[QE-users] thermo_pw crashes with "can't open a connected unit"

[Vahid Askarpour]

Dear QE community,

I have installed the latest thermo_pw along with qe-6.3 and successfully finished QHA calculation for example09 for Si. However, when I redo the calculations for SnSe, I get the following error just as the code starts to do phonon calculations:

 Electric Fields Calculation

  iter #   1 total cpu time :    11.2 secs   av.it.:   5.8
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.283E+10

 %%%%%%%%%%%%%%%%%%
     Error in routine seqopn (99):
     can't open a connected unit
 %%%%%%%%%%%%%%%%%%

The error originates from line 430 of io_files.f90 in the Modules folder:

  inquire (unit = unit, opened = opnd)
  if (opnd) call errore ('seqopn', "can't open a connected unit",  abs (unit) )

It appears that a file should not be open but it is.

My input thermo_pw file is:

 &INPUT_THERMO
  what='mur_lc_t',
  lmurn=.FALSE.
  deltat=3.
 /

My other two QE input files are:

 &control
   calculation = 'scf'
   prefix='tinsel',
   pseudo_dir = './',
   outdir='./tempdir'
 /
 &system
    ibrav=8,
    nat=8 , ntyp= 2, 
    celldm(1)=21.34350847, celldm(2)=0.3628777, celldm(3)=0.38586894
    ecutwfc = 90, 
    occupations='fixed'
    nr1=150,nr2=50,nr3=50
 /
 &electrons
    conv_thr =  1.0d-5
 /
ATOMIC_SPECIES
Sn 118.71 Sn.pz-hgh.UPF
Se 78.96  Se.pz-hgh.UPF
ATOMIC_POSITIONS (crystal)
Sn       0.882841736   0.250000000   0.602195343
Sn       0.617158264   0.750000000   0.102195343
Sn       0.382841736   0.250000000   0.897804657
Sn       0.117158264   0.750000000   0.397804657
Se       0.142813748   0.250000000   0.976427467
Se       0.357186252   0.750000000   0.476427467
Se       0.642813748   0.250000000   0.523572533
Se       0.857186252   0.750000000   0.023572533
K_POINTS AUTOMATIC
2 2 2 0 0 0

And for phonon calculation:

SnSe-Pnma
 &inputph
  tr2_ph=1.0d-9,
  prefix='tinsel',
  fildyn='SnSe.dyn.xml',
  ldisp=.TRUE.
  epsil=.TRUE.
  nq1=2, nq2=2, nq3=2,
/

If you have encountered this error (or possible bug), I would really appreciate hearing from you. 

Thank you,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada