[ase-users] ase espresso example fail

[Maxime Van den Bossche]

Dear Oscar,

I did a quick check and the example runs fine on my end
(wit the same adjustment of the  'pseudopotentials' dict).
Could show you run script and ASE version?

Best,
Maxime



> Today's Topics:
>
>    1. Re: db module of ase (Punit Kumar)
>    2. ase espresso example fail (Oscar Xavier Guerrero)
>    3. Style-check for ase-code (Michael Walter)
>
>
> Message: 2
> Date: Mon, 17 Feb 2020 11:52:28 -0600
> From: Oscar Xavier Guerrero <oscarxavier.ox at gmail.com>
> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] ase espresso example fail
> Message-ID:
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> CAM0HkbcWLomHAehYSV+rYqObUaiGo9XVoFSL-RJKNJPFj9WQMQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 Guti?rrez
> Department of Chemistry
> CINVESTAV
>
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