Dear QE users, I am trying to relax ion (calculation = 'relax’) with hybrid functionals (PBE0 or HSE06) using USPP. For QE 6.2 and 6.3, the job finished without outputting any errors (no dexx is negative error). However, I encountered the following error in QE 6.4.1: Error in routine setup (1): forces for hybrid functionals + US/PAW not implemented
I am wondering if I should stick to NCPP when relaxing with hybrid functionals? Also, were the results from QE 6.2 and 6.3 questionable? The pseudo potential I am using are: Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF ti_pbesol_v1.4.uspp.F.UPF o_pbesol_v1.2.uspp.F.UPF Thanks Best Yen-TIng Chi, PhD candidate MIT
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
