[Pw_forum] a small problem
giannozz at nest.sns.it
Sat Dec 27 14:58:23 CET 2003
On Saturday 27 December 2003 07:51, 贺伟 wrote:
> When I run pw.x to make a relax calculation, in the fourth step
> of geometry relaxation, there is an error message [...]
> from linmin : [...] unexpected error
> Would somebody tell me the possible reason for this error?
it is explained in the"Troubleshooting" section of the manual.
Currently there is some ongoing work aimed at producing a
more robust geometry optimizer.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
*** please note my new phone and fax numbers ***
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