Hi Can anybody explain, how does QE work with space group symmetry ? I am a crystallographer - no need to explain theory ...
Let speak e.g. about e,g, P212121 I expect: A) When space_group = 19, QE generate the 3 more molecules from 1, check the lattice is P (eventually transforms to P from A,B,C,I,F) and use restriction generated by the Sg P212121. It use symmetry of the system as given on the input (auto symmetry check is skipped)... B) When ibraw=0. I must generate all the atoms (1+3 molecules) myself. QE check for symmetry and automatically apply it to the calculation (because default nosym = .false.) Is this correct ? Should A and B generate the same result (when rest of param is set identically) ? Related question: Can I use: ibrav = 14 A = 6.025 B = 12.324 C = 5.783 cosBC = 0 cosAC = 0 cosAB = 0 To get the same as B) ? Is the primitive triclinic ibrav used only for cell parameters interpretation ? <https://lists.quantum-espresso.org/mailman/listinfo/users> _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
