On Mon, Mar 7, 2022 at 10:00 AM Gerson J. Ferreira <[email protected]> wrote: > > Thanks for the answer and the links. But if I understand correctly, these > codes only give us the irreps, and I need the specific representation > matrices calculated from the QE wave-functions. The best way to get these > seem to be editing this routine.
Let us discuss this in more detail. An irreps is short for irreducible representation [1], which is a component of a character table [2]: a two-dimensional table whose rows correspond to irreducible representations. The specific representation matrices calculated from the QE wave-functions should also can be derived from the character table. So, I still don't quite understand what you mean above. Any more hints/explanations/comments will be greatly appreciated. [1] https://en.wikipedia.org/wiki/Irreducible_representation [2] https://en.wikipedia.org/wiki/Character_table > I've found my mistake, and a bug (I'll report for the developers as well). My > mistake was that I was not using the "which_irr_so(iclass)" to identify the > class. I was assuming that "iclass" would already list the classes in the > correct order. > > Now, the bug is that "which_ir_so" is returning the class 9 two times here, > but one of these should be 6 instead. This can be checked with the following > code > > PRINT *, "======================================================" > PRINT *, "which_ir_so:", (which_irr_so(iclass), iclass=1, nclass) > PRINT *, "classes:", (name_class_so(iclass), iclass=1, nclass) > DO irap=1,nrap > PRINT *, ">>", (char_mat_so(irap, which_irr_so(iclass)), iclass=1, nclass) > ENDDO > PRINT *, "======================================================" I want to know how you can make the above code display black background color in this email. > Which prints > > which_ir_so(iclass): 1 5 3 9 > 9 7 2 4 8 > classes: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v > > So, the classes are ordered as {E, 3C2', 2C3, 3s_v, 3s_v, 2S3, -E, -2C3, -2S3} > > Notice that 3s_v appears twice, and s_h does not appear in the list. What's your patched code? Could you please show the detailed steps to reproduce the above example? Best, Hongyi _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
