[Pw_forum] 6 symmetry operators not found in MgCl2
davidfoster751 at yahoo.com
Mon Dec 23 11:23:14 CET 2013
Thank you Reza. The problem is solved.
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.
Ph.D. Student of Chemistry
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