[QE-users] SCAN Functional not recognized in DOS.x

Hello all, I have compiled quantum espresso 7.1 with libxc and was able to perform SCF calculations with SCAN+RVV10. However, when I tried to plot DOS, only RVV10 functional was implemented. Below is the output file description of functional enforced in the SCF calculation and DOS calculation. Is

Re: [QE-users] Spin counting in hp.x with paramagnetic metals

Dear Nicola, Thank you for the further advice, I'd seen in the literature that there were a number of different ways to model paramagnetic systems but I wasn't sure necessarily what the best approach was (balancing accuracy and computational cost). In any case, for the system I'm currently

[QE-users] R: QE compilation for Mac with Intel processor

It looks like a problem with the initialization of the MPI library. Try to compile a toy program with mpif90 and see if it runs with 2 or more ranks. Pietro Da: users per conto di Kliavinek, Sergei Inviato: mercoledì 13 settembre 2023 19:17 A: Quantum