 39 -80.5894 40 -80.4302
41 -80.5501 42 -80.3474 43 -80.5501 44 -80.3474 45 -81.2905
46 -79.6941 47 -81.2905 48 -79.6941 49 -42.4388 50 -39.7974
51 -42.4388 52 -39.7974 53 -42.1632 54 -39.7451 55 -42.1632
56 -39.7451 57 -41.2560 58 -40.3486 59 -41.2560 60 -40.3486
61 -41.9678 62 -40.3219 63 -41.9678 64 -40.3219 65 -41.5874
66 -40.0982 67 -41.5874 68 -40.0982 69 -40.4036 70 -41.0531
71 -40.4036 72 -41.0531 73 -43.5185 74 -43.8896 75 -43.5185
76 -43.8896 77 -43.9470 78 -43.7516 79 -43.9470 80 -43.7516
81 -43.9594 82 -43.7736 83 -43.9594 84 -43.7736 85 -43.2535
86 -43.8304 87 -43.2535 88 -43.8304 89 -45.0313 90 -43.0194
91 -45.0313 92 -43.0194 93 -45.1280 94 -43.0864 95 -45.1280
96 -43.0864
E-fermi : -2.1865 XC(G=0): -4.1848 alpha+bet : -3.1374
Fermi energy: -2.1865181633
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2823 2.00000
2 -28.2639 2.00000
3 -25.9974 2.00000
4 -25.9834 2.00000
5 -25.4837 2.00000
6 -25.3939 2.00000
7 -25.3233 2.00000
8 -25.2345 2.00000
9 -25.1672 2.00000
10 -25.0884 2.00000
11 -25.0636 2.00000
12 -24.9360 2.00000
13 -24.8481 2.00000
14 -24.7821 2.00000
15 -24.3958 2.00000
16 -24.3958 2.00000
17 -24.1347 2.00000
18 -24.1304 2.00000
19 -24.1058 2.00000
20 -24.0671 2.00000
21 -23.8867 2.00000
22 -23.7990 2.00000
23 -23.2169 2.00000
24 -23.1942 2.00000
25 -22.8308 2.00000
26 -22.8192 2.00000
27 -22.3538 2.00000
28 -22.3274 2.00000
29 -22.0139 2.00000
30 -22.0095 2.00000
31 -21.7115 2.00000
32 -21.6462 2.00000
33 -21.5820 2.00000
34 -21.4366 2.00000
35 -21.0263 2.00000
36 -20.8801 2.00000
37 -20.8021 2.00000
38 -20.6642 2.00000
39 -20.6505 2.00000
40 -20.6076 2.00000
41 -14.5621 2.00000
42 -14.2069 2.00000
43 -13.8080 2.00000
44 -13.7702 2.00000
45 -13.6194 2.00000
46 -13.4993 2.00000
47 -13.2572 2.00000
48 -12.9324 2.00000
49 -12.6561 2.00000
50 -12.6536 2.00000
51 -12.6043 2.00000
52 -12.5440 2.00000
53 -12.3608 2.00000
54 -12.3227 2.00000
55 -11.7310 2.00000
56 -11.6308 2.00000
57 -11.5546 2.00000
58 -11.5102 2.00000
59 -11.5076 2.00000
60 -11.2898 2.00000
61 -11.1584 2.00000
62 -11.0166 2.00000
63 -10.9430 2.00000
64 -10.9222 2.00000
65 -10.6919 2.00000
66 -10.5580 2.00000
67 -10.5125 2.00000
68 -10.4112 2.00000
69 -10.3713 2.00000
70 -10.2991 2.00000
71 -10.2549 2.00000
72 -10.1634 2.00000
73 -10.1621 2.00000
74 -10.0556 2.00000
75 -9.9370 2.00000
76 -9.9246 2.00000
77 -9.8768 2.00000
78 -9.8028 2.00000
79 -9.7846 2.00000
80 -9.6006 2.00000
81 -9.5541 2.00000
82 -9.5234 2.00000
83 -9.5055 2.00000
84 -9.4156 2.00000
85 -9.1544 2.00000
86 -8.9806 2.00000
87 -8.6752 2.00000
88 -8.6343 2.00000
89 -8.5315 2.00000
90 -8.4363 2.00000
91 -8.4082 2.00000
92 -8.2985 2.00000
93 -8.2679 2.00000
94 -8.2276 2.00000
95 -8.1208 2.00000
96 -8.1180 2.00000
97 -8.0321 2.00000
98 -7.9782 2.00000
99 -7.8317 2.00000
100 -7.7803 2.00000
101 -7.7401 2.00000
102 -7.7201 2.00000
103 -7.6987 2.00000
104 -7.6868 2.00000
105 -7.6794 2.00000
106 -7.6165 2.00000
107 -7.5977 2.00000
108 -7.5968 2.00000
109 -7.5258 2.00000
110 -7.5058 2.00000
111 -7.4839 2.00000
112 -7.3098 2.00000
113 -7.2944 2.00000
114 -7.2874 2.00000
115 -7.2432 2.00000
116 -7.2394 2.00000
117 -7.1345 2.00000
118 -7.0040 2.00000
119 -6.9905 2.00000
120 -6.7663 2.00000
121 -6.6893 2.00000
122 -6.6830 2.00000
123 -6.5251 2.00000
124 -6.4921 2.00000
125 -6.4761 2.00000
126 -6.2211 2.00000
127 -6.1552 2.00000
128 -6.0159 2.00000
129 -6.0015 2.00000
130 -5.9387 2.00000
131 -5.8305 2.00000
132 -5.7487 2.00000
133 -5.3612 2.00000
134 -5.3341 2.00000
135 -5.3262 2.00000
136 -5.2006 2.00000
137 -5.1476 2.00000
138 -5.0526 2.00000
139 -5.0343 2.00000
140 -4.8452 2.00000
141 -4.7862 2.00000
142 -4.7606 2.00000
143 -4.6147 2.00000
144 -4.5836 2.00000
145 -4.4606 2.00000
146 -4.3817 2.00000
147 -4.3487 2.00000
148 -4.3225 2.00000
149 -4.3075 2.00000
150 -4.2176 2.00000
151 -4.0942 2.00000
152 -4.0636 2.00000
153 -3.8191 2.00000
154 -3.7325 2.00000
155 -2.8844 2.00000
156 -2.8661 2.00000
157 -2.8065 2.00000
158 -2.7318 2.00000
159 -2.5241 2.00000
160 -2.5180 2.00000
161 -1.1549 0.00000
162 0.1315 0.00000
163 0.3160 0.00000
164 0.7605 0.00000
165 1.3280 0.00000
166 1.5461 0.00000
167 1.9622 0.00000
168 2.1241 0.00000
169 2.1996 0.00000
170 2.2657 0.00000
171 2.3266 0.00000
172 2.5340 0.00000
173 2.6965 0.00000
174 2.7010 0.00000
175 2.9106 0.00000
176 3.0137 0.00000
177 3.0652 0.00000
178 3.1005 0.00000
179 3.1702 0.00000
180 3.2516 0.00000
181 3.3234 0.00000
182 3.3869 0.00000
183 3.5319 0.00000
184 3.5979 0.00000
185 3.6361 0.00000
186 3.8280 0.00000
187 3.8799 0.00000
188 3.9001 0.00000
189 3.9155 0.00000
190 4.0325 0.00000
191 4.0441 0.00000
192 4.1111 0.00000
193 4.2178 0.00000
194 4.2365 0.00000
195 4.4080 0.00000
196 4.4118 0.00000
197 4.4226 0.00000
198 4.5937 0.00000
199 4.6636 0.00000
200 4.8225 0.00000
201 4.9558 0.00000
202 5.1004 0.00000
203 5.1515 0.00000
204 5.1830 0.00000
205 5.2644 0.00000
206 5.3240 0.00000
207 5.3599 0.00000
208 5.4154 0.00000
209 5.4895 0.00000
210 5.5125 0.00000
211 5.5186 0.00000
212 5.5922 0.00000
213 5.6227 0.00000
214 5.6533 0.00000
215 5.6784 0.00000
216 5.7343 0.00000
217 5.8227 0.00000
218 5.8396 0.00000
219 5.8717 0.00000
220 5.9691 0.00000
221 6.0193 0.00000
222 6.0322 0.00000
223 6.0552 0.00000
224 6.1846 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2756 2.00000
2 -28.2664 2.00000
3 -25.9932 2.00000
4 -25.9861 2.00000
5 -25.4677 2.00000
6 -25.4258 2.00000
7 -25.2970 2.00000
8 -25.2544 2.00000
9 -25.1198 2.00000
10 -25.0816 2.00000
11 -25.0692 2.00000
12 -25.0064 2.00000
13 -24.8351 2.00000
14 -24.8029 2.00000
15 -24.4465 2.00000
16 -24.4405 2.00000
17 -24.1988 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288452
Edisp (eV): -5.44042
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81455.24410 81974.90213-88557.99890 -503.74235 232.63824 580.07772
Hartree 86246.36812 86631.86420-80745.87506 -326.59932 99.28181 325.83420
E(xc) -1471.44023 -1470.68087 -1474.00898 -0.73791 0.52126 1.78519
Local ************************164946.66445 810.99983 -292.61599 -860.49720
n-local -841.81914 -835.87670 -859.30512 -2.75738 -2.34146 2.09855
augment 208.13389 208.22637 219.48359 1.06698 -2.62512 -2.72369
Kinetic 6085.78249 6075.83312 6262.70171 18.54870 -33.59453 -46.79008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84218 -6.91954 -5.95046 0.13693 -0.06216 0.04948
-------------------------------------------------------------------------------------
Total 5.65531 2.37967 -1.55013 -3.08451 1.20207 -0.16583
in kB 4.88168 2.05414 -1.33808 -2.66256 1.03763 -0.14315
external pressure = 1.87 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.164E+01 -.318E+01 0.149E+03 -.102E+01 0.292E+01 -.150E+03 -.681E+00 0.141E+00 0.105E+01 0.304E-03 -.115E-03 -.133E-02
0.164E+01 -.318E+01 0.149E+03 -.102E+01 0.292E+01 -.150E+03 -.681E+00 0.141E+00 0.105E+01 0.304E-03 -.115E-03 -.133E-02
-.233E+01 0.199E+01 -.284E+03 0.222E+01 -.253E+01 0.283E+03 0.624E-01 0.495E+00 0.103E+01 0.185E-04 -.183E-03 -.206E-03
-.233E+01 0.199E+01 -.284E+03 0.222E+01 -.253E+01 0.283E+03 0.624E-01 0.495E+00 0.103E+01 0.185E-04 -.183E-03 -.206E-03
-.541E+01 -.510E+01 -.300E+03 0.479E+01 0.679E+01 0.295E+03 0.511E+00 -.175E+01 0.578E+01 0.866E-03 0.126E-02 -.398E-02
-.544E+01 0.417E+01 0.992E+03 0.399E+01 -.480E+01 -.996E+03 0.119E+01 0.894E+00 0.456E+01 0.237E-02 0.288E-02 -.229E-03
-.541E+01 -.510E+01 -.300E+03 0.479E+01 0.679E+01 0.295E+03 0.511E+00 -.175E+01 0.578E+01 0.866E-03 0.126E-02 -.398E-02
-.544E+01 0.417E+01 0.992E+03 0.399E+01 -.480E+01 -.996E+03 0.119E+01 0.894E+00 0.456E+01 0.237E-02 0.288E-02 -.229E-03
-.193E+03 0.107E+03 -.206E+03 0.229E+03 -.129E+03 0.197E+03 -.362E+02 0.222E+02 0.910E+01 0.218E-02 0.472E-02 -.414E-02
0.218E+03 -.984E+02 0.122E+04 -.255E+03 0.118E+03 -.125E+04 0.371E+02 -.194E+02 0.266E+02 -.435E-02 -.640E-02 0.232E-02
-.193E+03 0.107E+03 -.206E+03 0.229E+03 -.129E+03 0.197E+03 -.362E+02 0.222E+02 0.910E+01 0.218E-02 0.472E-02 -.414E-02
0.218E+03 -.984E+02 0.122E+04 -.255E+03 0.118E+03 -.125E+04 0.371E+02 -.194E+02 0.266E+02 -.435E-02 -.640E-02 0.232E-02
-.156E+00 -.810E+02 -.888E+03 0.263E+00 0.905E+02 0.919E+03 -.902E-01 -.942E+01 -.307E+02 -.288E-04 0.779E-03 -.258E-02
-.340E+02 0.231E+03 0.122E+04 0.406E+02 -.272E+03 -.125E+04 -.652E+01 0.413E+02 0.270E+02 0.371E-02 -.196E-02 0.100E-03
-.156E+00 -.810E+02 -.888E+03 0.263E+00 0.905E+02 0.919E+03 -.902E-01 -.942E+01 -.307E+02 -.288E-04 0.779E-03 -.258E-02
-.340E+02 0.231E+03 0.122E+04 0.406E+02 -.272E+03 -.125E+04 -.652E+01 0.413E+02 0.270E+02 0.371E-02 -.196E-02 0.986E-04
-.985E+01 -.215E+03 -.168E+01 0.101E+02 0.257E+03 -.273E+02 -.296E+00 -.422E+02 0.290E+02 -.258E-02 0.717E-03 -.689E-03
0.859E+02 0.691E+02 0.445E+03 -.951E+02 -.781E+02 -.414E+03 0.904E+01 0.889E+01 -.311E+02 0.106E-02 -.539E-02 0.520E-03
-.985E+01 -.215E+03 -.168E+01 0.101E+02 0.257E+03 -.273E+02 -.296E+00 -.422E+02 0.290E+02 -.258E-02 0.717E-03 -.689E-03
0.859E+02 0.691E+02 0.445E+03 -.951E+02 -.781E+02 -.414E+03 0.904E+01 0.889E+01 -.311E+02 0.106E-02 -.539E-02 0.522E-03
0.170E+03 0.149E+03 -.201E+03 -.203E+03 -.176E+03 0.189E+03 0.335E+02 0.264E+02 0.118E+02 -.166E-02 0.105E-02 -.449E-02
-.219E+03 -.134E+03 0.104E+04 0.251E+03 0.159E+03 -.105E+04 -.326E+02 -.249E+02 0.755E+01 0.201E-02 -.145E-02 -.753E-03
0.170E+03 0.149E+03 -.201E+03 -.203E+03 -.176E+03 0.189E+03 0.335E+02 0.264E+02 0.118E+02 -.166E-02 0.105E-02 -.449E-02
-.219E+03 -.134E+03 0.104E+04 0.251E+03 0.159E+03 -.105E+04 -.326E+02 -.249E+02 0.755E+01 0.201E-02 -.145E-02 -.753E-03
0.106E+02 -.494E+01 0.156E+03 -.355E+02 -.125E+02 -.178E+03 0.249E+02 0.173E+02 0.220E+02 -.832E-02 0.264E-02 0.223E-02
0.137E+02 0.146E+02 0.655E+03 -.133E+02 -.139E+02 -.623E+03 -.554E+00 -.737E+00 -.315E+02 0.615E-02 -.635E-02 -.106E-02
0.106E+02 -.494E+01 0.156E+03 -.355E+02 -.125E+02 -.178E+03 0.249E+02 0.173E+02 0.220E+02 -.832E-02 0.264E-02 0.223E-02
0.137E+02 0.146E+02 0.655E+03 -.133E+02 -.139E+02 -.623E+03 -.554E+00 -.737E+00 -.315E+02 0.615E-02 -.635E-02 -.106E-02
-.246E+02 0.771E+02 0.136E+03 0.440E+02 -.111E+03 -.122E+03 -.192E+02 0.335E+02 -.139E+02 -.149E-01 -.913E-03 -.264E-01
0.519E+02 -.485E+02 0.775E+03 -.784E+02 0.596E+02 -.767E+03 0.265E+02 -.111E+02 -.771E+01 -.283E-03 -.141E-02 0.254E-02
-.246E+02 0.771E+02 0.136E+03 0.440E+02 -.111E+03 -.122E+03 -.192E+02 0.335E+02 -.139E+02 -.149E-01 -.913E-03 -.264E-01
0.519E+02 -.485E+02 0.775E+03 -.784E+02 0.596E+02 -.767E+03 0.265E+02 -.111E+02 -.771E+01 -.283E-03 -.141E-02 0.254E-02
0.538E+02 -.303E+02 0.168E+03 -.764E+02 0.436E+02 -.140E+03 0.227E+02 -.132E+02 -.290E+02 -.799E-02 -.564E-03 -.252E-02
-.522E+02 -.179E+02 0.492E+03 0.406E+02 0.542E+01 -.462E+03 0.115E+02 0.124E+02 -.298E+02 0.908E-02 0.284E-02 -.456E-02
0.538E+02 -.303E+02 0.168E+03 -.764E+02 0.436E+02 -.140E+03 0.227E+02 -.132E+02 -.290E+02 -.799E-02 -.564E-03 -.252E-02
-.522E+02 -.179E+02 0.492E+03 0.406E+02 0.542E+01 -.462E+03 0.115E+02 0.124E+02 -.298E+02 0.908E-02 0.284E-02 -.456E-02
-.108E+01 -.211E+01 -.786E+03 -.167E+02 0.532E+01 0.813E+03 0.178E+02 -.327E+01 -.277E+02 -.113E-02 0.110E-02 -.120E-02
0.420E+02 -.244E+01 -.110E+04 -.613E+02 0.180E+02 0.113E+04 0.193E+02 -.155E+02 -.302E+02 -.149E-02 0.621E-03 0.130E-02
-.108E+01 -.211E+01 -.786E+03 -.167E+02 0.532E+01 0.813E+03 0.178E+02 -.327E+01 -.277E+02 -.113E-02 0.110E-02 -.120E-02
0.420E+02 -.244E+01 -.110E+04 -.613E+02 0.180E+02 0.113E+04 0.193E+02 -.155E+02 -.302E+02 -.149E-02 0.621E-03 0.130E-02
0.285E+01 0.422E+00 -.766E+03 0.143E+02 0.349E+01 0.793E+03 -.172E+02 -.396E+01 -.272E+02 0.132E-02 -.509E-03 0.121E-02
-.371E+02 0.908E+01 -.109E+04 0.585E+02 0.948E+01 0.112E+04 -.215E+02 -.186E+02 -.258E+02 0.101E-02 -.720E-03 -.566E-03
0.285E+01 0.422E+00 -.766E+03 0.143E+02 0.349E+01 0.793E+03 -.172E+02 -.396E+01 -.272E+02 0.132E-02 -.509E-03 0.121E-02
-.371E+02 0.908E+01 -.109E+04 0.585E+02 0.948E+01 0.112E+04 -.215E+02 -.186E+02 -.258E+02 0.101E-02 -.720E-03 -.566E-03
-.502E+02 -.156E+02 -.113E+04 0.871E+02 0.115E+02 0.111E+04 -.370E+02 0.427E+01 0.208E+02 0.194E-02 -.564E-02 0.112E-02
0.559E+01 -.102E+02 -.399E+03 -.385E+01 0.259E+02 0.423E+03 -.188E+01 -.157E+02 -.247E+02 0.380E-02 0.162E-02 -.606E-02
-.502E+02 -.156E+02 -.113E+04 0.871E+02 0.115E+02 0.111E+04 -.370E+02 0.427E+01 0.208E+02 0.194E-02 -.564E-02 0.112E-02
0.559E+01 -.102E+02 -.399E+03 -.385E+01 0.259E+02 0.423E+03 -.188E+01 -.157E+02 -.247E+02 0.380E-02 0.162E-02 -.606E-02
-.592E+01 -.721E+02 0.113E+01 0.574E+01 0.803E+02 0.134E+01 0.198E+00 -.814E+01 -.246E+01 0.248E-03 -.337E-03 -.113E-02
-.594E+01 0.238E+02 0.174E+03 0.835E+01 -.283E+02 -.178E+03 -.240E+01 0.446E+01 0.426E+01 0.434E-04 -.697E-04 0.172E-03
-.592E+01 -.721E+02 0.113E+01 0.574E+01 0.803E+02 0.134E+01 0.198E+00 -.814E+01 -.246E+01 0.248E-03 -.337E-03 -.113E-02
-.594E+01 0.238E+02 0.174E+03 0.835E+01 -.283E+02 -.178E+03 -.240E+01 0.446E+01 0.426E+01 0.435E-04 -.697E-04 0.172E-03
-.508E+02 0.227E+02 -.964E+01 0.572E+02 -.264E+02 0.130E+02 -.641E+01 0.378E+01 -.336E+01 -.223E-03 0.254E-03 -.969E-03
0.214E+02 -.932E+01 0.176E+03 -.249E+02 0.125E+02 -.180E+03 0.359E+01 -.320E+01 0.423E+01 -.885E-04 0.169E-03 -.141E-03
-.508E+02 0.227E+02 -.964E+01 0.572E+02 -.264E+02 0.130E+02 -.641E+01 0.378E+01 -.336E+01 -.223E-03 0.254E-03 -.969E-03
0.214E+02 -.932E+01 0.176E+03 -.249E+02 0.125E+02 -.180E+03 0.359E+01 -.320E+01 0.423E+01 -.886E-04 0.169E-03 -.141E-03
0.466E+02 0.166E+02 0.920E+02 -.518E+02 -.166E+02 -.978E+02 0.511E+01 0.106E+00 0.570E+01 0.945E-03 0.242E-03 0.153E-03
-.363E+02 -.213E+02 0.107E+03 0.428E+02 0.249E+02 -.106E+03 -.648E+01 -.367E+01 -.113E+01 -.303E-03 -.178E-03 -.257E-04
0.466E+02 0.166E+02 0.920E+02 -.518E+02 -.166E+02 -.978E+02 0.511E+01 0.106E+00 0.570E+01 0.945E-03 0.242E-03 0.153E-03
-.363E+02 -.213E+02 0.107E+03 0.428E+02 0.249E+02 -.106E+03 -.648E+01 -.367E+01 -.113E+01 -.303E-03 -.178E-03 -.258E-04
0.551E+01 -.603E+02 -.163E+02 -.628E+01 0.679E+02 0.197E+02 0.739E+00 -.756E+01 -.328E+01 -.863E-03 -.131E-03 -.215E-02
-.953E+01 0.308E+02 0.196E+03 0.104E+02 -.369E+02 -.201E+03 -.860E+00 0.607E+01 0.467E+01 0.219E-03 -.339E-03 -.802E-04
0.551E+01 -.603E+02 -.163E+02 -.628E+01 0.679E+02 0.197E+02 0.739E+00 -.756E+01 -.328E+01 -.863E-03 -.131E-03 -.215E-02
-.953E+01 0.308E+02 0.196E+03 0.104E+02 -.369E+02 -.201E+03 -.860E+00 0.607E+01 0.467E+01 0.219E-03 -.339E-03 -.802E-04
-.725E+02 -.128E+02 0.641E+02 0.802E+02 0.135E+02 -.663E+02 -.768E+01 -.689E+00 0.224E+01 -.104E-04 0.172E-03 -.114E-02
0.609E+01 -.790E+01 0.157E+03 -.989E+01 0.847E+01 -.162E+03 0.384E+01 -.593E+00 0.485E+01 -.276E-03 0.200E-03 -.990E-03
-.725E+02 -.128E+02 0.641E+02 0.802E+02 0.135E+02 -.663E+02 -.768E+01 -.689E+00 0.224E+01 -.104E-04 0.172E-03 -.114E-02
0.609E+01 -.790E+01 0.157E+03 -.989E+01 0.847E+01 -.162E+03 0.384E+01 -.593E+00 0.485E+01 -.276E-03 0.200E-03 -.990E-03
0.287E+02 0.273E+02 0.793E+02 -.309E+02 -.317E+02 -.832E+02 0.212E+01 0.440E+01 0.390E+01 -.430E-03 -.510E-04 -.342E-03
-.585E+02 -.308E+02 0.117E+03 0.655E+02 0.346E+02 -.119E+03 -.683E+01 -.367E+01 0.214E+01 -.157E-03 -.517E-03 -.323E-03
0.287E+02 0.273E+02 0.793E+02 -.309E+02 -.317E+02 -.832E+02 0.212E+01 0.440E+01 0.390E+01 -.430E-03 -.509E-04 -.342E-03
-.585E+02 -.308E+02 0.117E+03 0.655E+02 0.346E+02 -.119E+03 -.683E+01 -.367E+01 0.214E+01 -.157E-03 -.517E-03 -.323E-03
0.857E+00 -.195E+02 -.438E+02 -.182E+01 0.237E+02 0.381E+02 0.986E+00 -.417E+01 0.568E+01 0.726E-04 0.116E-03 -.497E-03
0.211E+02 0.591E+02 -.141E+03 -.217E+02 -.659E+02 0.138E+03 0.611E+00 0.687E+01 0.302E+01 -.195E-03 0.597E-06 0.525E-04
0.857E+00 -.195E+02 -.438E+02 -.182E+01 0.237E+02 0.381E+02 0.986E+00 -.417E+01 0.568E+01 0.726E-04 0.116E-03 -.497E-03
0.211E+02 0.591E+02 -.141E+03 -.217E+02 -.659E+02 0.138E+03 0.611E+00 0.687E+01 0.302E+01 -.195E-03 0.621E-06 0.525E-04
-.484E+02 0.169E+02 -.111E+03 0.545E+02 -.212E+02 0.110E+03 -.607E+01 0.425E+01 0.126E+01 0.968E-04 -.269E-04 -.280E-03
-.474E+02 -.191E+02 -.151E+03 0.535E+02 0.214E+02 0.148E+03 -.615E+01 -.229E+01 0.304E+01 -.519E-04 0.104E-03 0.132E-04
-.484E+02 0.169E+02 -.111E+03 0.545E+02 -.212E+02 0.110E+03 -.607E+01 0.425E+01 0.126E+01 0.968E-04 -.270E-04 -.280E-03
-.474E+02 -.191E+02 -.151E+03 0.535E+02 0.214E+02 0.148E+03 -.615E+01 -.229E+01 0.304E+01 -.519E-04 0.104E-03 0.132E-04
0.480E+02 0.172E+02 -.105E+03 -.541E+02 -.214E+02 0.104E+03 0.606E+01 0.422E+01 0.143E+01 -.855E-04 -.106E-03 -.215E-03
0.507E+02 -.165E+02 -.150E+03 -.570E+02 0.186E+02 0.147E+03 0.644E+01 -.212E+01 0.313E+01 0.165E-03 -.812E-04 0.526E-05
0.480E+02 0.172E+02 -.105E+03 -.541E+02 -.214E+02 0.104E+03 0.606E+01 0.422E+01 0.143E+01 -.855E-04 -.106E-03 -.215E-03
0.507E+02 -.165E+02 -.150E+03 -.570E+02 0.186E+02 0.147E+03 0.644E+01 -.212E+01 0.313E+01 0.165E-03 -.813E-04 0.527E-05
-.241E+01 -.133E+02 -.429E+02 0.356E+01 0.169E+02 0.377E+02 -.116E+01 -.366E+01 0.530E+01 -.241E-05 0.630E-04 -.468E-03
-.145E+02 0.665E+02 -.158E+03 0.147E+02 -.739E+02 0.156E+03 -.178E+00 0.749E+01 0.192E+01 0.131E-03 0.114E-03 -.785E-05
-.241E+01 -.133E+02 -.429E+02 0.356E+01 0.169E+02 0.377E+02 -.116E+01 -.366E+01 0.530E+01 -.240E-05 0.630E-04 -.468E-03
-.145E+02 0.665E+02 -.158E+03 0.147E+02 -.739E+02 0.156E+03 -.178E+00 0.749E+01 0.192E+01 0.131E-03 0.113E-03 -.786E-05
0.434E+02 -.672E+02 -.193E+03 -.479E+02 0.740E+02 0.193E+03 0.459E+01 -.687E+01 0.331E-01 -.217E-03 0.179E-03 0.138E-03
0.388E+02 0.120E+02 -.791E+01 -.454E+02 -.138E+02 0.426E+01 0.667E+01 0.178E+01 0.364E+01 0.332E-04 -.177E-03 -.122E-02
0.434E+02 -.672E+02 -.193E+03 -.479E+02 0.740E+02 0.193E+03 0.459E+01 -.687E+01 0.331E-01 -.217E-03 0.179E-03 0.138E-03
0.388E+02 0.120E+02 -.791E+01 -.454E+02 -.138E+02 0.426E+01 0.667E+01 0.178E+01 0.364E+01 0.331E-04 -.177E-03 -.122E-02
0.293E+02 0.489E+02 -.246E+03 -.324E+02 -.542E+02 0.252E+03 0.300E+01 0.533E+01 -.584E+01 -.151E-04 -.252E-03 0.169E-03
-.341E+02 0.205E+02 -.316E+01 0.404E+02 -.231E+02 -.118E+01 -.630E+01 0.254E+01 0.428E+01 -.151E-03 0.912E-04 -.113E-02
0.293E+02 0.489E+02 -.246E+03 -.324E+02 -.542E+02 0.252E+03 0.300E+01 0.533E+01 -.584E+01 -.151E-04 -.252E-03 0.169E-03
-.341E+02 0.205E+02 -.316E+01 0.404E+02 -.231E+02 -.118E+01 -.630E+01 0.254E+01 0.428E+01 -.151E-03 0.912E-04 -.113E-02
-----------------------------------------------------------------------------------------------
-.476E+02 0.146E+02 0.189E+03 0.192E-12 -.590E-12 -.366E-11 0.476E+02 -.145E+02 -.189E+03 -.160E-01 -.239E-01 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06122 9.75136 15.16572 -0.038018 -0.107554 0.047646
3.45598 4.80106 15.16572 -0.038018 -0.107554 0.047646
6.84067 9.17539 21.20507 -0.075743 -0.047150 0.013708
3.23543 4.22509 21.20507 -0.075743 -0.047150 0.013708
3.19496 8.21562 19.01572 -0.111494 -0.070554 -0.030762
4.06918 1.28700 12.87048 -0.241853 0.264588 -0.158376
6.80019 3.26532 19.01572 -0.111494 -0.070554 -0.030762
0.46394 6.23729 12.87048 -0.241853 0.264588 -0.158376
0.85155 2.50276 18.84128 0.131332 0.015787 0.022172
6.53688 6.93348 12.25444 0.174808 -0.143773 0.109468
4.45678 7.45306 18.84128 0.131332 0.015787 0.022172
2.93164 1.98319 12.25444 0.174808 -0.143773 0.109468
3.18286 8.68772 20.51732 0.016116 0.087204 0.023116
4.36136 -0.00657 12.25248 0.046124 -0.019225 -0.110995
6.78810 3.73743 20.51732 0.016116 0.087204 0.023116
0.75613 4.94372 12.25248 0.046124 -0.019225 -0.110995
3.11135 9.41448 18.21172 0.008852 0.018747 0.036983
3.69926 0.98896 14.35967 -0.105765 -0.023196 -0.064643
6.71658 4.46418 18.21172 0.008852 0.018747 0.036983
0.09402 5.93926 14.35967 -0.105765 -0.023196 -0.064643
2.04934 7.29010 18.83093 -0.050302 0.037226 0.022011
5.26578 2.19187 12.89911 0.007419 -0.069186 -0.006064
5.65457 2.33980 18.83093 -0.050302 0.037226 0.022011
1.66054 7.14216 12.89911 0.007419 -0.069186 -0.006064
1.06172 0.59225 16.72579 -0.021509 -0.148630 -0.021510
5.73098 8.63198 14.01880 -0.082833 0.001826 -0.016389
4.66696 5.54255 16.72579 -0.021509 -0.148630 -0.021510
2.12575 3.68169 14.01880 -0.082833 0.001826 -0.016389
1.69702 5.00518 16.33054 0.186752 0.016485 0.045663
4.96597 4.66257 13.88829 -0.025989 0.003087 0.007826
5.30226 0.05488 16.33054 0.186752 0.016485 0.045663
1.36073 9.61286 13.88829 -0.025989 0.003087 0.007826
0.58962 7.84779 16.00991 0.081832 0.017551 -0.053207
6.90002 1.96498 14.82149 -0.033962 -0.085616 0.101642
4.19486 2.89750 16.00991 0.081832 0.017551 -0.053207
3.29479 6.91528 14.82149 -0.033962 -0.085616 0.101642
1.17245 0.62235 20.69527 0.026705 -0.077993 -0.001014
1.10290 7.84231 21.96148 0.030262 0.004501 -0.099003
4.77768 5.57265 20.69527 0.026705 -0.077993 -0.001014
4.70813 2.89201 21.96148 0.030262 0.004501 -0.099003
1.64346 5.52989 20.67075 -0.061066 -0.064947 -0.231108
1.72023 2.96261 21.97937 0.007182 0.023265 -0.056694
5.24870 0.57960 20.67075 -0.061066 -0.064947 -0.231108
5.32547 7.91291 21.97937 0.007182 0.023265 -0.056694
3.13991 5.23399 23.10273 -0.059021 0.124217 -0.031383
3.26123 3.44883 19.34911 -0.126266 0.039849 0.078415
6.74515 0.28369 23.10273 -0.059021 0.124217 -0.031383
6.86646 8.39912 19.34911 -0.126266 0.039849 0.078415
1.05956 1.51734 17.01725 -0.007867 0.071313 -0.025250
6.10976 7.95008 13.36731 0.015535 -0.036837 -0.006990
4.66480 6.46764 17.01725 -0.007867 0.071313 -0.025250
2.50452 2.99979 13.36731 0.015535 -0.036837 -0.006990
1.83500 0.15778 17.14133 -0.016389 0.009634 0.006617
5.16364 9.15303 13.34640 0.053559 -0.018316 0.062315
5.44023 5.10808 17.14133 -0.016389 0.009634 0.006617
1.55841 4.20273 13.34640 0.053559 -0.018316 0.062315
1.02867 5.01524 15.59129 -0.065091 0.124131 -0.042881
5.83090 5.13124 14.02895 0.009221 -0.029548 -0.017944
4.63391 0.06494 15.59129 -0.065091 0.124131 -0.042881
2.22567 0.18094 14.02895 0.009221 -0.029548 -0.017944
1.60269 5.90291 16.70438 -0.003555 -0.037269 0.083987
5.09514 3.87694 13.29603 0.038911 0.005197 0.032837
5.20792 0.95261 16.70438 -0.003555 -0.037269 0.083987
1.48991 8.82723 13.29603 0.038911 0.005197 0.032837
1.53033 7.92577 15.72971 -0.049446 0.011100 0.063110
6.26971 2.06602 14.01734 0.021166 -0.022628 -0.094287
5.13557 2.97547 15.72971 -0.049446 0.011100 0.063110
2.66447 7.01632 14.01734 0.021166 -0.022628 -0.094287
0.27021 7.12055 15.35411 -0.027064 0.072125 0.028738
0.52196 2.41305 14.54804 0.094730 0.070493 -0.009420
3.87545 2.17026 15.35411 -0.027064 0.072125 0.028738
4.12720 7.36335 14.54804 0.094730 0.070493 -0.009420
1.04104 1.21061 19.88564 0.012364 -0.018549 0.007266
1.02951 6.93718 21.54953 0.016332 0.061176 0.080585
4.64628 6.16091 19.88564 0.012364 -0.018549 0.007266
4.63474 1.98688 21.54953 0.016332 0.061176 0.080585
1.97421 0.05878 20.51443 0.032470 0.033495 -0.050187
1.95307 8.15179 21.52476 -0.075117 0.007587 0.052485
5.57944 5.00907 20.51443 0.032470 0.033495 -0.050187
5.55831 3.20149 21.52476 -0.075117 0.007587 0.052485
0.84357 4.97076 20.46936 0.021555 0.057510 0.039562
0.86216 3.23741 21.54932 0.057155 0.041995 0.012180
4.44881 0.02047 20.46936 0.021555 0.057510 0.039562
4.46739 8.18770 21.54932 0.057155 0.041995 0.012180
1.81624 6.10483 19.84179 0.000585 -0.036530 0.114172
1.73902 2.00549 21.71929 0.023620 0.024040 0.026877
5.42147 1.15453 19.84179 0.000585 -0.036530 0.114172
5.34426 6.95578 21.71929 0.023620 0.024040 0.026877
2.57758 6.03523 23.11391 0.083128 -0.108941 -0.020181
2.42016 3.21425 18.88308 0.059012 -0.000640 0.017963
6.18281 1.08493 23.11391 0.083128 -0.108941 -0.020181
6.02540 8.16455 18.88308 0.059012 -0.000640 0.017963
6.37838 9.58888 23.77835 -0.021665 -0.040682 0.050260
0.42405 8.08217 18.82141 0.043291 -0.036368 -0.039317
2.77314 4.63858 23.77835 -0.021665 -0.040682 0.050260
4.02929 3.13188 18.82141 0.043291 -0.036368 -0.039317
-----------------------------------------------------------------------------------
total drift: 0.002954 0.003577 -0.000309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2180763046 eV
energy without entropy= -505.2180763046 energy(sigma->0) = -505.21807630
d Force = 0.4794174E-02[ 0.430E-03, 0.916E-02] d Energy = 0.4921718E-02-0.128E-03
d Force =-0.3958793E+01[-0.386E+01,-0.405E+01] d Ewald =-0.3958759E+01-0.335E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4425972E-02 (-0.3460400E+00)
number of electron 320.0000007 magnetization
augmentation part 24.2957374 magnetization
free energy = -0.499782071664E+03 energy without entropy= -0.499782071664E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6198339E-02 (-0.6891135E-02)
number of electron 320.0000007 magnetization
augmentation part 24.2960436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
0.9493
free energy = -0.499788270003E+03 energy without entropy= -0.499788270003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4549128E-03 (-0.1341882E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2960019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
0.9515 2.1919
free energy = -0.499787815090E+03 energy without entropy= -0.499787815090E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9108898E-04 (-0.1643973E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2962280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.2081 0.8499 0.8499
free energy = -0.499787724001E+03 energy without entropy= -0.499787724001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2394496E-04 (-0.2988303E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2961436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.3338 0.8701 0.9655 0.9655
free energy = -0.499787700056E+03 energy without entropy= -0.499787700056E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 67( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2753513E-05 (-0.6528862E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2961436 magnetization
free energy = -0.499787697302E+03 energy without entropy= -0.499787697302E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5961 2 -41.5961 3 -44.4585 4 -44.4585 5 -99.8148
6 -96.6288 7 -99.8148 8 -96.6288 9 -79.5631 10 -76.0839
11 -79.5631 12 -76.0839 13 -79.9275 14 -76.1632 15 -79.9275
16 -76.1632 17 -79.1556 18 -76.6500 19 -79.1556 20 -76.6500
21 -79.5070 22 -76.4512 23 -79.5070 24 -76.4512 25 -78.4824
26 -76.7862 27 -78.4824 28 -76.7862 29 -78.0196 30 -76.9865
31 -78.0196 32 -76.9865 33 -77.6943 34 -77.3925 35 -77.6943
36 -77.3925 37 -80.5815 38 -80.4327 39 -80.5815 40 -80.4327
41 -80.5409 42 -80.3473 43 -80.5409 44 -80.3473 45 -81.2904
46 -79.6870 47 -81.2904 48 -79.6870 49 -42.4328 50 -39.8011
51 -42.4328 52 -39.8011 53 -42.1658 54 -39.7424 55 -42.1658
56 -39.7424 57 -41.2027 58 -40.3417 59 -41.2027 60 -40.3417
61 -41.9530 62 -40.3346 63 -41.9530 64 -40.3346 65 -41.6022
66 -40.0984 67 -41.6022 68 -40.0984 69 -40.4422 70 -41.0426
71 -40.4422 72 -41.0426 73 -43.5122 74 -43.9029 75 -43.5122
76 -43.9029 77 -43.9355 78 -43.7610 79 -43.9355 80 -43.7610
81 -43.9566 82 -43.7786 83 -43.9566 84 -43.7786 85 -43.2521
86 -43.8309 87 -43.2521 88 -43.8309 89 -45.0300 90 -43.0152
91 -45.0300 92 -43.0152 93 -45.1171 94 -43.0757 95 -45.1171
96 -43.0757
E-fermi : -2.1898 XC(G=0): -4.1910 alpha+bet : -3.1374
Fermi energy: -2.1897839214
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2733 2.00000
2 -28.2549 2.00000
3 -25.9939 2.00000
4 -25.9797 2.00000
5 -25.4828 2.00000
6 -25.3929 2.00000
7 -25.3189 2.00000
8 -25.2317 2.00000
9 -25.1705 2.00000
10 -25.0961 2.00000
11 -25.0715 2.00000
12 -24.9389 2.00000
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16 -24.3888 2.00000
17 -24.1258 2.00000
18 -24.1194 2.00000
19 -24.0991 2.00000
20 -24.0613 2.00000
21 -23.8772 2.00000
22 -23.7908 2.00000
23 -23.2175 2.00000
24 -23.1947 2.00000
25 -22.8125 2.00000
26 -22.7993 2.00000
27 -22.3698 2.00000
28 -22.3416 2.00000
29 -22.0089 2.00000
30 -22.0047 2.00000
31 -21.7127 2.00000
32 -21.6497 2.00000
33 -21.5848 2.00000
34 -21.4372 2.00000
35 -21.0315 2.00000
36 -20.8857 2.00000
37 -20.8178 2.00000
38 -20.6610 2.00000
39 -20.6598 2.00000
40 -20.6089 2.00000
41 -14.5539 2.00000
42 -14.1983 2.00000
43 -13.8000 2.00000
44 -13.7618 2.00000
45 -13.6142 2.00000
46 -13.4970 2.00000
47 -13.2531 2.00000
48 -12.9305 2.00000
49 -12.6613 2.00000
50 -12.6498 2.00000
51 -12.5989 2.00000
52 -12.5361 2.00000
53 -12.3600 2.00000
54 -12.3256 2.00000
55 -11.7245 2.00000
56 -11.6230 2.00000
57 -11.5434 2.00000
58 -11.5064 2.00000
59 -11.5006 2.00000
60 -11.2915 2.00000
61 -11.1632 2.00000
62 -11.0114 2.00000
63 -10.9417 2.00000
64 -10.9170 2.00000
65 -10.6851 2.00000
66 -10.5519 2.00000
67 -10.4980 2.00000
68 -10.3976 2.00000
69 -10.3680 2.00000
70 -10.2974 2.00000
71 -10.2509 2.00000
72 -10.1590 2.00000
73 -10.1566 2.00000
74 -10.0508 2.00000
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77 -9.8793 2.00000
78 -9.7978 2.00000
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84 -9.4106 2.00000
85 -9.1680 2.00000
86 -8.9774 2.00000
87 -8.6690 2.00000
88 -8.6418 2.00000
89 -8.5311 2.00000
90 -8.4362 2.00000
91 -8.4077 2.00000
92 -8.2930 2.00000
93 -8.2648 2.00000
94 -8.2253 2.00000
95 -8.1149 2.00000
96 -8.1143 2.00000
97 -8.0288 2.00000
98 -7.9744 2.00000
99 -7.8273 2.00000
100 -7.7793 2.00000
101 -7.7323 2.00000
102 -7.7139 2.00000
103 -7.6943 2.00000
104 -7.6846 2.00000
105 -7.6724 2.00000
106 -7.6096 2.00000
107 -7.6004 2.00000
108 -7.5901 2.00000
109 -7.5183 2.00000
110 -7.4981 2.00000
111 -7.4758 2.00000
112 -7.3082 2.00000
113 -7.2904 2.00000
114 -7.2854 2.00000
115 -7.2458 2.00000
116 -7.2360 2.00000
117 -7.1352 2.00000
118 -7.0094 2.00000
119 -6.9933 2.00000
120 -6.7701 2.00000
121 -6.6861 2.00000
122 -6.6804 2.00000
123 -6.5191 2.00000
124 -6.4940 2.00000
125 -6.4701 2.00000
126 -6.2179 2.00000
127 -6.1479 2.00000
128 -6.0077 2.00000
129 -5.9892 2.00000
130 -5.9262 2.00000
131 -5.8230 2.00000
132 -5.7406 2.00000
133 -5.3710 2.00000
134 -5.3378 2.00000
135 -5.3249 2.00000
136 -5.1933 2.00000
137 -5.1515 2.00000
138 -5.0545 2.00000
139 -5.0230 2.00000
140 -4.8474 2.00000
141 -4.7909 2.00000
142 -4.7583 2.00000
143 -4.6176 2.00000
144 -4.5823 2.00000
145 -4.4644 2.00000
146 -4.3840 2.00000
147 -4.3523 2.00000
148 -4.3247 2.00000
149 -4.3131 2.00000
150 -4.2214 2.00000
151 -4.0963 2.00000
152 -4.0652 2.00000
153 -3.8204 2.00000
154 -3.7332 2.00000
155 -2.8874 2.00000
156 -2.8713 2.00000
157 -2.8127 2.00000
158 -2.7380 2.00000
159 -2.5304 2.00000
160 -2.5254 2.00000
161 -1.1558 0.00000
162 0.1264 0.00000
163 0.3154 0.00000
164 0.7588 0.00000
165 1.3287 0.00000
166 1.5396 0.00000
167 1.9607 0.00000
168 2.1182 0.00000
169 2.2026 0.00000
170 2.2702 0.00000
171 2.3254 0.00000
172 2.5242 0.00000
173 2.6954 0.00000
174 2.7066 0.00000
175 2.9141 0.00000
176 3.0274 0.00000
177 3.0736 0.00000
178 3.1144 0.00000
179 3.1635 0.00000
180 3.2663 0.00000
181 3.3239 0.00000
182 3.3858 0.00000
183 3.5325 0.00000
184 3.5937 0.00000
185 3.6381 0.00000
186 3.8327 0.00000
187 3.8767 0.00000
188 3.8911 0.00000
189 3.9133 0.00000
190 4.0375 0.00000
191 4.0464 0.00000
192 4.1140 0.00000
193 4.2182 0.00000
194 4.2368 0.00000
195 4.4057 0.00000
196 4.4123 0.00000
197 4.4179 0.00000
198 4.5912 0.00000
199 4.6583 0.00000
200 4.8247 0.00000
201 4.9519 0.00000
202 5.0954 0.00000
203 5.1442 0.00000
204 5.1756 0.00000
205 5.2621 0.00000
206 5.3136 0.00000
207 5.3509 0.00000
208 5.4079 0.00000
209 5.4858 0.00000
210 5.5079 0.00000
211 5.5227 0.00000
212 5.5903 0.00000
213 5.6173 0.00000
214 5.6557 0.00000
215 5.6730 0.00000
216 5.7372 0.00000
217 5.8237 0.00000
218 5.8444 0.00000
219 5.8772 0.00000
220 5.9775 0.00000
221 6.0200 0.00000
222 6.0310 0.00000
223 6.0580 0.00000
224 6.1774 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2666 2.00000
2 -28.2573 2.00000
3 -25.9896 2.00000
4 -25.9825 2.00000
5 -25.4667 2.00000
6 -25.4247 2.00000
7 -25.2932 2.00000
8 -25.2514 2.00000
9 -25.1228 2.00000
10 -25.0894 2.00000
11 -25.0771 2.00000
12 -25.0090 2.00000
13 -24.8355 2.00000
14 -24.8041 2.00000
15 -24.4411 2.00000
16 -24.4348 2.00000
17 -24.1872 2.00000
18 -24.1722 2.00000
19 -23.9626 2.00000
20 -23.9443 2.00000
21 -23.8577 2.00000
22 -23.7957 2.00000
23 -23.2122 2.00000
24 -23.2006 2.00000
25 -22.8098 2.00000
26 -22.8032 2.00000
27 -22.3606 2.00000
28 -22.3466 2.00000
29 -22.0310 2.00000
30 -22.0276 2.00000
31 -21.6999 2.00000
32 -21.6254 2.00000
33 -21.5658 2.00000
34 -21.4748 2.00000
35 -20.9640 2.00000
36 -20.9005 2.00000
37 -20.7887 2.00000
38 -20.6936 2.00000
39 -20.6562 2.00000
40 -20.6404 2.00000
41 -14.5313 2.00000
42 -14.3714 2.00000
43 -13.7903 2.00000
44 -13.7701 2.00000
45 -13.6132 2.00000
46 -13.5448 2.00000
47 -13.1243 2.00000
48 -13.0082 2.00000
49 -12.8597 2.00000
50 -12.8494 2.00000
51 -12.5445 2.00000
52 -12.5231 2.00000
53 -12.2755 2.00000
54 -12.2250 2.00000
55 -11.6908 2.00000
56 -11.6872 2.00000
57 -11.4189 2.00000
58 -11.4129 2.00000
59 -11.3138 2.00000
60 -11.2600 2.00000
61 -11.2018 2.00000
62 -11.0106 2.00000
63 -10.9581 2.00000
64 -10.9370 2.00000
65 -10.6491 2.00000
66 -10.5398 2.00000
67 -10.4376 2.00000
68 -10.4267 2.00000
69 -10.3116 2.00000
70 -10.2680 2.00000
71 -10.2301 2.00000
72 -10.1701 2.00000
73 -10.0673 2.00000
74 -10.0160 2.00000
75 -9.9019 2.00000
76 -9.8800 2.00000
77 -9.8499 2.00000
78 -9.8275 2.00000
79 -9.8176 2.00000
80 -9.7263 2.00000
81 -9.5468 2.00000
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83 -9.4785 2.00000
84 -9.3682 2.00000
85 -9.1910 2.00000
86 -9.1032 2.00000
87 -8.6302 2.00000
88 -8.5913 2.00000
89 -8.5082 2.00000
90 -8.4633 2.00000
91 -8.3794 2.00000
92 -8.3626 2.00000
93 -8.1931 2.00000
94 -8.1402 2.00000
95 -8.0915 2.00000
96 -8.0512 2.00000
97 -8.0424 2.00000
98 -7.9719 2.00000
99 -7.8790 2.00000
100 -7.8099 2.00000
101 -7.7962 2.00000
102 -7.7842 2.00000
103 -7.7440 2.00000
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112 -7.4323 2.00000
113 -7.2944 2.00000
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115 -7.2635 2.00000
116 -7.2467 2.00000
117 -7.0896 2.00000
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119 -6.8946 2.00000
120 -6.8014 2.00000
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122 -6.5774 2.00000
123 -6.5552 2.00000
124 -6.5068 2.00000
125 -6.4679 2.00000
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128 -6.0801 2.00000
129 -5.9619 2.00000
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131 -5.8635 2.00000
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157 -2.7933 2.00000
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160 -2.5284 2.00000
161 -0.7875 0.00000
162 -0.0401 0.00000
163 0.6640 0.00000
164 0.8973 0.00000
165 1.0320 0.00000
166 1.5948 0.00000
167 1.7368 0.00000
168 1.9477 0.00000
169 2.0754 0.00000
170 2.2309 0.00000
171 2.4333 0.00000
172 2.6069 0.00000
173 2.6914 0.00000
174 2.7620 0.00000
175 2.8261 0.00000
176 2.9456 0.00000
177 3.0916 0.00000
178 3.1191 0.00000
179 3.2762 0.00000
180 3.3609 0.00000
181 3.3724 0.00000
182 3.4401 0.00000
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185 3.6916 0.00000
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187 3.7553 0.00000
188 3.8679 0.00000
189 3.9897 0.00000
190 4.1151 0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288416
Edisp (eV): -5.44197
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81465.80769 81977.92653-88565.69165 -504.56114 231.41202 583.72194
Hartree 86254.03189 86638.02629-80752.55788 -327.82978 99.45325 327.36768
E(xc) -1471.46954 -1470.73303 -1474.06338 -0.73315 0.50476 1.79440
Local ************************164960.72779 813.34565 -292.02136 -865.44675
n-local -841.70711 -836.03671 -859.41465 -2.78595 -2.34439 2.16997
augment 208.11225 208.25395 219.51207 1.04535 -2.60737 -2.72242
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.84108 -6.91921 -5.95036 0.13627 -0.06406 0.05272
-------------------------------------------------------------------------------------
Total 5.77859 2.58597 -1.36569 -3.12154 1.10010 0.03511
in kB 4.98809 2.23221 -1.17886 -2.69452 0.94961 0.03031
external pressure = 2.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.496E+02 0.153E+02 0.189E+03 0.213E-13 0.291E-12 -.192E-11 0.496E+02 -.152E+02 -.189E+03 -.233E-01 -.391E-01 -.830E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.05923 9.75004 15.16748 -0.032679 -0.098551 0.040784
3.45400 4.79974 15.16748 -0.032679 -0.098551 0.040784
6.84007 9.17486 21.20555 -0.070853 -0.038639 0.004390
3.23484 4.22456 21.20555 -0.070853 -0.038639 0.004390
3.19503 8.21574 19.01671 -0.083759 -0.049534 -0.037181
4.07052 1.28512 12.86922 -0.191906 0.127559 -0.106439
6.80027 3.26545 19.01671 -0.083759 -0.049534 -0.037181
0.46529 6.23542 12.86922 -0.191906 0.127559 -0.106439
0.85395 2.50611 18.84215 0.091266 0.002479 0.028573
6.53674 6.92714 12.25623 0.115062 -0.084975 0.057050
4.45919 7.45640 18.84215 0.091266 0.002479 0.028573
2.93150 1.97684 12.25623 0.115062 -0.084975 0.057050
3.18285 8.68913 20.51756 0.009462 0.070890 0.044736
4.36492 -0.00893 12.25087 0.039957 0.020833 -0.093859
6.78808 3.73884 20.51756 0.009462 0.070890 0.044736
0.75968 4.94137 12.25087 0.039957 0.020833 -0.093859
3.11041 9.41508 18.21403 0.003454 0.036037 0.010497
3.69977 0.98492 14.35927 -0.098992 -0.011997 -0.073686
6.71565 4.46479 18.21403 0.003454 0.036037 0.010497
0.09453 5.93522 14.35927 -0.098992 -0.011997 -0.073686
2.04936 7.29040 18.83125 -0.030050 0.028036 0.025446
5.26583 2.18997 12.89948 0.018442 -0.044739 -0.009505
5.65459 2.34010 18.83125 -0.030050 0.028036 0.025446
1.66060 7.14027 12.89948 0.018442 -0.044739 -0.009505
1.05655 0.59054 16.73081 -0.031326 -0.116066 -0.014852
5.73298 8.62960 14.01843 -0.072349 -0.020207 -0.032143
4.66178 5.54084 16.73081 -0.031326 -0.116066 -0.014852
2.12774 3.67930 14.01843 -0.072349 -0.020207 -0.032143
1.69221 5.00695 16.32266 0.171436 0.038312 0.046555
4.96531 4.66197 13.89012 -0.013496 0.017558 0.020172
5.29744 0.05666 16.32266 0.171436 0.038312 0.046555
1.36007 9.61227 13.89012 -0.013496 0.017558 0.020172
0.58852 7.84779 16.01042 0.075719 0.048947 -0.016230
6.90256 1.96536 14.82229 -0.041414 -0.074227 0.073774
4.19375 2.89749 16.01042 0.075719 0.048947 -0.016230
3.29733 6.91566 14.82229 -0.041414 -0.074227 0.073774
1.17220 0.62199 20.69518 0.032446 -0.073670 -0.003422
1.10298 7.84253 21.96092 -0.001122 0.023723 -0.062897
4.77744 5.57228 20.69518 0.032446 -0.073670 -0.003422
4.70821 2.89223 21.96092 -0.001122 0.023723 -0.062897
1.64350 5.52913 20.66947 -0.039978 -0.056403 -0.193688
1.72044 2.96256 21.97829 0.028625 0.022828 -0.037684
5.24873 0.57884 20.66947 -0.039978 -0.056403 -0.193688
5.32567 7.91285 21.97829 0.028625 0.022828 -0.037684
3.14027 5.23369 23.10232 -0.082761 0.099632 0.005701
3.26121 3.45067 19.34935 -0.082352 0.024371 0.053443
6.74550 0.28339 23.10232 -0.082761 0.099632 0.005701
6.86645 8.40097 19.34935 -0.082352 0.024371 0.053443
1.06110 1.51951 17.01149 -0.012493 0.047350 -0.036545
6.11222 7.94652 13.36813 0.003688 -0.020518 0.005800
4.66634 6.46980 17.01149 -0.012493 0.047350 -0.036545
2.50699 2.99622 13.36813 0.003688 -0.020518 0.005800
1.83254 0.15904 17.14371 -0.002951 -0.003270 0.013074
5.16672 9.15012 13.34476 0.048823 -0.013265 0.060039
5.43778 5.10934 17.14371 -0.002951 -0.003270 0.013074
1.56148 4.19983 13.34476 0.048823 -0.013265 0.060039
1.02605 5.03341 15.57968 -0.058335 0.109203 -0.041960
5.83163 5.12887 14.03110 0.000606 -0.027212 -0.017202
4.63129 0.08311 15.57968 -0.058335 0.109203 -0.041960
2.22639 0.17858 14.03110 0.000606 -0.027212 -0.017202
1.60204 5.90061 16.70736 0.006514 -0.049365 0.087875
5.09489 3.87714 13.29800 0.035663 -0.009677 0.021571
5.20728 0.95032 16.70736 0.006514 -0.049365 0.087875
1.48965 8.82743 13.29800 0.035663 -0.009677 0.021571
1.52938 7.92661 15.73212 -0.038959 0.005452 0.054931
6.27201 2.06606 14.01789 0.034985 -0.026411 -0.072470
5.13462 2.97632 15.73212 -0.038959 0.005452 0.054931
2.66677 7.01636 14.01789 0.034985 -0.026411 -0.072470
0.26909 7.12201 15.35660 -0.033564 0.043263 -0.000838
0.52391 2.41509 14.54840 0.085834 0.063371 -0.004323
3.87433 2.17172 15.35660 -0.033564 0.043263 -0.000838
4.12914 7.36538 14.54840 0.085834 0.063371 -0.004323
1.04108 1.21050 19.88577 0.012022 -0.018860 0.006656
1.02923 6.93790 21.55053 0.014905 0.028261 0.062271
4.64631 6.16079 19.88577 0.012022 -0.018860 0.006656
4.63447 1.98761 21.55053 0.014905 0.028261 0.062271
1.97484 0.05941 20.51409 0.026025 0.031947 -0.047976
1.95216 8.15201 21.52472 -0.040756 0.018821 0.035499
5.58008 5.00970 20.51409 0.026025 0.031947 -0.047976
5.55739 3.20171 21.52472 -0.040756 0.018821 0.035499
0.84304 4.97142 20.46954 0.004715 0.044812 0.026170
0.86272 3.23790 21.54946 0.033413 0.047648 -0.000429
4.44828 0.02113 20.46954 0.004715 0.044812 0.026170
4.46796 8.18819 21.54946 0.033413 0.047648 -0.000429
1.81699 6.10495 19.84215 -0.003853 -0.032718 0.096178
1.73877 2.00553 21.71852 0.022222 0.015405 0.023407
5.42223 1.15465 19.84215 -0.003853 -0.032718 0.096178
5.34401 6.95583 21.71852 0.022222 0.015405 0.023407
2.57576 6.03350 23.11514 0.088180 -0.108800 -0.025206
2.42088 3.21417 18.88383 0.032931 0.001664 0.017415
6.18100 1.08320 23.11514 0.088180 -0.108800 -0.025206
6.02611 8.16446 18.88383 0.032931 0.001664 0.017415
6.37883 9.58652 23.77750 -0.002969 -0.016940 0.021562
0.42319 8.08307 18.81993 0.030521 -0.022355 -0.015034
2.77359 4.63623 23.77750 -0.002969 -0.016940 0.021562
4.02842 3.13278 18.81993 0.030521 -0.022355 -0.015034
-----------------------------------------------------------------------------------
total drift: -0.004742 0.003226 -0.000136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2296675389 eV
energy without entropy= -505.2296675389 energy(sigma->0) = -505.22966754
d Force = 0.1155011E-01[ 0.102E-01, 0.129E-01] d Energy = 0.1159123E-01-0.411E-04
d Force =-0.5895287E+01[-0.584E+01,-0.595E+01] d Ewald =-0.5895172E+01-0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011591 1 .order -0.011550 -0.012889 -0.010211
(g-gl).g = 0.669E-01 g.g = 0.694E-01 gl.gl = 0.518E-01
g(Force) = 0.694E-01 g(Stress)= 0.000E+00 ortho = 0.134E-02
gamma = 1.29010
trial = 0.18125
opt step = 0.69250 (harmonic = 0.87252) maximal distance =0.06942969
next E = -505.244992 (d E = -0.02692)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3214399E-01 (-0.2737230E+01)
number of electron 319.9999999 magnetization
augmentation part 24.2989084 magnetization
free energy = -0.499755556061E+03 energy without entropy= -0.499755556061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.4907113E-01 (-0.5458766E-01)
number of electron 319.9999999 magnetization
augmentation part 24.3032624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
0.9465
free energy = -0.499804627194E+03 energy without entropy= -0.499804627194E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.3923292E-02 (-0.1040228E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3005533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
0.9478 2.1420
free energy = -0.499800703902E+03 energy without entropy= -0.499800703902E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8704255E-03 (-0.1148868E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3001025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.1583 0.9090 0.9090
free energy = -0.499799833477E+03 energy without entropy= -0.499799833477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1300985E-03 (-0.2108878E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3002118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.3223 0.8666 1.0132 1.0132
free energy = -0.499799703378E+03 energy without entropy= -0.499799703378E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5250793E-05 (-0.3436651E-04)
number of electron 319.9999999 magnetization
augmentation part 24.3001127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.3953 1.1076 1.1076 1.0044 1.0044
free energy = -0.499799708629E+03 energy without entropy= -0.499799708629E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 68( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3171997E-05 (-0.2067480E-05)
number of electron 319.9999999 magnetization
augmentation part 24.3001127 magnetization
free energy = -0.499799705457E+03 energy without entropy= -0.499799705457E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5849 2 -41.5849 3 -44.4384 4 -44.4384 5 -99.7845
6 -96.6394 7 -99.7845 8 -96.6394 9 -79.5279 10 -76.1360
11 -79.5279 12 -76.1360 13 -79.8963 14 -76.1434 15 -79.8963
16 -76.1434 17 -79.1096 18 -76.6451 19 -79.1096 20 -76.6451
21 -79.4956 22 -76.4788 23 -79.4956 24 -76.4788 25 -78.4815
26 -76.7801 27 -78.4815 28 -76.7801 29 -77.9375 30 -76.9872
31 -77.9375 32 -76.9872 33 -77.7374 34 -77.3760 35 -77.7374
36 -77.3760 37 -80.5576 38 -80.4401 39 -80.5576 40 -80.4401
41 -80.5142 42 -80.3469 43 -80.5142 44 -80.3469 45 -81.2921
46 -79.6640 47 -81.2921 48 -79.6640 49 -42.3974 50 -39.8091
51 -42.3974 52 -39.8091 53 -42.1665 54 -39.7330 55 -42.1665
56 -39.7330 57 -41.0269 58 -40.3199 59 -41.0269 60 -40.3199
61 -41.8908 62 -40.3672 63 -41.8908 64 -40.3672 65 -41.6397
66 -40.0951 67 -41.6397 68 -40.0951 69 -40.5502 70 -41.0088
71 -40.5502 72 -41.0088 73 -43.4920 74 -43.9404 75 -43.4920
76 -43.9404 77 -43.9014 78 -43.7874 79 -43.9014 80 -43.7874
81 -43.9480 82 -43.7921 83 -43.9480 84 -43.7921 85 -43.2470
86 -43.8315 87 -43.2470 88 -43.8315 89 -45.0275 90 -43.0012
91 -45.0275 92 -43.0012 93 -45.0876 94 -43.0418 95 -45.0876
96 -43.0418
E-fermi : -2.2956 XC(G=0): -4.2004 alpha+bet : -3.1374
Fermi energy: -2.2955995271
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.2264 2.00000
3 -25.9852 2.00000
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61 -11.1773 2.00000
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158 -2.7534 2.00000
159 -2.5462 2.00000
160 -2.5442 2.00000
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162 0.1136 0.00000
163 0.3209 0.00000
164 0.7573 0.00000
165 1.3324 0.00000
166 1.5334 0.00000
167 1.9630 0.00000
168 2.1117 0.00000
169 2.2156 0.00000
170 2.2825 0.00000
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172 2.5050 0.00000
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180 3.3114 0.00000
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192 4.1344 0.00000
193 4.2240 0.00000
194 4.2404 0.00000
195 4.3872 0.00000
196 4.4195 0.00000
197 4.4342 0.00000
198 4.5859 0.00000
199 4.6494 0.00000
200 4.8347 0.00000
201 4.9481 0.00000
202 5.0792 0.00000
203 5.1347 0.00000
204 5.1704 0.00000
205 5.2617 0.00000
206 5.3001 0.00000
207 5.3355 0.00000
208 5.3943 0.00000
209 5.4792 0.00000
210 5.4994 0.00000
211 5.5391 0.00000
212 5.5858 0.00000
213 5.6077 0.00000
214 5.6671 0.00000
215 5.6704 0.00000
216 5.7494 0.00000
217 5.8301 0.00000
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220 6.0015 0.00000
221 6.0243 0.00000
222 6.0258 0.00000
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224 6.1744 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -28.2288 2.00000
3 -25.9808 2.00000
4 -25.9735 2.00000
5 -25.4645 2.00000
6 -25.4223 2.00000
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35 -20.9915 2.00000
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37 -20.8224 2.00000
38 -20.7273 2.00000
39 -20.6414 2.00000
40 -20.6232 2.00000
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44 -13.7481 2.00000
45 -13.6019 2.00000
46 -13.5365 2.00000
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48 -12.9988 2.00000
49 -12.8445 2.00000
50 -12.8321 2.00000
51 -12.5549 2.00000
52 -12.5215 2.00000
53 -12.2683 2.00000
54 -12.2179 2.00000
55 -11.6623 2.00000
56 -11.6616 2.00000
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60 -11.2591 2.00000
61 -11.2087 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288482
Edisp (eV): -5.44638
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81495.39969 81985.64414-88587.00358 -506.31972 227.64321 593.61800
Hartree 86275.19539 86654.77413-80770.97166 -331.11206 99.93100 331.63542
E(xc) -1471.53019 -1470.85925 -1474.19265 -0.71833 0.45693 1.82033
Local ************************164999.58335 819.32116 -290.17527 -879.12801
n-local -841.32570 -836.40870 -859.66282 -2.87022 -2.34804 2.38339
augment 208.04449 208.32821 219.58402 0.97937 -2.54866 -2.70920
Kinetic 6083.56541 6078.13805 6264.99248 17.36863 -32.11598 -47.11309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83934 -6.91292 -5.94816 0.13289 -0.07195 0.06283
-------------------------------------------------------------------------------------
Total 6.12724 3.05644 -0.88038 -3.21827 0.77124 0.56969
in kB 5.28905 2.63833 -0.75995 -2.77802 0.66574 0.49176
external pressure = 2.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.634E+01 -.805E+01 0.157E+03 -.101E+02 0.860E+01 -.162E+03 0.384E+01 -.585E+00 0.485E+01 -.590E-03 0.326E-04 -.245E-02
0.296E+02 0.286E+02 0.803E+02 -.319E+02 -.332E+02 -.844E+02 0.223E+01 0.461E+01 0.408E+01 -.469E-03 0.297E-04 -.180E-02
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0.441E+02 -.667E+02 -.194E+03 -.486E+02 0.735E+02 0.194E+03 0.465E+01 -.681E+01 -.234E-01 -.124E-03 -.125E-04 0.213E-02
0.385E+02 0.126E+02 -.780E+01 -.452E+02 -.145E+02 0.413E+01 0.668E+01 0.185E+01 0.365E+01 0.320E-03 -.551E-04 -.797E-03
0.441E+02 -.667E+02 -.194E+03 -.486E+02 0.735E+02 0.194E+03 0.465E+01 -.681E+01 -.234E-01 -.124E-03 -.125E-04 0.213E-02
0.385E+02 0.126E+02 -.780E+01 -.452E+02 -.145E+02 0.413E+01 0.668E+01 0.185E+01 0.365E+01 0.321E-03 -.552E-04 -.797E-03
0.290E+02 0.491E+02 -.246E+03 -.319E+02 -.543E+02 0.251E+03 0.295E+01 0.531E+01 -.574E+01 -.113E-03 -.598E-04 0.181E-02
-.337E+02 0.208E+02 -.257E+01 0.399E+02 -.234E+02 -.171E+01 -.621E+01 0.254E+01 0.430E+01 -.167E-03 -.120E-03 -.122E-02
0.290E+02 0.491E+02 -.246E+03 -.319E+02 -.543E+02 0.251E+03 0.295E+01 0.531E+01 -.574E+01 -.113E-03 -.599E-04 0.181E-02
-.337E+02 0.208E+02 -.257E+01 0.399E+02 -.234E+02 -.171E+01 -.621E+01 0.254E+01 0.430E+01 -.167E-03 -.120E-03 -.122E-02
-----------------------------------------------------------------------------------------------
-.553E+02 0.173E+02 0.189E+03 0.341E-12 0.394E-12 -.210E-11 0.553E+02 -.173E+02 -.189E+03 -.325E-01 -.224E-01 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.05365 9.74630 15.17244 -0.021185 -0.072785 0.023982
3.44841 4.79601 15.17244 -0.021185 -0.072785 0.023982
6.83840 9.17336 21.20691 -0.057166 -0.014694 -0.023862
3.23316 4.22306 21.20691 -0.057166 -0.014694 -0.023862
3.19524 8.21609 19.01949 -0.004485 0.008395 -0.058509
4.07432 1.27983 12.86567 -0.039575 -0.258550 0.036008
6.80048 3.26580 19.01949 -0.004485 0.008395 -0.058509
0.46909 6.23012 12.86567 -0.039575 -0.258550 0.036008
0.86074 2.51554 18.84460 -0.023771 -0.036802 0.047192
6.53634 6.90924 12.26127 -0.060282 0.081153 -0.092489
4.46597 7.46584 18.84460 -0.023771 -0.036802 0.047192
2.93111 1.95894 12.26127 -0.060282 0.081153 -0.092489
3.18281 8.69311 20.51824 -0.009263 0.024706 0.108070
4.37494 -0.01558 12.24635 0.020394 0.134409 -0.045066
6.78805 3.74282 20.51824 -0.009263 0.024706 0.108070
0.76971 4.93472 12.24635 0.020394 0.134409 -0.045066
3.10777 9.41678 18.22054 -0.011508 0.084074 -0.064767
3.70120 0.97352 14.35816 -0.083074 0.024082 -0.103716
6.71301 4.46648 18.22054 -0.011508 0.084074 -0.064767
0.09597 5.92382 14.35816 -0.083074 0.024082 -0.103716
2.04942 7.29124 18.83217 0.025977 0.002184 0.036234
5.26598 2.18462 12.90050 0.050383 0.024863 -0.019248
5.65465 2.34095 18.83217 0.025977 0.002184 0.036234
1.66075 7.13492 12.90050 0.050383 0.024863 -0.019248
1.04194 0.58573 16.74498 -0.045175 0.021056 0.013132
5.73860 8.62286 14.01736 -0.046392 -0.079751 -0.078775
4.64717 5.53602 16.74498 -0.045175 0.021056 0.013132
2.13337 3.67257 14.01736 -0.046392 -0.079751 -0.078775
1.67864 5.01196 16.30043 0.116927 0.134962 0.051980
4.96346 4.66030 13.89529 0.023059 0.060423 0.054756
5.28387 0.06167 16.30043 0.116927 0.134962 0.051980
1.35822 9.61059 13.89529 0.023059 0.060423 0.054756
0.58539 7.84777 16.01184 0.063990 0.142248 0.090274
6.90973 1.96642 14.82453 -0.064976 -0.042534 -0.004573
4.19062 2.89747 16.01184 0.063990 0.142248 0.090274
3.30450 6.91672 14.82453 -0.064976 -0.042534 -0.004573
1.17150 0.62095 20.69492 0.049226 -0.061940 -0.009509
1.10320 7.84315 21.95937 -0.090735 0.078611 0.040016
4.77673 5.57125 20.69492 0.049226 -0.061940 -0.009509
4.70843 2.89286 21.95937 -0.090735 0.078611 0.040016
1.64359 5.52698 20.66586 0.019203 -0.033179 -0.088565
1.72102 2.96240 21.97525 0.089095 0.021454 0.016987
5.24883 0.57669 20.66586 0.019203 -0.033179 -0.088565
5.32626 7.91270 21.97525 0.089095 0.021454 0.016987
3.14127 5.23284 23.10118 -0.151925 0.033507 0.109983
3.26116 3.45587 19.35004 0.039797 -0.020644 -0.016851
6.74651 0.28254 23.10118 -0.151925 0.033507 0.109983
6.86640 8.40617 19.35004 0.039797 -0.020644 -0.016851
1.06546 1.52562 16.99524 -0.031115 -0.064295 -0.077263
6.11917 7.93645 13.37043 -0.030598 0.026346 0.042373
4.67070 6.47591 16.99524 -0.031115 -0.064295 -0.077263
2.51394 2.98616 13.37043 -0.030598 0.026346 0.042373
1.82562 0.16259 17.15039 0.030629 -0.039314 0.027898
5.17539 9.14192 13.34013 0.036335 -0.000187 0.055558
5.43085 5.11289 17.15039 0.030629 -0.039314 0.027898
1.57016 4.19163 13.34013 0.036335 -0.000187 0.055558
1.01866 5.08467 15.54694 -0.014155 0.056884 -0.010109
5.83366 5.12220 14.03719 -0.025998 -0.022024 -0.014979
4.62389 0.13437 15.54694 -0.014155 0.056884 -0.010109
2.22843 0.17191 14.03719 -0.025998 -0.022024 -0.014979
1.60023 5.89414 16.71576 0.033588 -0.118983 0.078735
5.09417 3.87769 13.30356 0.026515 -0.052445 -0.010634
5.20546 0.94385 16.71576 0.033588 -0.118983 0.078735
1.48894 8.82799 13.30356 0.026515 -0.052445 -0.010634
1.52671 7.92901 15.73892 -0.011222 -0.010519 0.032703
6.27849 2.06617 14.01943 0.074620 -0.036807 -0.010276
5.13194 2.97871 15.73892 -0.011222 -0.010519 0.032703
2.67326 7.01646 14.01943 0.074620 -0.036807 -0.010276
0.26593 7.12612 15.36361 -0.055330 -0.039321 -0.086790
0.52939 2.42083 14.54943 0.060425 0.043476 0.010079
3.87116 2.17582 15.36361 -0.055330 -0.039321 -0.086790
4.13463 7.37113 14.54943 0.060425 0.043476 0.010079
1.04119 1.21017 19.88614 0.010578 -0.019356 0.004238
1.02845 6.93995 21.55335 0.010435 -0.066129 0.010171
4.64642 6.16047 19.88614 0.010578 -0.019356 0.004238
4.63369 1.98965 21.55335 0.010435 -0.066129 0.010171
1.97664 0.06119 20.51315 0.007290 0.027729 -0.041899
1.94957 8.15263 21.52459 0.057430 0.051221 -0.013590
5.58188 5.01148 20.51315 0.007290 0.027729 -0.041899
5.55481 3.20234 21.52459 0.057430 0.051221 -0.013590
0.84155 4.97329 20.47005 -0.043085 0.009561 -0.011470
0.86432 3.23929 21.54986 -0.034586 0.063993 -0.036437
4.44678 0.02299 20.47005 -0.043085 0.009561 -0.011470
4.46955 8.18958 21.54986 -0.034586 0.063993 -0.036437
1.81913 6.10527 19.84316 -0.016287 -0.021191 0.044810
1.73807 2.00566 21.71636 0.017941 -0.009254 0.013153
5.42436 1.15498 19.84316 -0.016287 -0.021191 0.044810
5.34330 6.95596 21.71636 0.017941 -0.009254 0.013153
2.57064 6.02861 23.11863 0.103957 -0.110763 -0.039783
2.42289 3.21392 18.88593 -0.039804 0.008344 0.016054
6.17588 1.07832 23.11863 0.103957 -0.110763 -0.039783
6.02812 8.16422 18.88593 -0.039804 0.008344 0.016054
6.38010 9.57989 23.77509 0.049044 0.050348 -0.058590
0.42075 8.08562 18.81576 -0.005145 0.017438 0.053366
2.77487 4.62959 23.77509 0.049044 0.050348 -0.058590
4.02599 3.13533 18.81576 -0.005145 0.017438 0.053366
-----------------------------------------------------------------------------------
total drift: -0.002630 0.000836 0.000544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2460893610 eV
energy without entropy= -505.2460893610 energy(sigma->0) = -505.24608936
d Force = 0.1623833E-01[ 0.367E-02, 0.288E-01] d Energy = 0.1642182E-01-0.183E-03
d Force =-0.1600093E+02[-0.155E+02,-0.165E+02] d Ewald =-0.1599759E+02-0.335E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2797072E-02 (-0.3522178E+00)
number of electron 319.9999995 magnetization
augmentation part 24.3018477 magnetization
free energy = -0.499802505701E+03 energy without entropy= -0.499802505701E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6398976E-02 (-0.7524320E-02)
number of electron 319.9999995 magnetization
augmentation part 24.3022689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
1.0476
free energy = -0.499808904677E+03 energy without entropy= -0.499808904677E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4653792E-03 (-0.1806144E-03)
number of electron 319.9999995 magnetization
augmentation part 24.3014164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
1.0701 1.7322
free energy = -0.499808439298E+03 energy without entropy= -0.499808439298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7967388E-04 (-0.1078042E-03)
number of electron 319.9999995 magnetization
augmentation part 24.3016616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
1.9047 1.0038 1.0038
free energy = -0.499808359624E+03 energy without entropy= -0.499808359624E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1072887E-04 (-0.1894386E-04)
number of electron 319.9999995 magnetization
augmentation part 24.3014699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
2.3919 1.0886 1.0886 0.8526
free energy = -0.499808348895E+03 energy without entropy= -0.499808348895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 69( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5916463E-05 (-0.3641635E-05)
number of electron 319.9999995 magnetization
augmentation part 24.3014699 magnetization
free energy = -0.499808354812E+03 energy without entropy= -0.499808354812E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5859 2 -41.5859 3 -44.4269 4 -44.4269 5 -99.7799
6 -96.6472 7 -99.7799 8 -96.6472 9 -79.5234 10 -76.1283
11 -79.5234 12 -76.1283 13 -79.8817 14 -76.1727 15 -79.8817
16 -76.1727 17 -79.1039 18 -76.6770 19 -79.1039 20 -76.6770
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288508
Edisp (eV): -5.44818
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81494.27349 81980.81822-88585.43049 -510.19492 226.26074 593.20297
Hartree 86271.73598 86648.72803-80766.81672 -332.90113 100.18448 332.49708
E(xc) -1471.54293 -1470.89214 -1474.23010 -0.71518 0.43773 1.82356
Local ************************164993.59118 824.60580 -289.80683 -880.14503
n-local -841.37272 -836.49783 -859.70309 -2.91210 -2.22351 2.40485
augment 208.02113 208.33817 219.60605 0.98299 -2.49916 -2.69368
Kinetic 6083.30581 6078.35357 6265.36837 17.46732 -31.53108 -46.88839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83946 -6.90911 -5.94659 0.13124 -0.07654 0.06621
-------------------------------------------------------------------------------------
Total 5.87888 3.54317 -0.82275 -3.53598 0.74585 0.26756
in kB 5.07466 3.05847 -0.71020 -3.05226 0.64382 0.23096
external pressure = 2.47 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.963E+01 0.315E+02 0.196E+03 0.105E+02 -.376E+02 -.201E+03 -.889E+00 0.611E+01 0.471E+01 0.973E-04 -.158E-03 -.241E-03
-.731E+02 -.128E+02 0.634E+02 0.809E+02 0.135E+02 -.656E+02 -.778E+01 -.720E+00 0.219E+01 -.340E-03 0.198E-03 -.827E-03
0.644E+01 -.810E+01 0.157E+03 -.102E+02 0.866E+01 -.162E+03 0.385E+01 -.587E+00 0.488E+01 -.357E-03 -.294E-04 -.718E-03
-.731E+02 -.128E+02 0.634E+02 0.809E+02 0.135E+02 -.656E+02 -.778E+01 -.720E+00 0.219E+01 -.340E-03 0.198E-03 -.827E-03
0.644E+01 -.810E+01 0.157E+03 -.102E+02 0.866E+01 -.162E+03 0.385E+01 -.587E+00 0.488E+01 -.357E-03 -.294E-04 -.718E-03
0.297E+02 0.286E+02 0.803E+02 -.319E+02 -.332E+02 -.844E+02 0.223E+01 0.459E+01 0.406E+01 -.488E-03 -.180E-03 -.809E-03
-.575E+02 -.309E+02 0.116E+03 0.641E+02 0.346E+02 -.118E+03 -.670E+01 -.369E+01 0.212E+01 0.461E-03 0.338E-06 -.610E-03
0.297E+02 0.286E+02 0.803E+02 -.319E+02 -.332E+02 -.844E+02 0.223E+01 0.459E+01 0.406E+01 -.488E-03 -.180E-03 -.809E-03
-.575E+02 -.309E+02 0.116E+03 0.641E+02 0.346E+02 -.118E+03 -.670E+01 -.369E+01 0.212E+01 0.461E-03 0.294E-06 -.610E-03
0.110E+01 -.200E+02 -.436E+02 -.206E+01 0.242E+02 0.379E+02 0.981E+00 -.419E+01 0.568E+01 0.167E-03 0.153E-04 -.872E-03
0.209E+02 0.600E+02 -.141E+03 -.215E+02 -.670E+02 0.138E+03 0.621E+00 0.698E+01 0.302E+01 -.221E-03 -.233E-03 -.510E-04
0.110E+01 -.200E+02 -.436E+02 -.206E+01 0.242E+02 0.379E+02 0.981E+00 -.419E+01 0.568E+01 0.167E-03 0.153E-04 -.872E-03
0.209E+02 0.600E+02 -.141E+03 -.215E+02 -.670E+02 0.138E+03 0.621E+00 0.698E+01 0.302E+01 -.221E-03 -.233E-03 -.510E-04
-.485E+02 0.163E+02 -.111E+03 0.547E+02 -.205E+02 0.110E+03 -.609E+01 0.421E+01 0.128E+01 0.225E-04 0.489E-04 -.390E-03
-.478E+02 -.191E+02 -.150E+03 0.540E+02 0.215E+02 0.147E+03 -.623E+01 -.233E+01 0.308E+01 0.226E-06 0.211E-03 0.373E-04
-.485E+02 0.163E+02 -.111E+03 0.547E+02 -.205E+02 0.110E+03 -.609E+01 0.421E+01 0.128E+01 0.225E-04 0.489E-04 -.390E-03
-.478E+02 -.191E+02 -.150E+03 0.540E+02 0.215E+02 0.147E+03 -.623E+01 -.233E+01 0.308E+01 0.230E-06 0.211E-03 0.373E-04
0.486E+02 0.168E+02 -.106E+03 -.548E+02 -.210E+02 0.104E+03 0.617E+01 0.422E+01 0.138E+01 0.188E-03 0.133E-03 -.572E-03
0.510E+02 -.166E+02 -.150E+03 -.575E+02 0.188E+02 0.147E+03 0.648E+01 -.215E+01 0.311E+01 0.640E-04 0.220E-03 0.343E-04
0.486E+02 0.168E+02 -.106E+03 -.548E+02 -.210E+02 0.104E+03 0.617E+01 0.422E+01 0.138E+01 0.188E-03 0.133E-03 -.572E-03
0.510E+02 -.166E+02 -.150E+03 -.575E+02 0.188E+02 0.147E+03 0.648E+01 -.215E+01 0.311E+01 0.640E-04 0.220E-03 0.343E-04
-.290E+01 -.143E+02 -.428E+02 0.408E+01 0.181E+02 0.374E+02 -.122E+01 -.379E+01 0.536E+01 -.171E-03 -.216E-03 -.843E-03
-.142E+02 0.666E+02 -.158E+03 0.143E+02 -.741E+02 0.156E+03 -.154E+00 0.750E+01 0.192E+01 0.285E-03 -.219E-04 0.189E-03
-.290E+01 -.143E+02 -.428E+02 0.408E+01 0.181E+02 0.374E+02 -.122E+01 -.379E+01 0.536E+01 -.171E-03 -.216E-03 -.843E-03
-.142E+02 0.666E+02 -.158E+03 0.143E+02 -.741E+02 0.156E+03 -.154E+00 0.750E+01 0.192E+01 0.285E-03 -.218E-04 0.189E-03
0.444E+02 -.671E+02 -.194E+03 -.491E+02 0.740E+02 0.194E+03 0.471E+01 -.690E+01 -.196E-01 0.180E-03 -.454E-03 0.676E-03
0.384E+02 0.127E+02 -.785E+01 -.452E+02 -.146E+02 0.420E+01 0.668E+01 0.186E+01 0.364E+01 -.132E-03 -.310E-04 -.153E-02
0.444E+02 -.671E+02 -.194E+03 -.491E+02 0.740E+02 0.194E+03 0.471E+01 -.690E+01 -.196E-01 0.180E-03 -.454E-03 0.676E-03
0.384E+02 0.127E+02 -.785E+01 -.452E+02 -.146E+02 0.420E+01 0.668E+01 0.186E+01 0.364E+01 -.132E-03 -.310E-04 -.153E-02
0.289E+02 0.494E+02 -.246E+03 -.319E+02 -.548E+02 0.251E+03 0.295E+01 0.537E+01 -.576E+01 0.598E-07 0.318E-03 0.418E-03
-.338E+02 0.210E+02 -.240E+01 0.400E+02 -.235E+02 -.190E+01 -.622E+01 0.255E+01 0.432E+01 0.104E-03 -.131E-03 -.164E-02
0.289E+02 0.494E+02 -.246E+03 -.319E+02 -.548E+02 0.251E+03 0.295E+01 0.537E+01 -.576E+01 0.558E-07 0.318E-03 0.418E-03
-.338E+02 0.210E+02 -.240E+01 0.400E+02 -.235E+02 -.190E+01 -.622E+01 0.255E+01 0.432E+01 0.104E-03 -.131E-03 -.164E-02
-----------------------------------------------------------------------------------------------
-.571E+02 0.161E+02 0.188E+03 -.163E-12 -.888E-13 0.309E-11 0.571E+02 -.161E+02 -.188E+03 -.136E-01 0.618E-02 -.155E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.05142 9.74401 15.17449 -0.008797 -0.055543 0.018238
3.44618 4.79371 15.17449 -0.008797 -0.055543 0.018238
6.83703 9.17263 21.20706 -0.040179 -0.006020 -0.027571
3.23180 4.22234 21.20706 -0.040179 -0.006020 -0.027571
3.19525 8.21633 19.01966 0.021808 0.062360 -0.026496
4.07510 1.27445 12.86493 -0.024289 -0.006886 0.007019
6.80049 3.26603 19.01966 0.021808 0.062360 -0.026496
0.46987 6.22475 12.86493 -0.024289 -0.006886 0.007019
0.86277 2.51832 18.84610 -0.058995 -0.036371 0.043721
6.53538 6.90412 12.26176 -0.018256 0.053080 -0.077867
4.46801 7.46861 18.84610 -0.058995 -0.036371 0.043721
2.93014 1.95383 12.26176 -0.018256 0.053080 -0.077867
3.18267 8.69484 20.51995 -0.008940 0.001403 0.078365
4.37871 -0.01605 12.24417 0.036156 0.012497 -0.080942
6.78791 3.74454 20.51995 -0.008940 0.001403 0.078365
0.77347 4.93424 12.24417 0.036156 0.012497 -0.080942
3.10670 9.41852 18.22192 -0.007753 0.055011 -0.058790
3.70057 0.96989 14.35636 -0.073747 0.012408 -0.043959
6.71193 4.46822 18.22192 -0.007753 0.055011 -0.058790
0.09533 5.92018 14.35636 -0.073747 0.012408 -0.043959
2.04979 7.29157 18.83298 0.038128 0.000283 0.027453
5.26672 2.18310 12.90060 -0.020201 -0.025458 -0.011431
5.65503 2.34127 18.83298 0.038128 0.000283 0.027453
1.66149 7.13340 12.90060 -0.020201 -0.025458 -0.011431
1.03624 0.58434 16.75009 -0.000783 -0.005167 0.027523
5.73993 8.61943 14.01592 -0.052230 -0.050805 -0.018747
4.64147 5.53464 16.75009 -0.000783 -0.005167 0.027523
2.13469 3.66914 14.01592 -0.052230 -0.050805 -0.018747
1.67551 5.01555 16.29341 0.048492 0.059049 -0.059497
4.96313 4.66054 13.89783 0.007038 -0.001224 0.015906
5.28075 0.06526 16.29341 0.048492 0.059049 -0.059497
1.35789 9.61084 13.89783 0.007038 -0.001224 0.015906
0.58518 7.84971 16.01357 -0.027619 0.068298 0.049820
6.91133 1.96621 14.82524 0.029307 0.006991 -0.021608
4.19041 2.89941 16.01357 -0.027619 0.068298 0.049820
3.30610 6.91651 14.82524 0.029307 0.006991 -0.021608
1.17193 0.61975 20.69469 0.015420 -0.020731 -0.014514
1.10203 7.84445 21.95937 -0.064048 0.040887 0.014760
4.77716 5.57004 20.69469 0.015420 -0.020731 -0.014514
4.70727 2.89415 21.95937 -0.064048 0.040887 0.014760
1.64389 5.52578 20.66340 0.028357 -0.044180 -0.011759
1.72244 2.96264 21.97442 0.041940 0.021945 0.000914
5.24913 0.57549 20.66340 0.028357 -0.044180 -0.011759
5.32768 7.91294 21.97442 0.041940 0.021945 0.000914
3.13955 5.23300 23.10229 -0.019569 -0.051356 0.034693
3.26169 3.45740 19.35005 0.018684 -0.024270 -0.023210
6.74478 0.28271 23.10229 -0.019569 -0.051356 0.034693
6.86693 8.40770 19.35005 0.018684 -0.024270 -0.023210
1.06655 1.52686 16.98853 -0.035688 -0.053309 -0.076269
6.12117 7.93331 13.37181 -0.015727 -0.010443 -0.000093
4.67178 6.47716 16.98853 -0.035688 -0.053309 -0.076269
2.51593 2.98302 13.37181 -0.015727 -0.010443 -0.000093
1.82363 0.16329 17.15310 -0.005994 -0.024994 0.010083
5.17890 9.13907 13.33928 0.027648 -0.000260 0.039830
5.42886 5.11358 17.15310 -0.005994 -0.024994 0.010083
1.57367 4.18877 13.33928 0.027648 -0.000260 0.039830
1.01589 5.10327 15.53541 0.052886 0.031526 0.063379
5.83402 5.11958 14.03910 -0.010950 -0.000642 -0.006037
4.62113 0.15298 15.53541 0.052886 0.031526 0.063379
2.22878 0.16929 14.03910 -0.010950 -0.000642 -0.006037
1.60005 5.89027 16.71975 0.034936 -0.034738 0.123292
5.09428 3.87717 13.30534 0.010136 -0.028135 0.015666
5.20529 0.93997 16.71975 0.034936 -0.034738 0.123292
1.48905 8.82747 13.30534 0.010136 -0.028135 0.015666
1.52562 7.92969 15.74173 0.042025 -0.009247 0.014214
6.28177 2.06570 14.01983 0.056349 -0.036987 -0.021505
5.13086 2.97940 15.74173 0.042025 -0.009247 0.014214
2.67653 7.01600 14.01983 0.056349 -0.036987 -0.021505
0.26407 7.12701 15.36487 -0.024942 0.015779 -0.042600
0.53212 2.42342 14.54993 -0.017776 -0.004695 0.037482
3.86931 2.17671 15.36487 -0.024942 0.015779 -0.042600
4.13736 7.37372 14.54993 -0.017776 -0.004695 0.037482
1.04137 1.20980 19.88632 0.010250 -0.026609 0.014691
1.02833 6.93975 21.55446 0.010840 -0.029587 0.023247
4.64660 6.16009 19.88632 0.010250 -0.026609 0.014691
4.63356 1.98946 21.55446 0.010840 -0.029587 0.023247
1.97737 0.06218 20.51225 0.031948 0.001344 -0.042298
1.94946 8.15355 21.52436 0.035340 0.047175 -0.004291
5.58260 5.01248 20.51225 0.031948 0.001344 -0.042298
5.55469 3.20326 21.52436 0.035340 0.047175 -0.004291
0.84044 4.97406 20.47007 -0.058054 -0.001375 -0.024253
0.86440 3.24064 21.54950 -0.001138 0.049315 -0.020998
4.44568 0.02377 20.47007 -0.058054 -0.001375 -0.024253
4.46963 8.19094 21.54950 -0.001138 0.049315 -0.020998
1.81965 6.10510 19.84413 -0.014655 -0.000103 -0.004994
1.73807 2.00558 21.71578 0.018254 -0.001807 0.013726
5.42488 1.15480 19.84413 -0.014655 -0.000103 -0.004994
5.34330 6.95588 21.71578 0.018254 -0.001807 0.013726
2.57028 6.02540 23.11930 0.006793 0.018827 -0.029353
2.42304 3.21395 18.88688 -0.037993 0.013570 0.023715
6.17551 1.07511 23.11930 0.006793 0.018827 -0.029353
6.02827 8.16425 18.88688 -0.037993 0.013570 0.023715
6.38122 9.57827 23.77346 0.012239 0.004204 0.003799
0.41983 8.08675 18.81504 0.013348 0.014988 0.047543
2.77598 4.62798 23.77346 0.012239 0.004204 0.003799
4.02507 3.13645 18.81504 0.013348 0.014988 0.047543
-----------------------------------------------------------------------------------
total drift: -0.001321 0.000229 -0.001292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2565301844 eV
energy without entropy= -505.2565301844 energy(sigma->0) = -505.25653018
d Force = 0.1039080E-01[ 0.601E-02, 0.148E-01] d Energy = 0.1044082E-01-0.500E-04
d Force = 0.4378887E+01[ 0.442E+01, 0.433E+01] d Ewald = 0.4378942E+01-0.549E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010441 1 .order -0.010391 -0.014773 -0.006009
(g-gl).g = 0.435E-01 g.g = 0.476E-01 gl.gl = 0.694E-01
g(Force) = 0.476E-01 g(Stress)= 0.000E+00 ortho = 0.719E-02
gamma = 0.62726
trial = 0.28350
opt step = 0.46748 (harmonic = 0.47787) maximal distance =0.03068280
next E = -505.258494 (d E = -0.01240)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1419461E-02 (-0.1481275E+00)
number of electron 319.9999992 magnetization
augmentation part 24.3023931 magnetization
free energy = -0.499806929434E+03 energy without entropy= -0.499806929434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2682063E-02 (-0.3156323E-02)
number of electron 319.9999992 magnetization
augmentation part 24.3025857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
1.0544
free energy = -0.499809611497E+03 energy without entropy= -0.499809611497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1948131E-03 (-0.7636226E-04)
number of electron 319.9999992 magnetization
augmentation part 24.3021331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
1.0636 1.7351
free energy = -0.499809416684E+03 energy without entropy= -0.499809416684E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3133083E-04 (-0.4463077E-04)
number of electron 319.9999992 magnetization
augmentation part 24.3023039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
1.9178 1.0063 1.0063
free energy = -0.499809385353E+03 energy without entropy= -0.499809385353E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 70( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.4616319E-05 (-0.7938937E-05)
number of electron 319.9999992 magnetization
augmentation part 24.3023039 magnetization
free energy = -0.499809380737E+03 energy without entropy= -0.499809380737E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5877 2 -41.5877 3 -44.4202 4 -44.4202 5 -99.7784
6 -96.6530 7 -99.7784 8 -96.6530 9 -79.5221 10 -76.1247
11 -79.5221 12 -76.1247 13 -79.8727 14 -76.1921 15 -79.8727
16 -76.1921 17 -79.1016 18 -76.6981 19 -79.1016 20 -76.6981
21 -79.5004 22 -76.4529 23 -79.5004 24 -76.4529 25 -78.4839
26 -76.8126 27 -78.4839 28 -76.8126 29 -77.9073 30 -76.9899
31 -77.9073 32 -76.9899 33 -77.7677 34 -77.3653 35 -77.7677
36 -77.3653 37 -80.5408 38 -80.4231 39 -80.5408 40 -80.4231
41 -80.5086 42 -80.3361 43 -80.5086 44 -80.3361 45 -81.2895
46 -79.6537 47 -81.2895 48 -79.6537 49 -42.4038 50 -39.8549
51 -42.4038 52 -39.8549 53 -42.1460 54 -39.7921 55 -42.1460
56 -39.7921 57 -40.9156 58 -40.3447 59 -40.9156 60 -40.3447
61 -41.9197 62 -40.3478 63 -41.9197 64 -40.3478 65 -41.6831
66 -40.0982 67 -41.6831 68 -40.0982 69 -40.5742 70 -40.9580
71 -40.5742 72 -40.9580 73 -43.4766 74 -43.9171 75 -43.4766
76 -43.9171 77 -43.8951 78 -43.7510 79 -43.8951 80 -43.7510
81 -43.9443 82 -43.7558 83 -43.9443 84 -43.7558 85 -43.2770
86 -43.8175 87 -43.2770 88 -43.8175 89 -45.0951 90 -42.9866
91 -45.0951 92 -42.9866 93 -45.1212 94 -43.0479 95 -45.1212
96 -43.0479
E-fermi : -2.3083 XC(G=0): -4.1988 alpha+bet : -3.1374
Fermi energy: -2.3082730140
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2240 2.00000
2 -28.2052 2.00000
3 -26.0189 2.00000
4 -26.0062 2.00000
5 -25.4678 2.00000
6 -25.3773 2.00000
7 -25.2945 2.00000
8 -25.2102 2.00000
9 -25.1624 2.00000
10 -25.1377 2.00000
11 -25.1134 2.00000
12 -24.9328 2.00000
13 -24.8337 2.00000
14 -24.7727 2.00000
15 -24.3589 2.00000
16 -24.3579 2.00000
17 -24.1069 2.00000
18 -24.0799 2.00000
19 -24.0588 2.00000
20 -24.0356 2.00000
21 -23.8128 2.00000
22 -23.7322 2.00000
23 -23.2060 2.00000
24 -23.1831 2.00000
25 -22.7327 2.00000
26 -22.7101 2.00000
27 -22.4184 2.00000
28 -22.3779 2.00000
29 -21.9738 2.00000
30 -21.9669 2.00000
31 -21.7240 2.00000
32 -21.6846 2.00000
33 -21.5948 2.00000
34 -21.4716 2.00000
35 -21.0856 2.00000
36 -20.9037 2.00000
37 -20.8391 2.00000
38 -20.7118 2.00000
39 -20.6993 2.00000
40 -20.6457 2.00000
41 -14.5233 2.00000
42 -14.1638 2.00000
43 -13.8237 2.00000
44 -13.7900 2.00000
45 -13.6036 2.00000
46 -13.4863 2.00000
47 -13.2354 2.00000
48 -12.9082 2.00000
49 -12.6615 2.00000
50 -12.6356 2.00000
51 -12.5695 2.00000
52 -12.4981 2.00000
53 -12.3409 2.00000
54 -12.3148 2.00000
55 -11.6904 2.00000
56 -11.5842 2.00000
57 -11.4892 2.00000
58 -11.4877 2.00000
59 -11.4669 2.00000
60 -11.3059 2.00000
61 -11.1970 2.00000
62 -10.9861 2.00000
63 -10.9251 2.00000
64 -10.8885 2.00000
65 -10.6506 2.00000
66 -10.5344 2.00000
67 -10.4402 2.00000
68 -10.3730 2.00000
69 -10.3411 2.00000
70 -10.2803 2.00000
71 -10.2021 2.00000
72 -10.1385 2.00000
73 -10.1283 2.00000
74 -10.0273 2.00000
75 -9.9139 2.00000
76 -9.8853 2.00000
77 -9.8798 2.00000
78 -9.7693 2.00000
79 -9.7663 2.00000
80 -9.6393 2.00000
81 -9.5337 2.00000
82 -9.5210 2.00000
83 -9.4992 2.00000
84 -9.3873 2.00000
85 -9.2212 2.00000
86 -9.0071 2.00000
87 -8.6789 2.00000
88 -8.6426 2.00000
89 -8.5351 2.00000
90 -8.4288 2.00000
91 -8.4029 2.00000
92 -8.2644 2.00000
93 -8.2471 2.00000
94 -8.2080 2.00000
95 -8.0993 2.00000
96 -8.0851 2.00000
97 -8.0073 2.00000
98 -7.9560 2.00000
99 -7.8071 2.00000
100 -7.7833 2.00000
101 -7.6969 2.00000
102 -7.6889 2.00000
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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
pseudopotential strength for first ion, spin component: 1
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9.683 30.963 0.002 0.007 -0.005 0.005 0.015 -0.010
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288512
Edisp (eV): -5.44931
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81493.54411 81977.55660-88584.32997 -512.66443 225.34168 592.89431
Hartree 86269.72049 86644.98921-80764.33125 -334.04138 100.34443 333.04509
E(xc) -1471.54909 -1470.91175 -1474.25207 -0.71306 0.42505 1.82592
Local ************************164989.85439 827.97725 -289.55272 -880.76518
n-local -841.39819 -836.54776 -859.72395 -2.94080 -2.14297 2.41880
augment 208.00547 208.34427 219.61980 0.98525 -2.46612 -2.68278
Kinetic 6083.12974 6078.49699 6265.60989 17.52701 -31.14157 -46.73270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83960 -6.90595 -5.94515 0.12996 -0.07984 0.06850
-------------------------------------------------------------------------------------
Total 5.71550 3.85214 -0.75966 -3.74020 0.72792 0.07197
in kB 4.93363 3.32518 -0.65574 -3.22855 0.62835 0.06213
external pressure = 2.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.446E+02 -.673E+02 -.194E+03 -.494E+02 0.744E+02 0.194E+03 0.476E+01 -.695E+01 -.170E-01 -.201E-03 0.231E-03 0.245E-03
0.384E+02 0.128E+02 -.788E+01 -.451E+02 -.146E+02 0.425E+01 0.667E+01 0.187E+01 0.363E+01 0.381E-03 -.745E-04 -.157E-02
0.446E+02 -.673E+02 -.194E+03 -.494E+02 0.744E+02 0.194E+03 0.476E+01 -.695E+01 -.170E-01 -.201E-03 0.231E-03 0.245E-03
0.384E+02 0.128E+02 -.788E+01 -.451E+02 -.146E+02 0.425E+01 0.667E+01 0.187E+01 0.363E+01 0.381E-03 -.745E-04 -.157E-02
0.289E+02 0.497E+02 -.246E+03 -.318E+02 -.551E+02 0.251E+03 0.295E+01 0.541E+01 -.578E+01 -.235E-03 -.126E-03 0.603E-03
-.338E+02 0.210E+02 -.229E+01 0.401E+02 -.236E+02 -.202E+01 -.623E+01 0.256E+01 0.433E+01 -.207E-03 -.288E-03 -.162E-02
0.289E+02 0.497E+02 -.246E+03 -.318E+02 -.551E+02 0.251E+03 0.295E+01 0.541E+01 -.578E+01 -.235E-03 -.126E-03 0.603E-03
-.338E+02 0.210E+02 -.229E+01 0.401E+02 -.236E+02 -.202E+01 -.623E+01 0.256E+01 0.433E+01 -.207E-03 -.288E-03 -.162E-02
-----------------------------------------------------------------------------------------------
-.582E+02 0.153E+02 0.188E+03 -.909E-12 -.249E-13 -.548E-12 0.582E+02 -.153E+02 -.188E+03 -.885E-02 0.782E-02 -.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04997 9.74252 15.17583 -0.000810 -0.044352 0.014166
3.44473 4.79222 15.17583 -0.000810 -0.044352 0.014166
6.83615 9.17217 21.20716 -0.029107 -0.000269 -0.029234
3.23091 4.22187 21.20716 -0.029107 -0.000269 -0.029234
3.19526 8.21648 19.01977 0.038814 0.097048 -0.005018
4.07561 1.27096 12.86445 -0.015378 0.157764 -0.011843
6.80049 3.26619 19.01977 0.038814 0.097048 -0.005018
0.47038 6.22126 12.86445 -0.015378 0.157764 -0.011843
0.86410 2.52012 18.84707 -0.081751 -0.034987 0.041826
6.53475 6.90080 12.26207 0.010133 0.031463 -0.066358
4.46933 7.47042 18.84707 -0.081751 -0.034987 0.041826
2.92952 1.95051 12.26207 0.010133 0.031463 -0.066358
3.18258 8.69595 20.52106 -0.008617 -0.013062 0.059194
4.38115 -0.01636 12.24274 0.049938 -0.071243 -0.108506
6.78782 3.74566 20.52106 -0.008617 -0.013062 0.059194
0.77592 4.93393 12.24274 0.049938 -0.071243 -0.108506
3.10600 9.41965 18.22282 -0.005561 0.037450 -0.055289
3.70016 0.96753 14.35518 -0.068454 0.002118 -0.004739
6.71124 4.46935 18.22282 -0.005561 0.037450 -0.055289
0.09492 5.91782 14.35518 -0.068454 0.002118 -0.004739
2.05003 7.29178 18.83351 0.046564 -0.000452 0.022039
5.26720 2.18211 12.90066 -0.066482 -0.060389 -0.005707
5.65527 2.34148 18.83351 0.046564 -0.000452 0.022039
1.66197 7.13241 12.90066 -0.066482 -0.060389 -0.005707
1.03254 0.58344 16.75340 0.025519 -0.017434 0.041485
5.74078 8.61720 14.01498 -0.055919 -0.032823 0.019859
4.63777 5.53373 16.75340 0.025519 -0.017434 0.041485
2.13555 3.66691 14.01498 -0.055919 -0.032823 0.019859
1.67349 5.01788 16.28885 0.001800 0.019597 -0.135025
4.96291 4.66070 13.89949 -0.003511 -0.040302 -0.007702
5.27872 0.06759 16.28885 0.001800 0.019597 -0.135025
1.35768 9.61100 13.89949 -0.003511 -0.040302 -0.007702
0.58504 7.85097 16.01470 -0.086863 0.022553 0.026459
6.91238 1.96607 14.82571 0.090057 0.038907 -0.031702
4.19027 2.90067 16.01470 -0.086863 0.022553 0.026459
3.30714 6.91637 14.82571 0.090057 0.038907 -0.031702
1.17221 0.61896 20.69455 -0.006397 0.005828 -0.018280
1.10128 7.84528 21.95937 -0.047138 0.017023 -0.001557
4.77744 5.56926 20.69455 -0.006397 0.005828 -0.018280
4.70651 2.89499 21.95937 -0.047138 0.017023 -0.001557
1.64408 5.52500 20.66179 0.034673 -0.052390 0.036567
1.72337 2.96280 21.97388 0.011986 0.022387 -0.009727
5.24932 0.57471 20.66179 0.034673 -0.052390 0.036567
5.32860 7.91309 21.97388 0.011986 0.022387 -0.009727
3.13842 5.23311 23.10300 0.066582 -0.107110 -0.013797
3.26203 3.45839 19.35005 0.005407 -0.025858 -0.027385
6.74366 0.28281 23.10300 0.066582 -0.107110 -0.013797
6.86727 8.40869 19.35005 0.005407 -0.025858 -0.027385
1.06726 1.52767 16.98418 -0.039003 -0.050521 -0.076650
6.12247 7.93128 13.37270 -0.005908 -0.034359 -0.027773
4.67249 6.47797 16.98418 -0.039003 -0.050521 -0.076650
2.51723 2.98098 13.37270 -0.005908 -0.034359 -0.027773
1.82234 0.16374 17.15485 -0.029837 -0.016012 -0.001296
5.18118 9.13721 13.33873 0.021802 0.000124 0.029138
5.42757 5.11403 17.15485 -0.029837 -0.016012 -0.001296
1.57595 4.18692 13.33873 0.021802 0.000124 0.029138
1.01410 5.11535 15.52793 0.096317 0.012986 0.111527
5.83425 5.11788 14.04034 -0.001272 0.013218 -0.000340
4.61933 0.16505 15.52793 0.096317 0.012986 0.111527
2.22901 0.16759 14.04034 -0.001272 0.013218 -0.000340
1.59994 5.88775 16.72235 0.035925 0.014631 0.150104
5.09436 3.87683 13.30650 -0.000470 -0.012371 0.032372
5.20518 0.93746 16.72235 0.035925 0.014631 0.150104
1.48912 8.82713 13.30650 -0.000470 -0.012371 0.032372
1.52492 7.93014 15.74356 0.077286 -0.008243 0.001927
6.28390 2.06540 14.02008 0.044434 -0.036981 -0.029001
5.13015 2.97985 15.74356 0.077286 -0.008243 0.001927
2.67866 7.01569 14.02008 0.044434 -0.036981 -0.029001
0.26287 7.12759 15.36568 -0.005563 0.051424 -0.014500
0.53390 2.42511 14.55025 -0.067564 -0.035591 0.054796
3.86810 2.17729 15.36568 -0.005563 0.051424 -0.014500
4.13913 7.37540 14.55025 -0.067564 -0.035591 0.054796
1.04148 1.20955 19.88644 0.010136 -0.031330 0.021634
1.02824 6.93963 21.55519 0.011031 -0.005781 0.031791
4.64672 6.15985 19.88644 0.010136 -0.031330 0.021634
4.63348 1.98933 21.55519 0.011031 -0.005781 0.031791
1.97784 0.06283 20.51166 0.047973 -0.015543 -0.042514
1.94938 8.15415 21.52421 0.021171 0.044691 0.001863
5.58307 5.01313 20.51166 0.047973 -0.015543 -0.042514
5.55462 3.20385 21.52421 0.021171 0.044691 0.001863
0.83972 4.97457 20.47008 -0.067519 -0.008161 -0.032373
0.86445 3.24153 21.54927 0.020309 0.039924 -0.010978
4.44496 0.02427 20.47008 -0.067519 -0.008161 -0.032373
4.46968 8.19182 21.54927 0.020309 0.039924 -0.010978
1.81999 6.10498 19.84475 -0.013580 0.013946 -0.037315
1.73807 2.00553 21.71541 0.018531 0.003179 0.014298
5.42522 1.15469 19.84475 -0.013580 0.013946 -0.037315
5.34330 6.95583 21.71541 0.018531 0.003179 0.014298
2.57005 6.02331 23.11974 -0.057138 0.104189 -0.022508
2.42314 3.21397 18.88750 -0.036758 0.017105 0.028584
6.17528 1.07302 23.11974 -0.057138 0.104189 -0.022508
6.02837 8.16427 18.88750 -0.036758 0.017105 0.028584
6.38194 9.57722 23.77239 -0.011176 -0.025434 0.043839
0.41924 8.08748 18.81458 0.025388 0.013440 0.043650
2.77671 4.62693 23.77239 -0.011176 -0.025434 0.043839
4.02447 3.13718 18.81458 0.025388 0.013440 0.043650
-----------------------------------------------------------------------------------
total drift: -0.004144 -0.011820 -0.000770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2586877066 eV
energy without entropy= -505.2586877066 energy(sigma->0) = -505.25868771
d Force = 0.2146878E-02[ 0.394E-03, 0.390E-02] d Energy = 0.2157522E-02-0.106E-04
d Force = 0.2890428E+01[ 0.291E+01, 0.287E+01] d Ewald = 0.2890444E+01-0.163E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2679269E-02 (-0.2464559E+00)
number of electron 319.9999987 magnetization
augmentation part 24.3001281 magnetization
free energy = -0.499812064622E+03 energy without entropy= -0.499812064622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.4335641E-02 (-0.4969649E-02)
number of electron 319.9999987 magnetization
augmentation part 24.3015971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
0.9098
free energy = -0.499816400263E+03 energy without entropy= -0.499816400263E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3187432E-03 (-0.1062326E-03)
number of electron 319.9999987 magnetization
augmentation part 24.3006696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
0.9597 2.0369
free energy = -0.499816081520E+03 energy without entropy= -0.499816081520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9560552E-04 (-0.1125674E-03)
number of electron 319.9999987 magnetization
augmentation part 24.3001750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.2355 0.8339 0.8339
free energy = -0.499815985914E+03 energy without entropy= -0.499815985914E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6658178E-05 (-0.2042903E-04)
number of electron 319.9999987 magnetization
augmentation part 24.3003780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.3267 0.8697 0.9301 0.9301
free energy = -0.499815979256E+03 energy without entropy= -0.499815979256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 71( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5194903E-05 (-0.5113279E-05)
number of electron 319.9999987 magnetization
augmentation part 24.3003780 magnetization
free energy = -0.499815974061E+03 energy without entropy= -0.499815974061E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5943 2 -41.5943 3 -44.4104 4 -44.4104 5 -99.7852
6 -96.6554 7 -99.7852 8 -96.6554 9 -79.5279 10 -76.1278
11 -79.5279 12 -76.1278 13 -79.8735 14 -76.1781 15 -79.8735
16 -76.1781 17 -79.1180 18 -76.7137 19 -79.1180 20 -76.7137
21 -79.5013 22 -76.4602 23 -79.5013 24 -76.4602 25 -78.4950
26 -76.8210 27 -78.4950 28 -76.8210 29 -77.9078 30 -76.9939
31 -77.9078 32 -76.9939 33 -77.7870 34 -77.3706 35 -77.7870
36 -77.3706 37 -80.5373 38 -80.4167 39 -80.5373 40 -80.4167
41 -80.5061 42 -80.3333 43 -80.5061 44 -80.3333 45 -81.2843
46 -79.6550 47 -81.2843 48 -79.6550 49 -42.4255 50 -39.8670
51 -42.4255 52 -39.8670 53 -42.1587 54 -39.8096 55 -42.1587
56 -39.8096 57 -40.9123 58 -40.3493 59 -40.9123 60 -40.3493
61 -41.9203 62 -40.3528 63 -41.9203 64 -40.3528 65 -41.6803
66 -40.1091 67 -41.6803 68 -40.1091 69 -40.5914 70 -40.9736
71 -40.5914 72 -40.9736 73 -43.4837 74 -43.9081 75 -43.4837
76 -43.9081 77 -43.8871 78 -43.7266 79 -43.8871 80 -43.7266
81 -43.9342 82 -43.7432 83 -43.9342 84 -43.7432 85 -43.2778
86 -43.8117 87 -43.2778 88 -43.8117 89 -45.0769 90 -42.9873
91 -45.0769 92 -42.9873 93 -45.1284 94 -43.0614 95 -45.1284
96 -43.0614
E-fermi : -2.2934 XC(G=0): -4.2161 alpha+bet : -3.1374
Fermi energy: -2.2933832527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2237 2.00000
2 -28.2048 2.00000
3 -26.0125 2.00000
4 -25.9998 2.00000
5 -25.4602 2.00000
6 -25.3683 2.00000
7 -25.2899 2.00000
8 -25.2030 2.00000
9 -25.1543 2.00000
10 -25.1368 2.00000
11 -25.1125 2.00000
12 -24.9243 2.00000
13 -24.8277 2.00000
14 -24.7653 2.00000
15 -24.3648 2.00000
16 -24.3630 2.00000
17 -24.1070 2.00000
18 -24.0851 2.00000
19 -24.0679 2.00000
20 -24.0405 2.00000
21 -23.8090 2.00000
22 -23.7260 2.00000
23 -23.2207 2.00000
24 -23.1984 2.00000
25 -22.7370 2.00000
26 -22.7139 2.00000
27 -22.4239 2.00000
28 -22.3828 2.00000
29 -21.9825 2.00000
30 -21.9759 2.00000
31 -21.7292 2.00000
32 -21.6915 2.00000
33 -21.6002 2.00000
34 -21.4846 2.00000
35 -21.0732 2.00000
36 -20.9033 2.00000
37 -20.8516 2.00000
38 -20.7152 2.00000
39 -20.7066 2.00000
40 -20.6567 2.00000
41 -14.5266 2.00000
42 -14.1687 2.00000
43 -13.8209 2.00000
44 -13.7874 2.00000
45 -13.6004 2.00000
46 -13.4834 2.00000
47 -13.2332 2.00000
48 -12.9027 2.00000
49 -12.6555 2.00000
50 -12.6383 2.00000
51 -12.5710 2.00000
52 -12.5006 2.00000
53 -12.3383 2.00000
54 -12.3086 2.00000
55 -11.6895 2.00000
56 -11.5918 2.00000
57 -11.5010 2.00000
58 -11.4922 2.00000
59 -11.4716 2.00000
60 -11.3163 2.00000
61 -11.2070 2.00000
62 -10.9846 2.00000
63 -10.9213 2.00000
64 -10.8890 2.00000
65 -10.6557 2.00000
66 -10.5418 2.00000
67 -10.4450 2.00000
68 -10.3823 2.00000
69 -10.3433 2.00000
70 -10.2790 2.00000
71 -10.2083 2.00000
72 -10.1422 2.00000
73 -10.1341 2.00000
74 -10.0256 2.00000
75 -9.9117 2.00000
76 -9.8909 2.00000
77 -9.8821 2.00000
78 -9.7664 2.00000
79 -9.7633 2.00000
80 -9.6463 2.00000
81 -9.5318 2.00000
82 -9.5271 2.00000
83 -9.4987 2.00000
84 -9.3874 2.00000
85 -9.2324 2.00000
86 -9.0181 2.00000
87 -8.6860 2.00000
88 -8.6447 2.00000
89 -8.5357 2.00000
90 -8.4302 2.00000
91 -8.4066 2.00000
92 -8.2662 2.00000
93 -8.2493 2.00000
94 -8.2054 2.00000
95 -8.0977 2.00000
96 -8.0843 2.00000
97 -8.0051 2.00000
98 -7.9577 2.00000
99 -7.8067 2.00000
100 -7.7826 2.00000
101 -7.6963 2.00000
102 -7.6924 2.00000
103 -7.6657 2.00000
104 -7.6615 2.00000
105 -7.6431 2.00000
106 -7.6107 2.00000
107 -7.5724 2.00000
108 -7.5595 2.00000
109 -7.4829 2.00000
110 -7.4621 2.00000
111 -7.4391 2.00000
112 -7.3070 2.00000
113 -7.2811 2.00000
114 -7.2657 2.00000
115 -7.2571 2.00000
116 -7.2126 2.00000
117 -7.1652 2.00000
118 -7.0429 2.00000
119 -7.0192 2.00000
120 -6.7962 2.00000
121 -6.6742 2.00000
122 -6.6719 2.00000
123 -6.5173 2.00000
124 -6.4864 2.00000
125 -6.4423 2.00000
126 -6.2177 2.00000
127 -6.1241 2.00000
128 -5.9813 2.00000
129 -5.9551 2.00000
130 -5.8868 2.00000
131 -5.8003 2.00000
132 -5.7165 2.00000
133 -5.4351 2.00000
134 -5.3707 2.00000
135 -5.3304 2.00000
136 -5.1778 2.00000
137 -5.1609 2.00000
138 -5.0713 2.00000
139 -4.9792 2.00000
140 -4.8650 2.00000
141 -4.8235 2.00000
142 -4.7694 2.00000
143 -4.6315 2.00000
144 -4.5818 2.00000
145 -4.4860 2.00000
146 -4.4016 2.00000
147 -4.3823 2.00000
148 -4.3529 2.00000
149 -4.3428 2.00000
150 -4.2584 2.00000
151 -4.1128 2.00000
152 -4.0959 2.00000
153 -3.8331 2.00000
154 -3.7418 2.00000
155 -2.9190 2.00000
156 -2.9071 2.00000
157 -2.8527 2.00000
158 -2.7843 2.00000
159 -2.5518 2.00000
160 -2.5505 2.00000
161 -1.1346 0.00000
162 0.1480 0.00000
163 0.3340 0.00000
164 0.7754 0.00000
165 1.3478 0.00000
166 1.5327 0.00000
167 1.9734 0.00000
168 2.1205 0.00000
169 2.2309 0.00000
170 2.2822 0.00000
171 2.3344 0.00000
172 2.5078 0.00000
173 2.6910 0.00000
174 2.7078 0.00000
175 2.9084 0.00000
176 3.0505 0.00000
177 3.0782 0.00000
178 3.1514 0.00000
179 3.1678 0.00000
180 3.3080 0.00000
181 3.3164 0.00000
182 3.3651 0.00000
183 3.5384 0.00000
184 3.5947 0.00000
185 3.6434 0.00000
186 3.8359 0.00000
187 3.8544 0.00000
188 3.8813 0.00000
189 3.9023 0.00000
190 4.0534 0.00000
191 4.0536 0.00000
192 4.1502 0.00000
193 4.2294 0.00000
194 4.2308 0.00000
195 4.3588 0.00000
196 4.4315 0.00000
197 4.4331 0.00000
198 4.5738 0.00000
199 4.6268 0.00000
200 4.8549 0.00000
201 4.9514 0.00000
202 5.0384 0.00000
203 5.1300 0.00000
204 5.1533 0.00000
205 5.2532 0.00000
206 5.2678 0.00000
207 5.3322 0.00000
208 5.3885 0.00000
209 5.4671 0.00000
210 5.4763 0.00000
211 5.5556 0.00000
212 5.5649 0.00000
213 5.5996 0.00000
214 5.6688 0.00000
215 5.6705 0.00000
216 5.7605 0.00000
217 5.8294 0.00000
218 5.8611 0.00000
219 5.8956 0.00000
220 6.0119 0.00000
221 6.0136 0.00000
222 6.0266 0.00000
223 6.0847 0.00000
224 6.1704 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2168 2.00000
2 -28.2073 2.00000
3 -26.0087 2.00000
4 -26.0024 2.00000
5 -25.4436 2.00000
6 -25.4004 2.00000
7 -25.2646 2.00000
8 -25.2227 2.00000
9 -25.1302 2.00000
10 -25.1180 2.00000
11 -25.1065 2.00000
12 -24.9931 2.00000
13 -24.8164 2.00000
14 -24.7858 2.00000
15 -24.4230 2.00000
16 -24.4159 2.00000
17 -24.1485 2.00000
18 -24.1337 2.00000
19 -23.9362 2.00000
20 -23.9245 2.00000
21 -23.7902 2.00000
22 -23.7352 2.00000
23 -23.2155 2.00000
24 -23.2042 2.00000
25 -22.7319 2.00000
26 -22.7203 2.00000
27 -22.4121 2.00000
28 -22.3916 2.00000
29 -22.0062 2.00000
30 -22.0015 2.00000
31 -21.7252 2.00000
32 -21.6478 2.00000
33 -21.5970 2.00000
34 -21.5107 2.00000
35 -20.9972 2.00000
36 -20.9191 2.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288518
Edisp (eV): -5.45034
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81487.44322 81962.70114-88575.56712 -515.57025 221.83979 593.76706
Hartree 86258.75841 86631.05444-80753.08906 -335.95002 100.32852 333.66782
E(xc) -1471.50674 -1470.89240 -1474.23215 -0.71118 0.41027 1.82730
Local ************************164969.96870 832.61930 -286.97999 -882.34152
n-local -841.23307 -836.57644 -859.70213 -2.97939 -2.14526 2.43544
augment 207.98302 208.35173 219.59488 1.00153 -2.43172 -2.67407
Kinetic 6082.59475 6078.72005 6265.41324 17.79274 -30.52689 -46.60036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83863 -6.90023 -5.94143 0.12965 -0.08348 0.07152
-------------------------------------------------------------------------------------
Total 5.67627 3.63318 -0.81643 -3.66762 0.41125 0.15320
in kB 4.89977 3.13617 -0.70474 -3.16590 0.35499 0.13224
external pressure = 2.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.859E+00 -.335E+01 0.148E+03 -.328E+00 0.308E+01 -.149E+03 -.537E+00 0.228E+00 0.930E+00 -.135E-04 -.130E-03 0.151E-02
0.859E+00 -.335E+01 0.148E+03 -.328E+00 0.308E+01 -.149E+03 -.537E+00 0.228E+00 0.930E+00 -.135E-04 -.130E-03 0.151E-02
-.269E+01 0.150E+01 -.284E+03 0.256E+01 -.207E+01 0.283E+03 0.139E+00 0.580E+00 0.102E+01 -.105E-03 -.143E-03 -.201E-02
-.269E+01 0.150E+01 -.284E+03 0.256E+01 -.207E+01 0.283E+03 0.139E+00 0.580E+00 0.102E+01 -.105E-03 -.143E-03 -.201E-02
-.570E+01 -.114E+01 -.300E+03 0.517E+01 0.308E+01 0.294E+03 0.549E+00 -.187E+01 0.581E+01 0.180E-03 -.459E-03 -.863E-02
-.826E+01 0.421E+01 0.992E+03 0.682E+01 -.480E+01 -.997E+03 0.142E+01 0.635E+00 0.494E+01 0.106E-03 0.189E-02 0.682E-02
-.570E+01 -.114E+01 -.300E+03 0.517E+01 0.308E+01 0.294E+03 0.549E+00 -.187E+01 0.581E+01 0.180E-03 -.459E-03 -.863E-02
-.826E+01 0.421E+01 0.992E+03 0.682E+01 -.480E+01 -.997E+03 0.142E+01 0.635E+00 0.494E+01 0.106E-03 0.190E-02 0.682E-02
-.192E+03 0.105E+03 -.206E+03 0.229E+03 -.127E+03 0.197E+03 -.366E+02 0.217E+02 0.898E+01 0.134E-02 0.139E-02 -.554E-02
0.222E+03 -.972E+02 0.122E+04 -.260E+03 0.116E+03 -.125E+04 0.382E+02 -.190E+02 0.262E+02 -.452E-03 -.538E-02 0.589E-02
-.192E+03 0.105E+03 -.206E+03 0.229E+03 -.127E+03 0.197E+03 -.366E+02 0.217E+02 0.898E+01 0.134E-02 0.139E-02 -.554E-02
0.222E+03 -.972E+02 0.122E+04 -.260E+03 0.116E+03 -.125E+04 0.382E+02 -.190E+02 0.262E+02 -.452E-03 -.538E-02 0.589E-02
0.337E+00 -.796E+02 -.889E+03 -.263E+00 0.891E+02 0.920E+03 -.806E-01 -.957E+01 -.303E+02 -.176E-03 0.318E-02 -.465E-03
-.372E+02 0.230E+03 0.123E+04 0.444E+02 -.271E+03 -.125E+04 -.717E+01 0.411E+02 0.272E+02 0.698E-02 -.308E-02 0.107E-02
0.337E+00 -.796E+02 -.889E+03 -.263E+00 0.891E+02 0.920E+03 -.806E-01 -.957E+01 -.303E+02 -.176E-03 0.318E-02 -.465E-03
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-.101E+02 -.215E+03 -.206E+01 0.101E+02 0.258E+03 -.266E+02 -.369E-01 -.423E+02 0.286E+02 -.180E-02 0.791E-02 -.934E-02
0.879E+02 0.669E+02 0.449E+03 -.978E+02 -.750E+02 -.419E+03 0.986E+01 0.820E+01 -.301E+02 -.360E-02 -.506E-02 0.617E-02
-.101E+02 -.215E+03 -.206E+01 0.101E+02 0.258E+03 -.266E+02 -.369E-01 -.423E+02 0.286E+02 -.180E-02 0.791E-02 -.934E-02
0.879E+02 0.669E+02 0.449E+03 -.978E+02 -.750E+02 -.419E+03 0.986E+01 0.820E+01 -.301E+02 -.360E-02 -.506E-02 0.617E-02
0.168E+03 0.150E+03 -.201E+03 -.202E+03 -.176E+03 0.189E+03 0.337E+02 0.264E+02 0.117E+02 -.227E-03 -.855E-03 -.665E-02
-.218E+03 -.137E+03 0.104E+04 0.251E+03 0.162E+03 -.105E+04 -.327E+02 -.251E+02 0.713E+01 -.234E-02 -.544E-02 0.485E-02
0.168E+03 0.150E+03 -.201E+03 -.202E+03 -.176E+03 0.189E+03 0.337E+02 0.264E+02 0.117E+02 -.227E-03 -.855E-03 -.665E-02
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0.138E+02 -.326E+01 0.147E+03 -.411E+02 -.154E+02 -.165E+03 0.273E+02 0.186E+02 0.184E+02 -.595E-02 -.207E-02 0.510E-02
0.136E+02 0.145E+02 0.656E+03 -.135E+02 -.136E+02 -.624E+03 -.182E+00 -.934E+00 -.318E+02 -.444E-03 -.650E-02 0.610E-02
0.138E+02 -.326E+01 0.147E+03 -.411E+02 -.154E+02 -.165E+03 0.273E+02 0.186E+02 0.184E+02 -.595E-02 -.207E-02 0.510E-02
0.136E+02 0.145E+02 0.656E+03 -.135E+02 -.136E+02 -.624E+03 -.182E+00 -.934E+00 -.318E+02 -.444E-03 -.650E-02 0.610E-02
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0.538E+02 -.291E+02 0.169E+03 -.762E+02 0.427E+02 -.140E+03 0.224E+02 -.136E+02 -.292E+02 -.565E-02 0.505E-02 0.634E-02
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0.311E+00 -.341E+01 -.786E+03 -.183E+02 0.609E+01 0.814E+03 0.180E+02 -.266E+01 -.278E+02 0.182E-02 -.188E-02 -.825E-02
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0.311E+00 -.341E+01 -.786E+03 -.183E+02 0.609E+01 0.814E+03 0.180E+02 -.266E+01 -.278E+02 0.182E-02 -.188E-02 -.825E-02
0.411E+02 -.118E+01 -.110E+04 -.604E+02 0.171E+02 0.113E+04 0.193E+02 -.159E+02 -.299E+02 -.433E-02 0.361E-02 -.317E-02
0.184E+01 -.128E+01 -.764E+03 0.156E+02 0.447E+01 0.791E+03 -.174E+02 -.323E+01 -.267E+02 0.113E-02 -.439E-02 -.932E-02
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0.184E+01 -.128E+01 -.764E+03 0.156E+02 0.447E+01 0.791E+03 -.174E+02 -.323E+01 -.267E+02 0.113E-02 -.439E-02 -.932E-02
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-.504E+02 -.170E+02 -.113E+04 0.877E+02 0.133E+02 0.111E+04 -.373E+02 0.370E+01 0.207E+02 0.271E-06 -.737E-02 0.979E-03
0.457E+01 -.102E+02 -.398E+03 -.263E+01 0.265E+02 0.422E+03 -.198E+01 -.164E+02 -.247E+02 0.131E-02 0.103E-02 -.951E-02
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0.457E+01 -.102E+02 -.398E+03 -.263E+01 0.265E+02 0.422E+03 -.198E+01 -.164E+02 -.247E+02 0.131E-02 0.103E-02 -.951E-02
-.911E+01 -.741E+02 0.699E+01 0.925E+01 0.823E+02 -.518E+01 -.146E+00 -.825E+01 -.184E+01 0.118E-03 -.333E-03 -.558E-03
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0.212E+02 -.997E+01 0.177E+03 -.248E+02 0.133E+02 -.182E+03 0.360E+01 -.327E+01 0.435E+01 0.120E-03 -.269E-03 0.141E-02
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0.212E+02 -.997E+01 0.177E+03 -.248E+02 0.133E+02 -.182E+03 0.360E+01 -.327E+01 0.435E+01 0.120E-03 -.269E-03 0.141E-02
0.412E+02 0.115E+02 0.903E+02 -.457E+02 -.110E+02 -.955E+02 0.463E+01 -.552E+00 0.536E+01 0.711E-03 -.173E-03 0.108E-02
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0.412E+02 0.115E+02 0.903E+02 -.457E+02 -.110E+02 -.955E+02 0.463E+01 -.552E+00 0.536E+01 0.711E-03 -.173E-03 0.108E-02
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0.398E+01 -.581E+02 -.225E+02 -.453E+01 0.654E+02 0.266E+02 0.561E+00 -.731E+01 -.390E+01 -.532E-03 0.334E-04 -.972E-03
-.964E+01 0.316E+02 0.196E+03 0.105E+02 -.376E+02 -.200E+03 -.891E+00 0.609E+01 0.469E+01 -.616E-04 0.158E-03 0.126E-02
0.398E+01 -.581E+02 -.225E+02 -.453E+01 0.654E+02 0.266E+02 0.561E+00 -.731E+01 -.390E+01 -.532E-03 0.334E-04 -.972E-03
-.964E+01 0.316E+02 0.196E+03 0.105E+02 -.376E+02 -.200E+03 -.891E+00 0.609E+01 0.469E+01 -.616E-04 0.158E-03 0.126E-02
-.731E+02 -.126E+02 0.633E+02 0.809E+02 0.133E+02 -.654E+02 -.776E+01 -.699E+00 0.218E+01 -.944E-04 0.309E-03 0.529E-03
0.663E+01 -.809E+01 0.158E+03 -.104E+02 0.864E+01 -.163E+03 0.386E+01 -.581E+00 0.491E+01 0.259E-03 -.422E-04 0.101E-02
-.731E+02 -.126E+02 0.633E+02 0.809E+02 0.133E+02 -.654E+02 -.776E+01 -.699E+00 0.218E+01 -.944E-04 0.309E-03 0.529E-03
0.663E+01 -.809E+01 0.158E+03 -.104E+02 0.864E+01 -.163E+03 0.386E+01 -.581E+00 0.491E+01 0.259E-03 -.422E-04 0.101E-02
0.297E+02 0.286E+02 0.804E+02 -.319E+02 -.331E+02 -.844E+02 0.222E+01 0.457E+01 0.404E+01 -.488E-03 -.109E-03 0.848E-03
-.572E+02 -.310E+02 0.116E+03 0.639E+02 0.347E+02 -.118E+03 -.668E+01 -.370E+01 0.211E+01 0.633E-04 -.329E-03 0.120E-02
0.297E+02 0.286E+02 0.804E+02 -.319E+02 -.331E+02 -.844E+02 0.222E+01 0.457E+01 0.404E+01 -.488E-03 -.109E-03 0.848E-03
-.572E+02 -.310E+02 0.116E+03 0.639E+02 0.347E+02 -.118E+03 -.668E+01 -.370E+01 0.211E+01 0.633E-04 -.329E-03 0.120E-02
0.120E+01 -.202E+02 -.435E+02 -.217E+01 0.244E+02 0.378E+02 0.985E+00 -.421E+01 0.570E+01 0.163E-03 0.318E-04 -.156E-02
0.206E+02 0.601E+02 -.141E+03 -.212E+02 -.671E+02 0.139E+03 0.600E+00 0.696E+01 0.299E+01 -.334E-03 -.233E-03 -.940E-03
0.120E+01 -.202E+02 -.435E+02 -.217E+01 0.244E+02 0.378E+02 0.985E+00 -.421E+01 0.570E+01 0.163E-03 0.318E-04 -.156E-02
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0.508E+02 -.165E+02 -.150E+03 -.572E+02 0.187E+02 0.147E+03 0.643E+01 -.215E+01 0.308E+01 -.941E-04 0.342E-03 -.964E-03
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0.384E+02 0.128E+02 -.798E+01 -.451E+02 -.146E+02 0.436E+01 0.667E+01 0.187E+01 0.362E+01 -.722E-05 0.420E-04 -.163E-02
0.446E+02 -.672E+02 -.194E+03 -.493E+02 0.742E+02 0.194E+03 0.474E+01 -.692E+01 -.120E-01 -.296E-03 0.387E-04 -.168E-03
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-.340E+02 0.211E+02 -.222E+01 0.403E+02 -.237E+02 -.213E+01 -.625E+01 0.257E+01 0.435E+01 -.760E-04 0.146E-04 -.159E-02
0.289E+02 0.498E+02 -.246E+03 -.319E+02 -.552E+02 0.252E+03 0.295E+01 0.544E+01 -.579E+01 0.251E-04 -.195E-03 -.188E-03
-.340E+02 0.211E+02 -.222E+01 0.403E+02 -.237E+02 -.213E+01 -.625E+01 0.257E+01 0.435E+01 -.760E-04 0.146E-04 -.159E-02
-----------------------------------------------------------------------------------------------
-.591E+02 0.146E+02 0.188E+03 -.831E-12 -.604E-13 -.168E-12 0.591E+02 -.146E+02 -.188E+03 -.107E-01 -.268E-01 -.585E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04836 9.74019 15.17751 0.011017 -0.032252 0.001944
3.44312 4.78990 15.17751 0.011017 -0.032252 0.001944
6.83472 9.17165 21.20681 -0.012263 0.003916 -0.028443
3.22949 4.22135 21.20681 -0.012263 0.003916 -0.028443
3.19587 8.21815 19.01981 0.009729 0.064275 0.039026
4.07593 1.26956 12.86373 -0.003585 0.057022 -0.087004
6.80110 3.26786 19.01981 0.009729 0.064275 0.039026
0.47070 6.21985 12.86373 -0.003585 0.057022 -0.087004
0.86429 2.52156 18.84878 -0.071202 -0.018280 0.029207
6.53422 6.89763 12.26140 0.009286 0.040006 -0.066726
4.46952 7.47186 18.84878 -0.071202 -0.018280 0.029207
2.92899 1.94734 12.26140 0.009286 0.040006 -0.066726
3.18235 8.69698 20.52320 -0.006728 -0.009579 0.014805
4.38462 -0.01780 12.23950 0.021892 0.001462 -0.049826
6.78758 3.74669 20.52320 -0.006728 -0.009579 0.014805
0.77938 4.93249 12.23950 0.021892 0.001462 -0.049826
3.10515 9.42147 18.22295 0.005785 0.026076 -0.042517
3.69864 0.96496 14.35382 -0.059677 0.014405 0.012096
6.71038 4.47117 18.22295 0.005785 0.026076 -0.042517
0.09341 5.91526 14.35382 -0.059677 0.014405 0.012096
2.05102 7.29200 18.83443 0.056796 0.023511 0.014947
5.26671 2.18009 12.90064 -0.045215 -0.028177 0.009808
5.65626 2.34171 18.83443 0.056796 0.023511 0.014947
1.66147 7.13039 12.90064 -0.045215 -0.028177 0.009808
1.02886 0.58218 16.75769 0.010492 -0.054652 0.022714
5.74086 8.61424 14.01425 -0.028219 -0.040492 0.064482
4.63410 5.53247 16.75769 0.010492 -0.054652 0.022714
2.13563 3.66395 14.01425 -0.028219 -0.040492 0.064482
1.67129 5.02075 16.28175 0.030839 0.042871 -0.064090
4.96262 4.66025 13.90119 -0.011450 -0.059344 -0.013640
5.27652 0.07045 16.28175 0.030839 0.042871 -0.064090
1.35739 9.61055 13.90119 -0.011450 -0.059344 -0.013640
0.58355 7.85270 16.01634 -0.034490 -0.015153 -0.025422
6.91491 1.96652 14.82573 0.033964 0.011326 -0.019559
4.18878 2.90241 16.01634 -0.034490 -0.015153 -0.025422
3.30968 6.91682 14.82573 0.033964 0.011326 -0.019559
1.17241 0.61819 20.69411 0.004707 -0.001312 -0.010047
1.09972 7.84647 21.95935 0.006248 -0.004124 -0.034998
4.77765 5.56848 20.69411 0.004707 -0.001312 -0.010047
4.70495 2.89617 21.95935 0.006248 -0.004124 -0.034998
1.64483 5.52333 20.66060 0.004216 -0.054944 0.037818
1.72457 2.96331 21.97314 -0.021447 0.011237 -0.023006
5.25007 0.57304 20.66060 0.004216 -0.054944 0.037818
5.32980 7.91361 21.97314 -0.021447 0.011237 -0.023006
3.13822 5.23157 23.10358 0.053903 -0.023018 -0.054591
3.26249 3.45908 19.34964 -0.030981 -0.015348 -0.009460
6.74345 0.28128 23.10358 0.053903 -0.023018 -0.054591
6.86773 8.40938 19.34964 -0.030981 -0.015348 -0.009460
1.06743 1.52778 16.97820 -0.034724 -0.011609 -0.065769
6.12380 7.92850 13.37326 -0.010936 -0.040080 -0.041154
4.67267 6.47808 16.97820 -0.034724 -0.011609 -0.065769
2.51857 2.97821 13.37326 -0.010936 -0.040080 -0.041154
1.82046 0.16399 17.15677 -0.024691 -0.016000 0.002577
5.18403 9.13518 13.33857 -0.004853 0.016253 -0.004512
5.42569 5.11428 17.15677 -0.024691 -0.016000 0.002577
1.57880 4.18488 13.33857 -0.004853 0.016253 -0.004512
1.01361 5.12884 15.52142 0.062560 0.005691 0.074096
5.83448 5.11621 14.04170 0.003784 0.021994 0.002037
4.61885 0.17855 15.52142 0.062560 0.005691 0.074096
2.22924 0.16592 14.04170 0.003784 0.021994 0.002037
1.60038 5.88521 16.72752 0.038516 -0.014885 0.129201
5.09443 3.87627 13.30828 -0.005823 -0.007958 0.035280
5.20561 0.93491 16.72752 0.038516 -0.014885 0.129201
1.48919 8.82656 13.30828 -0.005823 -0.007958 0.035280
1.52533 7.93051 15.74560 0.009875 -0.013655 0.019914
6.28692 2.06449 14.01992 0.045891 -0.035012 -0.023616
5.13057 2.98021 15.74560 0.009875 -0.013655 0.019914
2.68169 7.01479 14.01992 0.045891 -0.035012 -0.023616
0.26145 7.12902 15.36635 0.005049 0.076786 0.010636
0.53481 2.42641 14.55146 -0.018262 -0.010446 0.035548
3.86669 2.17872 15.36635 0.005049 0.076786 0.010636
4.14004 7.37670 14.55146 -0.018262 -0.010446 0.035548
1.04177 1.20880 19.88691 0.003043 -0.022253 0.011069
1.02832 6.93940 21.55648 0.010841 0.023875 0.040763
4.64701 6.15909 19.88691 0.003043 -0.022253 0.011069
4.63356 1.98910 21.55648 0.010841 0.023875 0.040763
1.97909 0.06330 20.51036 0.035366 -0.016020 -0.031228
1.94963 8.15549 21.52407 -0.026901 0.028916 0.022526
5.58433 5.01360 20.51036 0.035366 -0.016020 -0.031228
5.55486 3.20520 21.52407 -0.026901 0.028916 0.022526
0.83789 4.97500 20.46960 -0.041097 0.004664 -0.023715
0.86482 3.24311 21.54884 0.044584 0.025453 0.001247
4.44312 0.02470 20.46960 -0.041097 0.004664 -0.023715
4.47006 8.19341 21.54884 0.044584 0.025453 0.001247
1.82015 6.10507 19.84486 -0.009948 0.013866 -0.038462
1.73835 2.00552 21.71522 0.016075 0.018525 0.016376
5.42538 1.15478 19.84486 -0.009948 0.013866 -0.038462
5.34359 6.95582 21.71522 0.016075 0.018525 0.016376
2.56891 6.02263 23.11987 -0.023132 0.052178 -0.018519
2.42268 3.21426 18.88862 -0.027409 0.015230 0.027723
6.17414 1.07233 23.11987 -0.023132 0.052178 -0.018519
6.02792 8.16455 18.88862 -0.027409 0.015230 0.027723
6.38257 9.57567 23.77190 -0.032898 -0.054388 0.079608
0.41898 8.08849 18.81474 0.051472 -0.000556 0.020858
2.77733 4.62538 23.77190 -0.032898 -0.054388 0.079608
4.02421 3.13819 18.81474 0.051472 -0.000556 0.020858
-----------------------------------------------------------------------------------
total drift: -0.005828 0.001038 0.000280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2663143357 eV
energy without entropy= -505.2663143357 energy(sigma->0) = -505.26631434
d Force = 0.7694823E-02[ 0.576E-02, 0.963E-02] d Energy = 0.7626629E-02 0.682E-04
d Force = 0.1219342E+02[ 0.122E+02, 0.122E+02] d Ewald = 0.1219340E+02 0.217E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007627 1 .order -0.007695 -0.009630 -0.005760
(g-gl).g = 0.301E-01 g.g = 0.287E-01 gl.gl = 0.476E-01
g(Force) = 0.287E-01 g(Stress)= 0.000E+00 ortho = 0.214E-02
gamma = 0.63241
trial = 0.32030
opt step = 1.04978 (harmonic = 0.79700) maximal distance =0.04423157
next E = -505.272068 (d E = -0.01338)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1953298E-01 (-0.1277306E+01)
number of electron 319.9999985 magnetization
augmentation part 24.2949236 magnetization
free energy = -0.499796446274E+03 energy without entropy= -0.499796446274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2254546E-01 (-0.2586796E-01)
number of electron 319.9999985 magnetization
augmentation part 24.2997469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
0.9017
free energy = -0.499818991734E+03 energy without entropy= -0.499818991734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1711109E-02 (-0.5509407E-03)
number of electron 319.9999985 magnetization
augmentation part 24.2965729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
0.9579 2.0652
free energy = -0.499817280625E+03 energy without entropy= -0.499817280625E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5529546E-03 (-0.6077950E-03)
number of electron 319.9999985 magnetization
augmentation part 24.2948446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.2452 0.8303 0.8303
free energy = -0.499816727670E+03 energy without entropy= -0.499816727670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3981860E-04 (-0.1121389E-03)
number of electron 319.9999985 magnetization
augmentation part 24.2955051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.3269 0.8710 0.9197 0.9197
free energy = -0.499816687852E+03 energy without entropy= -0.499816687852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2556810E-04 (-0.2698780E-04)
number of electron 319.9999985 magnetization
augmentation part 24.2957469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
2.3791 1.1034 1.1034 0.9624 0.9624
free energy = -0.499816662284E+03 energy without entropy= -0.499816662284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 72( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1071603E-06 (-0.2464028E-05)
number of electron 319.9999985 magnetization
augmentation part 24.2957469 magnetization
free energy = -0.499816662391E+03 energy without entropy= -0.499816662391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6094 2 -41.6094 3 -44.3919 4 -44.3919 5 -99.8037
6 -96.6586 7 -99.8037 8 -96.6586 9 -79.5456 10 -76.1328
11 -79.5456 12 -76.1328 13 -79.8776 14 -76.1449 15 -79.8776
16 -76.1449 17 -79.1594 18 -76.7483 19 -79.1594 20 -76.7483
21 -79.5073 22 -76.4741 23 -79.5073 24 -76.4741 25 -78.5211
26 -76.8388 27 -78.5211 28 -76.8388 29 -77.9106 30 -77.0021
31 -77.9106 32 -77.0021 33 -77.8303 34 -77.3827 35 -77.8303
36 -77.3827 37 -80.5329 38 -80.4040 39 -80.5329 40 -80.4040
41 -80.5044 42 -80.3292 43 -80.5044 44 -80.3292 45 -81.2749
46 -79.6612 47 -81.2749 48 -79.6612 49 -42.4711 50 -39.8921
51 -42.4711 52 -39.8921 53 -42.1897 54 -39.8468 55 -42.1897
56 -39.8468 57 -40.9034 58 -40.3589 59 -40.9034 60 -40.3589
61 -41.9130 62 -40.3625 63 -41.9130 64 -40.3625 65 -41.6737
66 -40.1331 67 -41.6737 68 -40.1331 69 -40.6286 70 -41.0112
71 -40.6286 72 -41.0113 73 -43.5042 74 -43.8901 75 -43.5042
76 -43.8901 77 -43.8731 78 -43.6749 79 -43.8731 80 -43.6749
81 -43.9147 82 -43.7179 83 -43.9147 84 -43.7179 85 -43.2830
86 -43.8014 87 -43.2830 88 -43.8014 89 -45.0376 90 -42.9924
91 -45.0376 92 -42.9924 93 -45.1487 94 -43.0962 95 -45.1487
96 -43.0962
E-fermi : -2.2927 XC(G=0): -4.2205 alpha+bet : -3.1374
Fermi energy: -2.2927492507
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2267 2.00000
2 -28.2079 2.00000
3 -26.0004 2.00000
4 -25.9879 2.00000
5 -25.4467 2.00000
6 -25.3523 2.00000
7 -25.2830 2.00000
8 -25.1901 2.00000
9 -25.1379 2.00000
10 -25.1332 2.00000
11 -25.1089 2.00000
12 -24.9075 2.00000
13 -24.8167 2.00000
14 -24.7512 2.00000
15 -24.3822 2.00000
16 -24.3788 2.00000
17 -24.1139 2.00000
18 -24.1047 2.00000
19 -24.0898 2.00000
20 -24.0510 2.00000
21 -23.8025 2.00000
22 -23.7148 2.00000
23 -23.2536 2.00000
24 -23.2327 2.00000
25 -22.7441 2.00000
26 -22.7194 2.00000
27 -22.4349 2.00000
28 -22.3920 2.00000
29 -22.0029 2.00000
30 -21.9968 2.00000
31 -21.7397 2.00000
32 -21.7062 2.00000
33 -21.6116 2.00000
34 -21.5127 2.00000
35 -21.0432 2.00000
36 -20.9033 2.00000
37 -20.8786 2.00000
38 -20.7213 2.00000
39 -20.7187 2.00000
40 -20.6741 2.00000
41 -14.5380 2.00000
42 -14.1839 2.00000
43 -13.8171 2.00000
44 -13.7838 2.00000
45 -13.5966 2.00000
46 -13.4806 2.00000
47 -13.2318 2.00000
48 -12.8940 2.00000
49 -12.6491 2.00000
50 -12.6477 2.00000
51 -12.5770 2.00000
52 -12.5095 2.00000
53 -12.3337 2.00000
54 -12.2962 2.00000
55 -11.6910 2.00000
56 -11.6147 2.00000
57 -11.5282 2.00000
58 -11.5061 2.00000
59 -11.4807 2.00000
60 -11.3401 2.00000
61 -11.2295 2.00000
62 -10.9852 2.00000
63 -10.9157 2.00000
64 -10.8931 2.00000
65 -10.6691 2.00000
66 -10.5605 2.00000
67 -10.4577 2.00000
68 -10.4032 2.00000
69 -10.3479 2.00000
70 -10.2792 2.00000
71 -10.2202 2.00000
72 -10.1534 2.00000
73 -10.1472 2.00000
74 -10.0246 2.00000
75 -9.9095 2.00000
76 -9.9030 2.00000
77 -9.8867 2.00000
78 -9.7628 2.00000
79 -9.7594 2.00000
80 -9.6608 2.00000
81 -9.5421 2.00000
82 -9.5306 2.00000
83 -9.4992 2.00000
84 -9.3913 2.00000
85 -9.2557 2.00000
86 -9.0416 2.00000
87 -8.7008 2.00000
88 -8.6518 2.00000
89 -8.5367 2.00000
90 -8.4327 2.00000
91 -8.4155 2.00000
92 -8.2731 2.00000
93 -8.2558 2.00000
94 -8.2022 2.00000
95 -8.0972 2.00000
96 -8.0860 2.00000
97 -8.0032 2.00000
98 -7.9642 2.00000
99 -7.8093 2.00000
100 -7.7804 2.00000
101 -7.7014 2.00000
102 -7.6989 2.00000
103 -7.6651 2.00000
104 -7.6573 2.00000
105 -7.6458 2.00000
106 -7.6129 2.00000
107 -7.5713 2.00000
108 -7.5665 2.00000
109 -7.4826 2.00000
110 -7.4679 2.00000
111 -7.4493 2.00000
112 -7.3239 2.00000
113 -7.3032 2.00000
114 -7.2712 2.00000
115 -7.2546 2.00000
116 -7.2147 2.00000
117 -7.1839 2.00000
118 -7.0684 2.00000
119 -7.0373 2.00000
120 -6.8151 2.00000
121 -6.6813 2.00000
122 -6.6703 2.00000
123 -6.5336 2.00000
124 -6.4922 2.00000
125 -6.4485 2.00000
126 -6.2244 2.00000
127 -6.1391 2.00000
128 -5.9934 2.00000
129 -5.9861 2.00000
130 -5.9136 2.00000
131 -5.8181 2.00000
132 -5.7340 2.00000
133 -5.4665 2.00000
134 -5.4012 2.00000
135 -5.3435 2.00000
136 -5.2002 2.00000
137 -5.1724 2.00000
138 -5.0901 2.00000
139 -4.9952 2.00000
140 -4.8743 2.00000
141 -4.8360 2.00000
142 -4.7813 2.00000
143 -4.6454 2.00000
144 -4.5877 2.00000
145 -4.4899 2.00000
146 -4.4063 2.00000
147 -4.3902 2.00000
148 -4.3616 2.00000
149 -4.3510 2.00000
150 -4.2572 2.00000
151 -4.1256 2.00000
152 -4.1092 2.00000
153 -3.8422 2.00000
154 -3.7517 2.00000
155 -2.9273 2.00000
156 -2.9193 2.00000
157 -2.8551 2.00000
158 -2.7882 2.00000
159 -2.5443 2.00000
160 -2.5436 2.00000
161 -1.1342 0.00000
162 0.1533 0.00000
163 0.3303 0.00000
164 0.7764 0.00000
165 1.3475 0.00000
166 1.5215 0.00000
167 1.9644 0.00000
168 2.1068 0.00000
169 2.2266 0.00000
170 2.2656 0.00000
171 2.3329 0.00000
172 2.4984 0.00000
173 2.6729 0.00000
174 2.6865 0.00000
175 2.8748 0.00000
176 3.0193 0.00000
177 3.0471 0.00000
178 3.1259 0.00000
179 3.1531 0.00000
180 3.2815 0.00000
181 3.2989 0.00000
182 3.3498 0.00000
183 3.5224 0.00000
184 3.5846 0.00000
185 3.6341 0.00000
186 3.8237 0.00000
187 3.8341 0.00000
188 3.8824 0.00000
189 3.8923 0.00000
190 4.0354 0.00000
191 4.0513 0.00000
192 4.1455 0.00000
193 4.1945 0.00000
194 4.2310 0.00000
195 4.3398 0.00000
196 4.4262 0.00000
197 4.4297 0.00000
198 4.5676 0.00000
199 4.6149 0.00000
200 4.8538 0.00000
201 4.9511 0.00000
202 5.0191 0.00000
203 5.1277 0.00000
204 5.1420 0.00000
205 5.2474 0.00000
206 5.2552 0.00000
207 5.3056 0.00000
208 5.3764 0.00000
209 5.4421 0.00000
210 5.4662 0.00000
211 5.5582 0.00000
212 5.5593 0.00000
213 5.5958 0.00000
214 5.6658 0.00000
215 5.6717 0.00000
216 5.7616 0.00000
217 5.8297 0.00000
218 5.8555 0.00000
219 5.8962 0.00000
220 6.0048 0.00000
221 6.0102 0.00000
222 6.0227 0.00000
223 6.0847 0.00000
224 6.1723 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2198 2.00000
2 -28.2103 2.00000
3 -25.9966 2.00000
4 -25.9904 2.00000
5 -25.4299 2.00000
6 -25.3859 2.00000
7 -25.2554 2.00000
8 -25.2109 2.00000
9 -25.1266 2.00000
10 -25.1144 2.00000
11 -25.0906 2.00000
12 -24.9773 2.00000
13 -24.8047 2.00000
14 -24.7726 2.00000
15 -24.4352 2.00000
16 -24.4293 2.00000
17 -24.1720 2.00000
18 -24.1575 2.00000
19 -23.9437 2.00000
20 -23.9326 2.00000
21 -23.7832 2.00000
22 -23.7263 2.00000
23 -23.2488 2.00000
24 -23.2382 2.00000
25 -22.7385 2.00000
26 -22.7262 2.00000
27 -22.4227 2.00000
28 -22.4012 2.00000
29 -22.0280 2.00000
30 -22.0234 2.00000
31 -21.7353 2.00000
32 -21.6591 2.00000
33 -21.6109 2.00000
34 -21.5287 2.00000
35 -20.9855 2.00000
36 -20.9213 2.00000
37 -20.8475 2.00000
38 -20.7528 2.00000
39 -20.7156 2.00000
40 -20.7047 2.00000
41 -14.5189 2.00000
42 -14.3610 2.00000
43 -13.8083 2.00000
44 -13.7911 2.00000
45 -13.5938 2.00000
46 -13.5270 2.00000
47 -13.1062 2.00000
48 -12.9951 2.00000
49 -12.8261 2.00000
50 -12.8240 2.00000
51 -12.5133 2.00000
52 -12.4990 2.00000
53 -12.2581 2.00000
54 -12.2015 2.00000
55 -11.6728 2.00000
56 -11.6633 2.00000
57 -11.4331 2.00000
58 -11.4109 2.00000
59 -11.2992 2.00000
60 -11.2975 2.00000
61 -11.2452 2.00000
62 -10.9842 2.00000
63 -10.9438 2.00000
64 -10.9177 2.00000
65 -10.6354 2.00000
66 -10.5378 2.00000
67 -10.4107 2.00000
68 -10.4032 2.00000
69 -10.2932 2.00000
70 -10.2484 2.00000
71 -10.2220 2.00000
72 -10.1687 2.00000
73 -10.0564 2.00000
74 -9.9890 2.00000
75 -9.8774 2.00000
76 -9.8451 2.00000
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78 -9.8038 2.00000
79 -9.7968 2.00000
80 -9.7040 2.00000
81 -9.5788 2.00000
82 -9.5778 2.00000
83 -9.4563 2.00000
84 -9.3468 2.00000
85 -9.2919 2.00000
86 -9.1824 2.00000
87 -8.6360 2.00000
88 -8.6213 2.00000
89 -8.4983 2.00000
90 -8.4727 2.00000
91 -8.3637 2.00000
92 -8.3614 2.00000
93 -8.2167 2.00000
94 -8.1215 2.00000
95 -8.0772 2.00000
96 -8.0292 2.00000
97 -8.0145 2.00000
98 -7.9472 2.00000
99 -7.8596 2.00000
100 -7.8019 2.00000
101 -7.7695 2.00000
102 -7.7611 2.00000
103 -7.7321 2.00000
104 -7.7203 2.00000
105 -7.6952 2.00000
106 -7.6447 2.00000
107 -7.6129 2.00000
108 -7.5830 2.00000
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114 -7.2659 2.00000
115 -7.2486 2.00000
116 -7.2312 2.00000
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118 -7.1227 2.00000
119 -6.9431 2.00000
120 -6.8483 2.00000
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122 -6.5834 2.00000
123 -6.5522 2.00000
124 -6.4861 2.00000
125 -6.4736 2.00000
126 -6.3427 2.00000
127 -6.1238 2.00000
128 -6.0681 2.00000
129 -5.9558 2.00000
130 -5.9205 2.00000
131 -5.8574 2.00000
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138 -5.1126 2.00000
139 -4.9838 2.00000
140 -4.9268 2.00000
141 -4.7975 2.00000
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145 -4.5054 2.00000
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149 -4.3235 2.00000
150 -4.2821 2.00000
151 -4.0720 2.00000
152 -4.0659 2.00000
153 -3.8144 2.00000
154 -3.7667 2.00000
155 -2.9212 2.00000
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159 -2.5473 2.00000
160 -2.5460 2.00000
161 -0.7658 0.00000
162 -0.0163 0.00000
163 0.6821 0.00000
164 0.9186 0.00000
165 1.0480 0.00000
166 1.5979 0.00000
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soft charge-density along one line, spin component 1
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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 ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288512
Edisp (eV): -5.45258
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81473.44190 81928.38791-88555.33166 -521.99631 213.53949 595.65440
Hartree 86233.97822 86599.36959-80727.66713 -340.20465 100.25863 335.04970
E(xc) -1471.39886 -1470.83769 -1474.17411 -0.70646 0.37556 1.83049
Local ************************164924.63077 842.93084 -280.89241 -885.84080
n-local -840.82847 -836.59892 -859.62476 -3.06837 -2.14153 2.47810
augment 207.92955 208.36775 219.53239 1.03801 -2.34620 -2.65118
Kinetic 6081.32247 6079.21670 6264.87067 18.37968 -29.04409 -46.27681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83625 -6.88540 -5.93196 0.12845 -0.09260 0.07857
-------------------------------------------------------------------------------------
Total 5.55764 3.09073 -0.95716 -3.49881 -0.34315 0.32246
in kB 4.79736 2.66793 -0.82622 -3.02018 -0.29620 0.27835
external pressure = 2.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
-.611E+02 0.130E+02 0.187E+03 0.426E-13 0.547E-12 0.568E-11 0.611E+02 -.130E+02 -.187E+03 -.106E-01 -.696E-02 -.992E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04470 9.73490 15.18135 0.037048 -0.005238 -0.028139
3.43946 4.78460 15.18135 0.037048 -0.005238 -0.028139
6.83148 9.17046 21.20602 0.026401 0.013985 -0.026178
3.22624 4.22017 21.20602 0.026401 0.013985 -0.026178
3.19725 8.22195 19.01991 -0.057943 -0.010497 0.137792
4.07666 1.26636 12.86210 0.021636 -0.172252 -0.260064
6.80249 3.27166 19.01991 -0.057943 -0.010497 0.137792
0.47143 6.21666 12.86210 0.021636 -0.172252 -0.260064
0.86472 2.52485 18.85269 -0.047138 0.019784 0.000967
6.53301 6.89042 12.25986 0.011594 0.056030 -0.063836
4.46996 7.47515 18.85269 -0.047138 0.019784 0.000967
2.92778 1.94012 12.25986 0.011594 0.056030 -0.063836
3.18182 8.69932 20.52807 -0.002091 -0.001142 -0.085169
4.39250 -0.02108 12.23212 -0.040469 0.159104 0.078257
6.78705 3.74903 20.52807 -0.002091 -0.001142 -0.085169
0.78727 4.92921 12.23212 -0.040469 0.159104 0.078257
3.10320 9.42562 18.22325 0.031537 0.000815 -0.013699
3.69520 0.95912 14.35072 -0.041092 0.042443 0.051599
6.70843 4.47532 18.22325 0.031537 0.000815 -0.013699
0.08997 5.90942 14.35072 -0.041092 0.042443 0.051599
2.05327 7.29252 18.83653 0.080073 0.078797 -0.000667
5.26557 2.17550 12.90059 0.002433 0.042816 0.046223
5.65851 2.34222 18.83653 0.080073 0.078797 -0.000667
1.66034 7.12579 12.90059 0.002433 0.042816 0.046223
1.02048 0.57931 16.76747 -0.021894 -0.118731 -0.009746
5.74105 8.60750 14.01259 0.034003 -0.058289 0.165739
4.62572 5.52960 16.76747 -0.021894 -0.118731 -0.009746
2.13581 3.65721 14.01259 0.034003 -0.058289 0.165739
1.66627 5.02728 16.26557 0.088808 0.121116 0.109736
4.96196 4.65923 13.90506 -0.030143 -0.101452 -0.026532
5.27150 0.07698 16.26557 0.088808 0.121116 0.109736
1.35673 9.60953 13.90506 -0.030143 -0.101452 -0.026532
0.58014 7.85665 16.02009 0.083531 -0.101369 -0.139752
6.92069 1.96755 14.82578 -0.093474 -0.052214 0.009711
4.18538 2.90636 16.02009 0.083531 -0.101369 -0.139752
3.31546 6.91784 14.82578 -0.093474 -0.052214 0.009711
1.17289 0.61643 20.69311 0.030207 -0.017453 0.008978
1.09616 7.84917 21.95931 0.126916 -0.053938 -0.109637
4.77812 5.56673 20.69311 0.030207 -0.017453 0.008978
4.70140 2.89888 21.95931 0.126916 -0.053938 -0.109637
1.64653 5.51954 20.65787 -0.066380 -0.059684 0.040505
1.72730 2.96449 21.97146 -0.098709 -0.014910 -0.052505
5.25177 0.56924 20.65787 -0.066380 -0.059684 0.040505
5.33254 7.91479 21.97146 -0.098709 -0.014910 -0.052505
3.13775 5.22807 23.10490 0.026266 0.167337 -0.148079
3.26354 3.46066 19.34869 -0.115260 0.009871 0.033049
6.74298 0.27777 23.10490 0.026266 0.167337 -0.148079
6.86878 8.41095 19.34869 -0.115260 0.009871 0.033049
1.06783 1.52803 16.96459 -0.025293 0.058260 -0.048940
6.12685 7.92218 13.37453 -0.022373 -0.052487 -0.071642
4.67307 6.47833 16.96459 -0.025293 0.058260 -0.048940
2.52161 2.97189 13.37453 -0.022373 -0.052487 -0.071642
1.81617 0.16456 17.16113 -0.013637 -0.015746 0.009324
5.19052 9.13053 13.33822 -0.066036 0.054897 -0.082551
5.42140 5.11485 17.16113 -0.013637 -0.015746 0.009324
1.58528 4.18024 13.33822 -0.066036 0.054897 -0.082551
1.01250 5.15958 15.50659 -0.004823 -0.011237 -0.000457
5.83501 5.11241 14.04480 0.015355 0.042214 0.006907
4.61773 0.20929 15.50659 -0.004823 -0.011237 -0.000457
2.22977 0.16212 14.04480 0.015355 0.042214 0.006907
1.60136 5.87941 16.73931 0.044774 -0.109374 0.060826
5.09460 3.87498 13.31233 -0.018190 0.002255 0.041252
5.20659 0.92912 16.73931 0.044774 -0.109374 0.060826
1.48936 8.82527 13.31233 -0.018190 0.002255 0.041252
1.52629 7.93134 15.75024 -0.140312 -0.024512 0.058848
6.29382 2.06243 14.01954 0.048479 -0.030106 -0.012478
5.13152 2.98104 15.75024 -0.140312 -0.024512 0.058848
2.68859 7.01273 14.01954 0.048479 -0.030106 -0.012478
0.25823 7.13228 15.36788 0.027762 0.134511 0.066134
0.53688 2.42937 14.55419 0.094742 0.048610 -0.009024
3.86347 2.18198 15.36788 0.027762 0.134511 0.066134
4.14211 7.37967 14.55419 0.094742 0.048610 -0.009024
1.04242 1.20708 19.88797 -0.013307 -0.000814 -0.013442
1.02850 6.93888 21.55942 0.010029 0.092040 0.061176
4.64766 6.15738 19.88797 -0.013307 -0.000814 -0.013442
4.63374 1.98859 21.55942 0.010029 0.092040 0.061176
1.98196 0.06438 20.50740 0.006420 -0.016640 -0.005244
1.95019 8.15856 21.52376 -0.133884 -0.005725 0.068245
5.58720 5.01467 20.50740 0.006420 -0.016640 -0.005244
5.55542 3.20827 21.52376 -0.133884 -0.005725 0.068245
0.83371 4.97598 20.46849 0.019999 0.034132 -0.003495
0.86567 3.24673 21.54787 0.098909 -0.007186 0.028936
4.43894 0.02568 20.46849 0.019999 0.034132 -0.003495
4.47090 8.19702 21.54787 0.098909 -0.007186 0.028936
1.82052 6.10528 19.84512 -0.001792 0.014093 -0.040421
1.73900 2.00550 21.71479 0.010479 0.053730 0.021414
5.42575 1.15498 19.84512 -0.001792 0.014093 -0.040421
5.34424 6.95580 21.71479 0.010479 0.053730 0.021414
2.56631 6.02107 23.12017 0.053245 -0.063935 -0.009071
2.42164 3.21491 18.89117 -0.005756 0.011465 0.025574
6.17154 1.07077 23.12017 0.053245 -0.063935 -0.009071
6.02687 8.16520 18.89117 -0.005756 0.011465 0.025574
6.38399 9.57214 23.77078 -0.082543 -0.120580 0.161637
0.41838 8.09079 18.81510 0.111896 -0.032795 -0.032062
2.77875 4.62185 23.77078 -0.082543 -0.120580 0.161637
4.02361 3.14050 18.81510 0.111896 -0.032795 -0.032062
-----------------------------------------------------------------------------------
total drift: -0.004031 -0.004976 0.002407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2692465409 eV
energy without entropy= -505.2692465409 energy(sigma->0) = -505.26924654
d Force = 0.3041615E-02[-0.703E-02, 0.131E-01] d Energy = 0.2932205E-02 0.109E-03
d Force = 0.2807920E+02[ 0.283E+02, 0.279E+02] d Ewald = 0.2807908E+02 0.123E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4171034E-03 (-0.1553755E+00)
number of electron 319.9999984 magnetization
augmentation part 24.2980292 magnetization
free energy = -0.499816245180E+03 energy without entropy= -0.499816245180E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2712526E-02 (-0.3114061E-02)
number of electron 319.9999984 magnetization
augmentation part 24.2973580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
0.9162
free energy = -0.499818957706E+03 energy without entropy= -0.499818957706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1952618E-03 (-0.6831971E-04)
number of electron 319.9999984 magnetization
augmentation part 24.2976187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
0.9606 1.9904
free energy = -0.499818762444E+03 energy without entropy= -0.499818762444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4616229E-04 (-0.7085498E-04)
number of electron 319.9999984 magnetization
augmentation part 24.2977959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.2102 0.8362 0.8362
free energy = -0.499818716282E+03 energy without entropy= -0.499818716282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1791188E-05 (-0.1215132E-04)
number of electron 319.9999984 magnetization
augmentation part 24.2976926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.3084 0.8667 0.9535 0.9535
free energy = -0.499818714491E+03 energy without entropy= -0.499818714491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 73( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5059701E-06 (-0.3352579E-05)
number of electron 319.9999984 magnetization
augmentation part 24.2976926 magnetization
free energy = -0.499818713985E+03 energy without entropy= -0.499818713985E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.6088 2 -41.6088 3 -44.3982 4 -44.3982 5 -99.7993
6 -96.6594 7 -99.7993 8 -96.6594 9 -79.5419 10 -76.1329
11 -79.5419 12 -76.1329 13 -79.8775 14 -76.1578 15 -79.8775
16 -76.1578 17 -79.1475 18 -76.7390 19 -79.1475 20 -76.7390
21 -79.5077 22 -76.4716 23 -79.5077 24 -76.4716 25 -78.5171
26 -76.8357 27 -78.5171 28 -76.8357 29 -77.9151 30 -77.0024
31 -77.9151 32 -77.0024 33 -77.8194 34 -77.3824 35 -77.8194
36 -77.3824 37 -80.5353 38 -80.4082 39 -80.5353 40 -80.4082
41 -80.5061 42 -80.3305 43 -80.5061 44 -80.3305 45 -81.2771
46 -79.6613 47 -81.2771 48 -79.6613 49 -42.4617 50 -39.8864
51 -42.4617 52 -39.8864 53 -42.1841 54 -39.8360 55 -42.1841
56 -39.8360 57 -40.9140 58 -40.3589 59 -40.9140 60 -40.3589
61 -41.9218 62 -40.3618 63 -41.9218 64 -40.3618 65 -41.6810
66 -40.1275 67 -41.6810 68 -40.1275 69 -40.6199 70 -41.0029
71 -40.6199 72 -41.0029 73 -43.4980 74 -43.8957 75 -43.4980
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81 -43.9226 82 -43.7266 83 -43.9226 84 -43.7266 85 -43.2827
86 -43.8045 87 -43.2827 88 -43.8045 89 -45.0493 90 -42.9927
91 -45.0493 92 -42.9927 93 -45.1408 94 -43.0864 95 -45.1408
96 -43.0864
E-fermi : -2.2930 XC(G=0): -4.2048 alpha+bet : -3.1374
Fermi energy: -2.2930435363
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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224 6.1723 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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51 -12.5194 2.00000
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53 -12.2582 2.00000
54 -12.2030 2.00000
55 -11.6694 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1288512
Edisp (eV): -5.45182
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 81478.34619 81940.44027-88562.43782 -519.78358 216.48715 595.01182
Hartree 86243.20443 86611.01222-80737.12495 -338.73148 100.28541 334.57252
E(xc) -1471.43855 -1470.85838 -1474.19727 -0.70802 0.38850 1.82907
Local ************************164941.08552 839.37013 -283.04981 -884.63670
n-local -840.97618 -836.60137 -859.66115 -3.03752 -2.14327 2.46230
augment 207.94925 208.36272 219.55609 1.02547 -2.37728 -2.65960
Kinetic 6081.76294 6079.04669 6265.08127 18.17463 -29.57053 -46.39423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.83711 -6.89085 -5.93543 0.12895 -0.08929 0.07608
-------------------------------------------------------------------------------------
Total 5.58218 3.28927 -0.89508 -3.56142 -0.06912 0.26127
in kB 4.81855 2.83931 -0.77263 -3.07423 -0.05967 0.22553
external pressure = 2.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.682E+01 -.801E+01 0.158E+03 -.106E+02 0.855E+01 -.163E+03 0.387E+01 -.570E+00 0.493E+01 -.163E-03 0.195E-04 -.491E-03
0.296E+02 0.287E+02 0.805E+02 -.318E+02 -.331E+02 -.845E+02 0.221E+01 0.455E+01 0.403E+01 0.371E-03 0.155E-03 -.575E-03
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0.296E+02 0.287E+02 0.805E+02 -.318E+02 -.331E+02 -.845E+02 0.221E+01 0.455E+01 0.403E+01 0.371E-03 0.155E-03 -.575E-03
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0.445E+02 -.671E+02 -.194E+03 -.492E+02 0.739E+02 0.194E+03 0.471E+01 -.687E+01 -.456E-02 0.190E-03 -.234E-05 0.881E-06
0.384E+02 0.128E+02 -.813E+01 -.451E+02 -.147E+02 0.453E+01 0.668E+01 0.187E+01 0.359E+01 0.324E-04 -.271E-04 0.754E-03
0.445E+02 -.671E+02 -.194E+03 -.492E+02 0.739E+02 0.194E+03 0.471E+01 -.687E+01 -.456E-02 0.190E-03 -.234E-05 0.885E-06
0.384E+02 0.128E+02 -.813E+01 -.451E+02 -.147E+02 0.453E+01 0.668E+01 0.187E+01 0.359E+01 0.324E-04 -.271E-04 0.754E-03
0.289E+02 0.499E+02 -.246E+03 -.319E+02 -.555E+02 0.252E+03 0.296E+01 0.548E+01 -.582E+01 -.359E-04 0.111E-03 0.960E-04
-.342E+02 0.213E+02 -.211E+01 0.406E+02 -.239E+02 -.229E+01 -.629E+01 0.258E+01 0.437E+01 0.394E-04 -.184E-04 0.704E-03
0.289E+02 0.499E+02 -.246E+03 -.319E+02 -.555E+02 0.252E+03 0.296E+01 0.548E+01 -.582E+01 -.359E-04 0.111E-03 0.960E-04
-.342E+02 0.213E+02 -.211E+01 0.406E+02 -.239E+02 -.229E+01 -.629E+01 0.258E+01 0.437E+01 0.394E-04 -.184E-04 0.704E-03
-----------------------------------------------------------------------------------------------
-.604E+02 0.135E+02 0.187E+03 0.675E-12 -.142E-12 0.574E-12 0.604E+02 -.135E+02 -.187E+03 0.621E-02 0.200E-01 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04597 9.73675 15.18001 0.027998 -0.014666 -0.018944
3.44074 4.78645 15.18001 0.027998 -0.014666 -0.018944
6.83261 9.17087 21.20630 0.012778 0.010481 -0.025309
3.22738 4.22058 21.20630 0.012778 0.010481 -0.025309
3.19677 8.22062 19.01988 -0.034195 0.015077 0.107457
4.07641 1.26748 12.86267 0.012739 -0.093789 -0.203544
6.80200 3.27033 19.01988 -0.034195 0.015077 0.107457
0.47117 6.21777 12.86267 0.012739 -0.093789 -0.203544
0.86457 2.52371 18.85133 -0.055520 0.006776 0.009636
6.53344 6.89294 12.26040 0.010827 0.051198 -0.063616
4.46980 7.47400 18.85133 -0.055520 0.006776 0.009636
2.92820 1.94264 12.26040 0.010827 0.051198 -0.063616
3.18200 8.69851 20.52637 -0.003735 -0.004376 -0.052688
4.38975 -0.01994 12.23470 -0.019297 0.104845 0.035335
6.78724 3.74821 20.52637 -0.003735 -0.004376 -0.052688
0.78451 4.93036 12.23470 -0.019297 0.104845 0.035335
3.10388 9.42417 18.22314 0.022169 0.011046 -0.025386
3.69640 0.96116 14.35180 -0.047483 0.033217 0.041094
6.70911 4.47387 18.22314 0.022169 0.011046 -0.025386
0.09117 5.91146 14.35180 -0.047483 0.033217 0.041094
2.05249 7.29234 18.83580 0.071642 0.059596 0.003636
5.26597 2.17710 12.90061 -0.013632 0.018941 0.034713
5.65772 2.34204 18.83580 0.071642 0.059596 0.003636
1.66073 7.12740 12.90061 -0.013632 0.018941 0.034713
1.02341 0.58031 16.76406 -0.008588 -0.098450 -0.000756
5.74098 8.60986 14.01317 0.012602 -0.051533 0.131388
4.62864 5.53060 16.76406 -0.008588 -0.098450 -0.000756
2.13575 3.65956 14.01317 0.012602 -0.051533 0.131388
1.66802 5.02500 16.27122 0.070074 0.088364 0.047901
4.96219 4.65959 13.90371 -0.023765 -0.086510 -0.021508
5.27325 0.07470 16.27122 0.070074 0.088364 0.047901
1.35696 9.60988 13.90371 -0.023765 -0.086510 -0.021508
0.58133 7.85527 16.01878 0.043143 -0.071399 -0.100169
6.91868 1.96719 14.82576 -0.048543 -0.029955 0.000468
4.18657 2.90498 16.01878 0.043143 -0.071399 -0.100169
3.31344 6.91748 14.82576 -0.048543 -0.029955 0.000468
1.17272 0.61705 20.69346 0.021323 -0.011763 0.001438
1.09740 7.84823 21.95932 0.084936 -0.035894 -0.084106
4.77796 5.56734 20.69346 0.021323 -0.011763 0.001438
4.70264 2.89793 21.95932 0.084936 -0.035894 -0.084106
1.64594 5.52086 20.65882 -0.041581 -0.057889 0.039174
1.72635 2.96408 21.97205 -0.071869 -0.005432 -0.042974
5.25117 0.57057 20.65882 -0.041581 -0.057889 0.039174
5.33158 7.91437 21.97205 -0.071869 -0.005432 -0.042974
3.13791 5.22929 23.10444 0.036120 0.100167 -0.115692
3.26318 3.46011 19.34902 -0.085621 0.000755 0.016709
6.74315 0.27899 23.10444 0.036120 0.100167 -0.115692
6.86841 8.41040 19.34902 -0.085621 0.000755 0.016709
1.06769 1.52794 16.96934 -0.028567 0.037007 -0.053657
6.12578 7.92439 13.37408 -0.018217 -0.048479 -0.061744
4.67293 6.47824 16.96934 -0.028567 0.037007 -0.053657
2.52055 2.97409 13.37408 -0.018217 -0.048479 -0.061744
1.81766 0.16436 17.15961 -0.017218 -0.015935 0.007487
5.18825 9.13215 13.33834 -0.045229 0.041739 -0.056082
5.42290 5.11465 17.15961 -0.017218 -0.015935 0.007487
1.58302 4.18186 13.33834 -0.045229 0.041739 -0.056082
1.01289 5.14885 15.51176 0.017377 -0.004720 0.023612
5.83482 5.11374 14.04372 0.011228 0.035107 0.004817
4.61812 0.19856 15.51176 0.017377 -0.004720 0.023612
2.22959 0.16344 14.04372 0.011228 0.035107 0.004817
1.60102 5.88144 16.73520 0.042593 -0.072467 0.088490
5.09454 3.87543 13.31092 -0.013946 -0.001642 0.038626
5.20625 0.93114 16.73520 0.042593 -0.072467 0.088490
1.48930 8.82572 13.31092 -0.013946 -0.001642 0.038626
1.52596 7.93105 15.74862 -0.087868 -0.020884 0.045202
6.29141 2.06315 14.01967 0.046759 -0.031813 -0.017402
5.13119 2.98075 15.74862 -0.087868 -0.020884 0.045202
2.68618 7.01345 14.01967 0.046759 -0.031813 -0.017402
0.25936 7.13114 15.36735 0.019525 0.113313 0.045547
0.53616 2.42834 14.55324 0.054711 0.027647 0.006381
3.86459 2.18085 15.36735 0.019525 0.113313 0.045547
4.14139 7.37863 14.55324 0.054711 0.027647 0.006381
1.04220 1.20768 19.88760 -0.007462 -0.008897 -0.003963
1.02844 6.93906 21.55839 0.010266 0.068000 0.054389
4.64743 6.15798 19.88760 -0.007462 -0.008897 -0.003963
4.63367 1.98877 21.55839 0.010266 0.068000 0.054389
1.98096 0.06400 20.50843 0.016219 -0.016242 -0.014107
1.94999 8.15749 21.52387 -0.097303 0.006000 0.053034
5.58620 5.01430 20.50843 0.016219 -0.016242 -0.014107
5.55523 3.20720 21.52387 -0.097303 0.006000 0.053034
0.83516 4.97564 20.46888 -0.001476 0.023997 -0.010305
0.86537 3.24547 21.54821 0.080298 0.004011 0.019855
4.44040 0.02534 20.46888 -0.001476 0.023997 -0.010305
4.47061 8.19576 21.54821 0.080298 0.004011 0.019855
1.82039 6.10521 19.84503 -0.004944 0.013520 -0.038882
1.73878 2.00551 21.71494 0.012308 0.041402 0.019989
5.42562 1.15491 19.84503 -0.004944 0.013520 -0.038882
5.34401 6.95580 21.71494 0.012308 0.041402 0.019989
2.56722 6.02161 23.12007 0.026506 -0.023448 -0.012193
2.42200 3.21468 18.89028 -0.013415 0.012682 0.026752
6.17245 1.07132 23.12007 0.026506 -0.023448 -0.012193
6.02724 8.16498 18.89028 -0.013415 0.012682 0.026752
6.38349 9.57337 23.77117 -0.065080 -0.097244 0.132779
0.41858 8.08999 18.81498 0.090412 -0.021455 -0.012886
2.77826 4.62308 23.77117 -0.065080 -0.097244 0.132779
4.02382 3.13969 18.81498 0.090412 -0.021455 -0.012886
-----------------------------------------------------------------------------------
total drift: 0.002505 0.000136 0.001335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -505.2705348055 eV
energy without entropy= -505.2705348055 energy(sigma->0) = -505.27053481
d Force = 0.1252880E-02[ 0.501E-04, 0.246E-02] d Energy = 0.1288265E-02-0.354E-04
d Force =-0.9850441E+01[-0.982E+01,-0.988E+01] d Ewald =-0.9850440E+01-0.103E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2807920E-02 (-0.2063573E+00)
number of electron 319.9999985 magnetization
augmentation part 24.2984929 magnetization
free energy = -0.499821522410E+03 energy without entropy= -0.499821522410E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3658677E-02 (-0.4316322E-02)
number of electron 319.9999985 magnetization
augmentation part 24.2990395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
0.9524
free energy = -0.499825181088E+03 energy without entropy= -0.499825181088E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 74( 3) ---------------------------------------