[ase-users] RWIGS

[Adam Jackson]

Date: Wed, 20 Apr 2022 09:35:17 +0800
From: "huangx8 at sustech.edu.cn" <huangx8 at sustech.edu.cn>
To: ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] RWIGS
Message-ID: <202204200935169286284 at sustech.edu.cn>+6A96D5AE000467EA
Content-Type: text/plain; charset="us-ascii"

Dear All,
    How to specify the RWIGS using VASP calculator.  I try to set with  rwigs={'Co':1.3, 'O':1}, but it does not work.

   Best Regards,
   Xiang Huang

Hi Xiang,

It looks like RWIGS is currently treated as a “float list” for VASP, but a dictionary would make more sense. You should be able to provide a list of values (e.g. rwigs=[1.3, 1.]) but will need to double-check that these line up sensibly with the order of atoms used in the calculation. I have opened an Issue here for further discussion, if people would be interested in implementing such a dictionary interface: https://gitlab.com/ase/ase/-/issues/1087

All the best,
Adam
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