[Pw_forum] 6 symmetry operators not found in MgCl2

[david Foster]

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.



Regards

David Foster

Ph.D. Student of Chemistry