Dear Rameswar Bhattacharjee
To compute the Berry phase you can use WannierTool (http://www.wanniertools.com/) or Z2Pack (https://z2pack.greschd.ch/en/latest/<https://z2pack.greschd.ch/en/latest/>) as post processing of QE. The Zak phase is nothing else that Berry phase along a line, so you should be able to do it as well, but not sure how these programs perform the integration, so check carefully! Hope this help. Best regards Chiara Cignarella PhD student THEOS, EPFL ________________________________ Da: users <[email protected]> per conto di Rameswar Bhattacharjee <[email protected]> Inviato: mercoledì 15 novembre 2023 03:08:08 A: Quantum ESPRESSO users Forum Oggetto: [QE-users] Zak Phase (Z2 invariant) computation Hi Everyone, Can anyone in this forum suggest to me how to compute the Z2 invariant of Zak Phases to determine the nature of the topological phase? The Z2 value can be 0 or pi but I am not sure if we can compute this in QE. Any suggestion would be appreciated. Thanks in advance. Thanks -- Rameswar Bhattacharjee Georgetown University Washington, DC 20057 _______________________________________________ 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<http://www.max-centre.eu>) users mailing list [email protected] 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
