romanfanta4

NaN Values in Gradients Cause Calculation Abortion Using Mixed Precision with GPU Offload

2

**Describe the bug** When running a periodic calculation with 9 twists, 724 electrons, and 44 atoms using the mixed precision version of QMCPACK with GPU offload, the calculation was aborted...

Wrong norm of k-point from pw2qmcpack converter

6

**Description:** I’m encountering an issue using the pw2qmcpack.x converter for a molecular system in periodic boundary conditions. I’m using Quantum ESPRESSO to generate orbitals with a Gamma-only NSCF calculation (the...

Ruthenium pseudopotential

5

Dear Developers, I hope this message finds you well. I am writing to inquire about the possibility of adding pseudopotentials for the Ruthenium. I believe that many users, including myself,...

Orbital Occupancy Discrepancies in Cu and Ag Pseudopotentials

3

Hello, I've noticed a bug/discrepancy in the pseudopotential headers for copper (Cu-soft vs Cu original) and silver. 1. The occupancy numbers for the D orbital are listed as 8 and...