On Monday 11 September 2006 21:16, Eric Abel wrote: > This is really the first problem I have encountered using PWSCF where > things didn't behave as they should. Could it be that I am using 2.1?
it could. Several problems in variable-cell calculations have been fixed in recent versions. From file Doc/BUGS: ... Fixed in version 2.1.3: ... * damped variable-cell dynamics in PWscf was not working properly ... Fixed in version 2.1.2: ... * variable-cell dynamics and optimization was not working in parallel ... Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
