[Pw_forum] Error of GWW in running head.x

[yukihiro_okuno at fujifilm.co.jp]

Dear PWSCF users and developers.

I began to use GWW code, and run the simple examples.
But, I  met  the error in running head.x
for GWW calculation.

I run the example02 without shell script "run_example".
(si8 periodic system)

I run scf calculation first, then run the head.x in
order to get si.head, si.e_head.

But the calculation stop with the error message,

from seqopn : error #    1
wrong unit.

I checked  the souce code to see the origin of the error.

The calculation of head parts of dielectric constants has finished
with  all values of frequency, ngauss +1 = 80.

But after the calculation of E_HEAD, at the timing of the close files,

call close_phq( .TRUE. )  (in head.f90 at line 413)

and in close_phq,

call seqopn(iurec,'recover','UNFORMATTED',exst)

but, the "prefix.,recover" file was not generated in the calculation of
head.x

and furthermore the wrong "iurec" is given.


My procedure of the calculate SCF and head are,

pw.x < si8_scf.in


head.x < si8_ph_head.in


and the input files are follows,

The scf parts

&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/espresso/pseudo/',
    prefix='si'
    outdir='./'
/
 &system
    ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
    nat=  8, ntyp= 1,
    ecutwfc = 18.0, nosym=.false.
 /
 &electrons
    diagonalization='david',
    conv_thr =  1.0d-10,
    mixing_beta = 0.5,
    startingwfc='random',
 /
ATOMIC_SPECIES
 Si  1. Si.pz-rrkj.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00000 0.00000 0.00000
Si 0.50000 0.50000 0.00000
Si 0.00000 0.50000 0.50000
Si 0.50000 0.00000 0.50000
Si 0.25000 0.25000 0.25000
Si 0.75000 0.75000 0.25000
Si 0.75000 0.25000 0.75000
Si 0.25000 0.75000 0.75000
K_POINTS (automatic)
4 4 4 1 1 1

and HEAD parts

phonons of Si at Gamma
 &inputph
  tr2_ph=1.d-4,
  prefix='si',
  outdir='./',
  epsil=.false.,
  amass(1)=28.08,
  fildyn='si.dynG',
  recover=.false.
  trans=.false.
  l_head=.true.
  omega_gauss=20.
  n_gauss=79
  grid_type=2
  niter_ph=1
 /
0.0 0.0 0.0

Sincerely,

Yukihiro Okuno.