[Pw_forum] q-mesh breaks symmetry
benyahia-nezha at hotmail.fr
Tue Apr 22 20:23:23 CEST 2014
Dear Ari Paavo Seitsonen
Firsly thank you for your response.
I have tried again with K_POINTS (automatic) 4 4 3 1 1 1 on the scf calculation, and (nq1=4, nq2=4, nq3=4) on the phonon's input file, these are what i did, consequently the dynamicall matrix were calculated normally, however it gaves me a wrong dispersion curve. I dont really understand what do you mean with "try without shifting the k points, so without k1 = k2 = k3"??? why it displays me q-mesk break symmetry when i use (nq1=4, nq2=4, nq3=4) in phonon's input file and not for (nq1=4, nq2=4, nq3=3).
I apreciate if i read your ancient PhD thesis but where can i find it?
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