[ase-users] ASE-QE run issue

[Albert Bruix Fusté]

Hi Punit,

This is an error of the call to the pw.x binary. I would make sure that your binary is really in /usr/bin/pw.x and/or check if qe has produced any error messages of it's own when the command "/usr/bin/pw.x -in input.pwi > output.pwo" is executed.

Best wishes,
Albert



Albert Bruix - Beatriu de Pinós Fellow
Institut de Química Teòrica i Computacional (IQTC-UB)
Departament de Química-Física. Universitat de Barcelona


Missatge de Punit Kumar via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> del dia dv., 18 de des. 2020 a les 18:16:
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
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