[Error]should be no new maxima in edga refinement again

Bader charge density analysis

Moderator: moderators

Post Reply
stasoh
Posts: 4
Joined: Mon Jul 11, 2016 1:22 am

[Error]should be no new maxima in edga refinement again

Post by stasoh »

I calculated again.
But, I have still same error message, please check this file.
Attachments
0_BAS.7z
(52.92 MiB) Downloaded 1046 times
graeme
Site Admin
Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: [Error]should be no new maxima in edga refinement again

Post by graeme »

Now your AECCAR0 is full of 'nan' (not a number). I don't know why this is happening, but the bader program requires sensible input files.

If you just run "bader CHGCAR" you will get a reasonable result.
Post Reply