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Elk(gallery)

 ここではElkを用いた入力ファイルとその結果を掲載していく。
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Ubuntu 12.04 (precise) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.7 GiB
elk-2.3.22
コンパイラ: gfortran
VESTA v.2.1.6
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■ Fe2VAl






0.35 e/Angstrom^3

□ Command (SCF + DOS Caclulation)
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export OMP_NUM_THREADS=1
mpirun -np 4 $HOME/elk-2.3.22/src/elk
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□ (CPU time = 1:19 s , 0.9 GB)
elk.in
-----
tasks
  0
  10

sppath
  '../../species/'

avec
   0.5000000000   0.5000000000   0.0000000000
   0.5000000000   0.0000000000   0.5000000000
   0.0000000000   0.5000000000   0.5000000000

scale
  10.8945922199

atoms
  3                                  : nspecies
'Fe.in'                              : spfname
  2
  0.250000000000000   0.250000000000000   0.250000000000000    0.00000000  0.00000000  0.00000000
  0.750000000000000   0.750000000000000   0.750000000000000    0.00000000  0.00000000  0.00000000
'V.in'                               : spfname
  1
  0.500000000000000   0.500000000000000   0.500000000000000    0.00000000  0.00000000  0.00000000
'Al.in'                              : spfname
  1
  0.000000000000000   0.000000000000000   0.000000000000000    0.00000000  0.00000000  0.00000000

ngridk
  8  8  8
-----

□ gnuplot (DOS plot)
-----
gnuplot
plot '/home/vasp/elk-2.3.22/elk_calc/Fe2VAl/TDOS.OUT' using ($1*13.602*2):($2/13.602/2) w l t "Fe2VAl"
set xrange[-10:6]
set xlabel "Energy / eV"
set ylabel "Density of State / eV"

replot
-----
Copy the plot to the clipboard


□ Command (band dispersion Caclulation)
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export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit <ZrNiSn_band.files
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□ band dispersion calculation
-----
tasks
   0
  21

nempty
  8

sppath
  '../../species/'

plot1d
  3 200                                   : nvp1d, npp1d
  0.5   0.0   0.0                       : vlvp1d,  L piont
  0.0   0.0   0.0                       : Gamma point
  0.5   0.5   0.0                       : X point

avec
   0.5000000000   0.5000000000   0.0000000000
   0.5000000000   0.0000000000   0.5000000000
   0.0000000000   0.5000000000   0.5000000000

scale
  10.8945922199

atoms
  3                                  : nspecies
'Fe.in'                              : spfname
  2
  0.250000000000000   0.250000000000000   0.250000000000000    0.00000000  0.00000000  0.00000000
  0.750000000000000   0.750000000000000   0.750000000000000    0.00000000  0.00000000  0.00000000
'V.in'                               : spfname
  1
  0.500000000000000   0.500000000000000   0.500000000000000    0.00000000  0.00000000  0.00000000
'Al.in'                              : spfname
  1
  0.000000000000000   0.000000000000000   0.000000000000000    0.00000000  0.00000000  0.00000000

ngridk
  8  8  8
-----

□ band dispersion plot
-----
gnuplot
plot '/home/vasp/elk-2.3.22/elk_calc/Fe2VAl_band/BAND_S01_A0001.OUT' using 1:($2*13.602*2)  w l t "Fe2VAl Fe band"
set ylabel "Energy / eV"
set yrange[-10:6]
unset xtics
set xzeroaxis
replot
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□ Electric Density
-----
export OMP_NUM_THREADS=1
mpirun -np 4 $HOME/elk-2.3.22/src/elk
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□ Electric Density plot
elk.in
-----
tasks
  0
  33

! define box corners and grid size for 3D plot, first point is the origin
plot3d
 0.0  0.0  0.0      : vclp3d
 1.0  0.0  0.0
 0.0  1.0  0.0
 0.0  0.0  1.0
 56  56  56

sppath
  '../../species/'

ngridk
  8  8  8

scale
 1.0
 
scale1
 1.0
 
scale2
 1.0
 
scale3
 1.0
 
avec
   5.300611242       5.300611242       0.000000000    
   5.300611242       0.000000000       5.300611242    
   0.000000000       5.300611242       5.300611242    
 
atoms
   3                                    : nspecies
'Fe.in'                                 : spfname
   2                                    : natoms; atpos, bfcmt below
   -0.25000000   -0.25000000   -0.25000000    0.00000000  0.00000000  0.00000000
    0.25000000    0.25000000    0.25000000    0.00000000  0.00000000  0.00000000
'V.in'                                  : spfname
   1                                    : natoms; atpos, bfcmt below
    0.00000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
'Al.in'                                 : spfname
   1                                    : natoms; atpos, bfcmt below
   -0.50000000   -0.50000000   -0.50000000    0.00000000  0.00000000  0.00000000
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gfortran elk_3Dplot2VESTA.f90
./a.out
VESTA
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