[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

[Paolo Giannozzi]

On Jul 18, 2012, at 7:30 , bamidele ibrahim wrote:

>      from cdiaghg : error #        42
>      diagonalization (ZHEGV*) failed

you should first of all check your atomic positions: they look
strange to me. This message is very often a consequence
of strange input atomic positions, such as almost overlapping
atoms

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