[Pw_forum] Phonon_calculation_CRASH

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,


I want to run a phonon calculation on SiH4 but I keep getting the following error:


  task #         0
     from phq_readin : error #         1

     cannot start from pw.x data file using Gamma-point tricks


I should mention that I already ran the scf calculation of SiH4 and got the output file without any error.

Here is my input file of scf calculation:


 &control
    calculation='scf'
    pseudo_dir = './pseudo',
    outdir='./tmp/'
    title='Test Silane SiH4 gamma only'
    prefix='sih4'
    tprnfor=.true.
 /
 &system
    ibrav=2, celldm(1) =18.0, nat=5, ntyp= 2,
    ecutwfc =16.0
 /
  &electrons
    mixing_mode='plain'
    mixing_beta = 0.7,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si 28.086 Si.pz-vbc.UPF
  H  1.008  H.pz-vbc.UPF
ATOMIC_POSITIONS (angstrom)
 Si   0.000   0.000   0.000
  H   0.816   0.816   0.816
  H  -0.816  -0.816   0.816
  H  -0.816   0.816  -0.816
  H   0.816  -0.816  -0.816
K_POINTS (gamma)




And here is my input file of phonon calculation:



Normal modes for SiH4
 &inputph
  tr2_ph=1.0d-14,
  prefix='sih4',
  amass(1)=28.086,
  amass(2)=1.008,
  outdir= './tmp',
  epsil=.true.,
  trans=.true.,
  asr=.true.,
  fildyn='sih4.dyn',
 /
 0.0 0.0 0.0


Any help would be appreciated.




Amir M. Mofrad

University of Missouri
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