[ase-users] EOF Error Vibrational Modes Espresso

[Ask Hjorth Larsen]

Hi,

2017-12-01 18:39 GMT+01:00 Lance Kavalsky via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hello,
>
>
> My end goal is to calculate the vibrational energies (and subsequently ZPE
> and TS) of an adatom on a fixed substrate using ase.vibrations.
>
>
> As a test case, I have been trying to reduce my system to only 2 atoms (1 P
> and 1 Na) to ensure my script is functioning properly (attached). The script
> successfully reads from the Quantum Espresso input file, and vib.run() will
> write the pckl displacement files, but it returns EOFError when trying to
> execute vib.summary().
>
>
> Any advice or guidance would be very much appreciated.

I don't know if I can help with vibrations, but in case someone can,
could you give the full stack trace please?  It would be useful to
know what it was reading when it caused EOF.

The pseudopotentials and version numbers might also prove useful.

Best regards
Ask

>
>
> Thanks,
>
> Lance Kavalsky
>
> HBSc., MASc. Student
>
> Dept. of Materials Science and Engineering
>
> University of Toronto
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users