[Pw_forum] electron_phonon="interpolated" with trans=.false. fails

Alaska Subedi asubedi at gmail.com
Sun Jun 17 16:36:52 CEST 2012


Dear All,


I would like to calculate to phonon calculations on a coarser gird and
then do electron-phonon calculation on a finer grid. However, this
does not seem to be possible anymore in version 5.0. The program
crashes in the elphon subroutine while calling davcio_drho.


Any pointer to fix this error would be greatly appreciated. I have
attached my input files below.

Thanks,
Alaska

$ cat Pt-ep1.scf.in

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='Pt',
    tprnfor = .true.,
    tstress =.true.,
    pseudo_dir = './pseudo/',
    outdir='./tmp/'
 /
 &system
    ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
    lspinorb=.true.,
    noncolin=.true.,
    starting_magnetization=0.0,
    occupations='smearing',
    degauss=0.02,
    smearing='mp',
    ecutwfc =30.0,
    ecutrho =250.0,
    la2f = .true.
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Pt  0.0    Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS
Pt  0.0000000   0.00000000   0.0
K_POINTS AUTOMATIC
  4  4  4  0  0  0


$ cat Pt-ep1.ph.in

phonons of Pt
 &inputph
  amass(1)=195.078,
  prefix='Pt',
  fildvscf='dvscf'
  outdir='./tmp'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
 /
1.0 0.0 0.0


$ cat Pt-ep1.ep.in

phonons of Pt
 &inputph
  amass(1)=195.078,
  prefix='Pt',
  fildvscf='dvscf'
  outdir='./tmp'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
  trans=.false.
  electron_phonon='interpolated'
 /
1.0 0.0 0.0



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