[QE-users] POSCAR to QE input

[Poonam Kaushik]

Dear all,
I want to convert a POSCAR file into the QE input file. I would be very
grateful if somebody helps or give suggestions.
Fe1 S1
   1.0000000000000000
     5.9487492159093023   -0.0000000000000000   -0.0000000000000000
    -2.9743746079546511    5.1517679417117126    0.0000000000000000
    -0.0000000000000000    0.0000000000000000   11.7211034581915818
   Fe   S
    12    12
Direct
  0.3954866316692124  0.0721204949184797  0.1217724210678790
  0.9278795160815250  0.3233661487507409  0.1217724210678790
  0.6766338512492591  0.6045133683307876  0.1217724210678790
  0.3954866316692124  0.0721204949184797  0.3782275859321179
  0.9278795160815250  0.3233661487507409  0.3782275859321179
  0.6766338512492591  0.6045133683307876  0.3782275859321179
  0.0721204949184797  0.3954866316692124  0.8782275859321180
  0.3233661487507409  0.9278795160815250  0.8782275859321180
  0.6045133683307876  0.6766338512492591  0.8782275859321180
  0.0721204949184797  0.3954866316692124  0.6217724140678820
  0.3233661487507409  0.9278795160815250  0.6217724140678820
  0.6045133683307876  0.6766338512492591  0.6217724140678820
 -0.0000000000000000 -0.0000000000000000  0.0000000000000000
 -0.0000000000000000 -0.0000000000000000  0.5000000000000000
  0.3333333429999996  0.6666666870000029  0.0251416953082458
  0.3333333429999996  0.6666666870000029  0.4748582936917498
  0.6666666870000029  0.3333333429999996  0.9748582936917498
  0.6666666870000029  0.3333333429999996  0.5251417063082502
  0.6643064194527374  0.9999477489745914  0.2500000000000000
  0.0000522750254107  0.6643586704781460  0.2500000000000000
  0.3356412995218515  0.3356935805472627  0.2500000000000000
  0.9999477489745914  0.6643064194527374  0.7500000000000000
  0.6643586704781460  0.0000522750254107  0.7500000000000000
  0.3356935805472627  0.3356412995218515  0.7500000000000000
Thanks,
Poonam S



-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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