[Pw_forum] optimization in crystal coordinates

Andrea Vittadini andrea.vittadini at unipd.it
Fri Nov 14 11:55:38 CET 2003


Dear all,
I'm doing some optimizations with pwscf.1.3.0 of some rhombohedral and
hexagonal structures by entering atomic positions in "crystal" mode.
What I find is that the final (and intermediate) atomic positions (also
of the "crystal" type) appear to be messed up. 
The same does not occur if I enter the "a0" coordinates computed by the
program from my initial crystal positions, which means that my initial
coordinates are correct.
Anybody found this problem?
Thanks,
Andrea





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