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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