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

Alexander Shaposhnikov shaposh at isp.nsc.ru
Thu Dec 15 14:50:46 CET 2005


Hello,
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.

Thanks.




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