[Pw_forum] problem with relax convergence in SnO2(110) surface calculation

[Paolo Giannozzi]

On Mar 24, 2012, at 13:28 , Victor Meng'wa wrote:


>      ecutwfc =10, ecutrho = 120,

too small

> from checkallsym : error #         1
>      some of the original symmetry operations not satisfied
> [...]
> Sn       17.90421730   35.80862358    -0.000000000  0  0  0
> Sn       17.90421730   35.80862358     6.021425723  0  0  0
> [...]

constraining atoms may break the symmetry. If so, the code
will complain after the first force calculation

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222