[ase-users] Explicitly provide POTACAR

[Adam Jackson]

Hi Dhirendra,

the VASP calculator isn't set up to use a user-provided POTCAR file; it expects to build its own POTCAR from a directory of atom setups (e.g. "potpaw_PBE").
If you have set up the VASP_PP_PATH to include the parent folder of these directories, then you can set `pp` to the name of that directory (e.g. "potpaw_PBE.54").
"LDA", "PBE" and "PW91" are shortcuts to the folders named "potpaw", "potpaw_PBE" and "potpaw_GGA" if you have them.

If you need to use special setups for some of the atoms (e.g. Ba_sv_GW or H.25), the "setups" keyword is used for this purpose. https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#setups

That being said, I am not able to reproduce your error message simply by setting `pp`. Does the error appear immediately, or only once you try to calculate a property?

Regards,
Adam


Dr Adam J. Jackson
Post-doctoral research assistant
Dept of Chemistry
University College London

Date: Tue, 25 Oct 2016 19:37:05 +0530 
From: DHIRENDRA VAIDYA <dhirendra22121987 at gmail.com> 
To: ase-users at listserv.fysik.dtu.dk 
Subject: [ase-users] Explicitly provide POTACAR 
Message-ID: 
    <CAJLtapUUjq4rxVFxT=jyitOQ6P8WoJxhrR+E3qQJJkxJEnWK6g at mail.gmail.com> 
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How do I explicitly provide the POTCAR file to a VASP calculator. 
 
when I do 
calc.set(pp='<PATH_to_POTCAR') 
 
I keep getting an error 
TypeError: Parameter not defined: pp 
 
any help? 
 
-- 
-- 
Dhirendra 








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