[Pw_forum] Pw.x : relaxation in crystall coordinates?

[Paolo Giannozzi]

On Thursday 15 December 2005 14:50, Alexander Shaposhnikov wrote:

> is it possible to make structural relaxation with input coordinates
> in "crystall" units? Total force always calculated = 0 and no
> relaxation is done. The same system input in "alat" units (coordinates
> taken from pw.x output) have non-zero total force.

the code prints cartesian coordinates, always. Please check whether
you get different results with the same set of coordinates. If so, 
please submit an test job

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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