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

[Vahid Askarpour]

This is likely a bug in the thermo_pw code. When I use “lmurn=.TRUE.”, the error disappears. 

However, I need to use “lmurn=.FALSE.” in order to change all the orthorhombic lattice constants and not just celldm(1).

Vahid

> On Dec 13, 2018, at 11:19 AM, Vahid Askarpour <vh261281 at dal.ca> wrote:
> 
> 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
> 
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