[Pw_forum] LDA+U+spin-orbit coupling?
p.giannozzi at gmail.com
Tue Sep 1 16:29:24 CEST 2015
On Tue, Sep 1, 2015 at 4:16 PM, E. H. Smith <ehs73 at cornell.edu> wrote:
When I add that line I get the error
> from read_namelists : error # 19
> reading namelist system
that line is correct. Some compilers may not like two occurrences of the
> occupations='smearing', smearing='cold', degauss=0.02
If this is not the reason: you are using an old version of the executable.
don't use this option unless you have a good reason.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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