Dear Naimi, I am no expert in using QE but it seems like your unit-cell volume is oscillating. I'd try to create a CuI.EXIT file the outdir that stops the calculation when the oscillations occur, then change mixing_beta and continue the calculate again (you need to change 'restart_mode' then). Also I belive ecutrho is a little too low when using NC-PP, not sure though...
Best, Simon Am Montag, Juli 03, 2023 13:17 CEST, schrieb NAIMI SALMA <[email protected]>: > > I tried so many times to do a vc-relax calculation to my material with > Quantum ESPRESSO . But the material is not converging when using hybrid > functional like HSE, I do not get the block : > > ``` Begin final coordinates > End final coordinates``` > > How can I solve this problem please? > > PS: I attached the input file. I can't attach the output because it's too big > so I attached also a file that contains the development of unit-cell volume, > extracted from the output file. > > _______________________________________________ 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
