[ase-users] ase espresso example fail

[Oscar Xavier Guerrero]

Hi all,

I'm trying to configure ase to run quantum-espresso. I followed the setup
instructions <https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html> and
ran the example calculation for NaCl but the calculation failed. The
espresso.in file has Na_dummy.UPF and Cl_dummy.UPF instead of the
pseudopotentials I provided in the dictionary. I even added the pseudo_dir
optionto make sure it wasn't an error on the ESPRESSO_PSEUDO environment
variable and got the same dummy PP file error. Running pw.x manually from
the command line with the input file (modified to have the correct PP
names) works just fine.

Why is ase writing dummy PP names and what can I do to fix this?

Thank you in advance for your help


Oscar X. Guerrero Gutiérrez
Department of Chemistry
CINVESTAV
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