[Pw_forum] LDA+U+spin-orbit coupling?

[Paolo Giannozzi]

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
same variable:


> occupations='fixed'
>


> occupations='smearing', smearing='cold', degauss=0.02
>

If this is not the reason: you are using an old version of the executable.

diagonalization='cg'
>

don't use this option unless you have a good reason.

Paolo

-- 
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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