[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

Uri Argaman argamanu at post.bgu.ac.il
Thu Aug 27 10:35:27 CEST 2015


Thank you Andrea

I change the atomic position to:
ATOMIC_POSITIONS (crystal)
   Zr      0.66666666666666    0.33333333333333    0.25000000000000  0 0 0
   Zr      0.33333333333333    0.66666666666666    0.75000000000000

And it does not fix the problem. dyn0 still contain 13 dynamical matrices.

Uri Argaman

Ben-Gurion University

Israel
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