[QE-users] Capability of calculating pw.x on mixed perovskite, e.g. CsSnI(3-x)Br(x)

Dear everyone, First of all, thank you for providing the Quantum Espresso workshop. I am wondering if pw.x is able to calculate a mixed material together with a formula like, CsSnI3-xBrx when x is between 0 and 1. Could anyone give me a brief direction on that, please? Thanks a lot. Kind

[QE-users] Help: How to optimise lattice c parameter in scf calculation

extract Etot from output etot=`grep -e ! MAPI_scf.out | awk '{print $(NF-1)}'` echo $alat $etot >> MAPI.etot_vs_alat done Kind regards, Edmund Chan ____ Edmund Chan PhD Renewable Energy Student Environment & Sustainablity Institute College of En

[QE-users] Problem when running pw.x relax calculation on supercomputer

Dear users, Did you experience the problem when message says... pw.x: error while loading shared libraries: libgfortran.so.4: cannot open shared object file: No such file or directory. May I ask how to solve it? It is not a problem regarding submitting the job to supercomputer because it

[QE-users] ibrav number check

1.068100.73430 H 0.339300.990800.83100 K_POINTS automatic 1 1 1 0 0 0 Thank you all. Kind regards, Edmund Chan Edmund Chan PhD Renewable Energy Student Environment & Sustainablity Institute College of Enginee