[QE-users] Symmetry handling for solid solution

[Deoyani Shelke]

Hello,
I have simulated ZnxPb1-xS supercell, for these intermediate compositions
distortion is showing  as I have randomly substituted Pb in place of Zn at
atomic sites, so symmetry will be different from original ZnS, as I'm
allowing natural symmetry evolution.
  How can I handle this in calculation? Isn't relaxation of structure would
be a solution to this as structural distortion would be solved.
I have considered ibrav=0, should I consider other parameters like :
&SYSTEM
force_symmorphic=.true.
&ELECTRONS
diago_full_acc=.true.
diagonalization=david

OR should I consider calculation and averaging of multiple configurations?


Deoyani
Ph.D. Scholar
 Earth Sciences
Indian Institute of Technology
India
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