Dear Pietro,thank you for your answer. I thought if there is no time reversal symmetry also the combinations with other symmetry operations should be forbidden. Then it is quite similar to e.g. screw axes with a combination of rotation+translation although there don't need to be a rotation present? My system is orthorhombic. So the twofold axis plus time reversal leave the spin direction unchanged, right? Question marks started by comparing QE with the LAPW-code Elk. In the Elk code it seems that rotation+time-reversal is not used for k-point reduction. However, this should then be a question for the Elk forum....
Best regards, Malte Am 08.04.20 um 16:57 schrieb Pietro Delugas:
Dear Molteyour system could be symmetric under operations made by a rotation + the time reversal operation, in fact these are the operations that the no_t_rev option disables, not the time reversal per se.does the results with and without t_rev compare correctly ? best regards Pietro On 08/04/20 12:57, Malte Sachs wrote:Dear all,I am performing non-collinear magnetic calculations with spin-orbit interactions with QE 6.5. As far as I have understand, for a ferromagnetic system time-reversal symmetry should be broken in this case.Although the program detects the right magnetic double point group, the k-points grid is set up with time-reversal symmetry and I have to set the no_t_rev flag manually to disable this. Is there any reason why this isn't done by default (e.g. these calculations can be done safely with a more reduced k-points grid...)? Do I miss something?Best regards, Malte Sachs _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
-- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 68 0 http://www.uni-marburg.de/fb15/ag-kraus/
smime.p7s
Description: S/MIME Cryptographic Signature
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
