[Pw_forum] regarding input file of QE code

kulwinder kaur kulwindercmp at gmail.com
Mon Feb 3 07:33:08 CET 2014


hello QE and xcrysden user
i am opening my input file with xcrysden but xcrysden not open my input
file . but output file is open with it. when i open my input file  this
error information occur

at line 327 of file  pwi2xsf.f
fortran run time error: End of file

i installed XCrySDen-1.5.24-bin-semishared in my laptop. my input file is
this

&control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='mg2si',
    tstress= .true.,
    tprnfor = .true.
    pseudo_dir = '.'
    outdir='temp'
 /
&system
    ibrav=  2,
   celldm(1) =11.9996976,
   nat= 3,
   ntyp= 2,
    ecutwfc =45.D0,
    ecutrho=250.D0,
 /
&electrons
 conv_thr    = 1.D-8
  mixing_mode = 'plain',
  mixing_beta = 0.5D0
  diagonalization= 'cg'
 /
&IONS
                 ion_dynamics= 'bfgs'

/
ATOMIC_SPECIES
Mg 24.30 Mg.pbe-mt_fhi.UPF
Si 28.08 Si.pbe-mt_fhi.UPF
K_POINTS (automatic)
 4 4 4 1 1 1

ATOMIC_POSITIONS (alat)
Si  0.000000      0.000000   0.00000000   0  0  0
Mg  0.250000      0.250000   0.25000000   1  1  1
Mg  0.250000      0.250000    0.7500000   1  1  1

plz tell me where is problem in my input file?
-- 
Regards
kulwinder kaur
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