[Pw_forum] phonon calculation of h2 molecule

Chaohao Hu chaohao2002 at 163.com
Thu Aug 18 09:04:59 CEST 2005


Dear sir,
 I want to calculate the zero point energy of H2 molecule using pw.x and ph.x. Although I modify my input file many times, the same error information always in the 'h2.phG.out'output file appears. Some contents in it are described as following:
===================================
   Reading file h2.save ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from read_file : error #       1
   problem reading file /home/hchfox/tmp0-1/h2.save
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
===================================

 Here is a part of my input script file,
=================================================
&control
  calculation='scf'
  restart_mode='from_scratch'
  prefix='h2'
  pseudo_dir ='$PSEUDO_DIR/'
  outdir='$TMP_DIR/'
/
&system
  ibrav=1, celldm(1)=18.0, nat=2, ntyp=1,
  ecutwfc = 24.0, ecutrho = 100.0
/
&electrons
  conv_thr = 1.0d-8
/
ATOMIC_SPECIES
 H 1.0079 H.pw91-van_ak.UPF
ATOMIC_POSITITONS {crystal}
 H  0.489400961  0.50000000 0.50000000
 H  0.410590389  0.50000000 0.50000000
K_POINTS automatic
1 1 1 0 0 0

phonon of H2 at Gamma point
&inputph
  tr2_ph=1.0d-12,
  prefix='h2',
  epsil=.true.,
  amass(1)=1.0079,
  outdir='$TMP_DIR/',
  fildyn='h2.dynG'
/
0.0 0.0 0.0

=====================================================

Please help me analysis it.
Thanks in advance.

Best regards,
Chaohao





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