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by yatest
Tue Mar 30, 2021 5:59 pm
Forum: Input file
Topic: Comparing pwscf and Abinit MPI SCF calculations
Replies: 0
Views: 512

Comparing pwscf and Abinit MPI SCF calculations

Hi, I want to compare the energies and forces found by using a non-local pseudopotential and a local pseudopotential. The non-local pseudopotential calculation was performed in pwscf (Quantum Espresso) using a UPF norm-conserving pseudopotential; however, due to the limitations on pseudopotential fo...