[ase-users] ASE-QE run issue

[Punit Kumar]

Dear ASE-users

I'm trying to run an example calculation that uses pw.x binary of QE with
ASE as given on the website

(https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html)

but unfortunately didn't succeed. Every time my calculation get terminated
with the following error

Traceback (most recent call last):
  File "nacl.py", line 38, in <module>
    opt = LBFGS(ucf)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/lbfgs.py",
line 66, in __init__
    force_consistent=force_consistent)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
line 240, in __init__
    self.set_force_consistent()
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
line 324, in set_force_consistent
    self.atoms.get_potential_energy(force_consistent=True)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/constraints.py", line
2439, in get_potential_energy
    force_consistent=force_consistent)
  File "/home/qalpha3/.local/lib/python3.6/site-packages/ase/atoms.py",
line 731, in get_potential_energy
    self, force_consistent=force_consistent)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 682, in get_potential_energy
    energy = self.get_property('energy', atoms)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 738, in get_property
    self.calculate(atoms, [name], system_changes)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 939, in calculate
    raise CalculationFailed(msg)
ase.calculators.calculator.CalculationFailed: Calculator "espresso" failed
with command "/usr/bin/pw.x -in input.pwi > output.pwo" failed in
/home/qalpha3/Documents/ase-espresso/nacl with error code 1

I've searched this error on ASE forum but didn't find any such issue which
matches with my problem. This is the first time I'm trying a QE calculator
with ASE for my calculation and that's why I struggled to solve this error.
Can someone help me in solving this issue?
Currently the installed versions of ASE and QE I'm using are 3.20.1 and
6.0.0 respectively. Below I have attached my input file for your reference.
Any help or suggestion is highly appreciated.

Thank you
with regards
Punit
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20201218/6269182f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nacl.py
Type: text/x-python
Size: 1579 bytes
Desc: not available
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20201218/6269182f/attachment.py>