[Pw_forum] 6 symmetry operators not found in MgCl2

david Foster davidfoster751 at yahoo.com
Mon Dec 23 11:23:14 CET 2013

Thank you Reza. The problem is solved.

another problem:

In some cases (such as Al2O3 unit cell calculation), the program report "this is supercell, fractional 

translations are ignored".

How can force the program to use them. I used "use_all_frac=.true." and set nr1=120, nr2=120,nr3=120

nr1s=60, nr2s=60, nr3s=60, but the problem exist. 

For Al2O3 I get 6+inversion=12 symmetry operator, while it has 36 symm. op.


David Foster

Ph.D. Student of Chemistry

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