[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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