[Pw_forum] Input file shows diffrent structure in xcrysden.

[Surender]

Hi Ghadiyali,

If celldm(1) is specified then ATOMIC_POSITIONS must be given in units of
alat (or celldm(1)). Moreover celldm(1) itself must be in bohr units
(which you have specified correctly). But the atomic positions are
incorrect. If you are looking for a fcc structure with one atom He basis
then try the following input file.

&control
   prefix = 'he'
   calculation = 'scf',
   pseudo_dir ='./'
   outdir='./'
   prefix = 'he'
   verbosity ='high'
/
&system
  ibrav =  2,
  celldm(1) = 8.0162,
  nat =  1,
  ntyp = 1,
  ecutwfc = 150,
/
&electrons
  conv_thr = 1.0E-8
  mixing_beta = 0.7
/
ATOMIC_SPECIES
  He    3.00   He.blyp-hgh.UPF
ATOMIC_POSITIONS (angstrom)
  He    0.000000    0.000000    0.000000
K_POINTS (automatic)
  4 4 4 1 1 1

Regards,
Surender
IIT Bombay, India