[Pw_forum] Problem in QHA

[zafar rasheed]

Dear Paolo
Yes You really right. This code was last time updated by Eyvaz Isaev 
      (Late===If I m not wrong.) But the calculations are quite well with ibrav = 2 (with two atoms of Zn and O) but this problem occurs when I use ibrav = 1 and eight atoms (4 Zn and 3 O and 1 S.)
Where is the problem I can not find it. We work with simple FCC alloys by giving 4 atoms position using ibrav =1 . It also work wells. But in case of ZB  structure it creates problem

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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