[Wien] DFTD4

Laurence Marks laurence.marks at gmail.com
Wed Feb 21 06:27:46 CET 2024


Has anyone got the recent dftd4 version working? The "abc" option appears
to no longer be relevant, and when I test it (simple bcc) I get at the
terminal:

[Error]: Number of atom types mismatches the number of counts

d3 appears to work.

-- 
Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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