QMCPACK / QMCPACK/qmcpack

Wrong norm of k-point from pw2qmcpack converter

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Description

**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 supercell is large enough to justify Gamma-only). Both SCF and NSCF steps complete without error.

However, when running the conversion with pw2qmcpack.x, the converter fails with the following error in p2q.out:
_The wrong norm of k-point 1 band 110 , before collection, is 0.999659127727580
The orbitals read from QE files are incorrect. Perhaps your QE orbital files are corrupted._

**Context:**

The calculation is for a molecule in PBC, where I want to preserve magnetic properties.
The system uses only the Gamma point defined in nscf as
_K_POINTS crystal
0 0 0 1.0_

SCF was done with 2 2 2 K-point grid.

I am running this on the Perlmutter (NERSC) system.
I've successfully run other QE → QMCPACK conversions before for different systems on this machine without problems.
Input/output files are attached as a .zip archive.

**What I’ve tried:**
Verified the SCF and NSCF wavefunction files look correct.
Repeated the workflow without DFT+U and saw the same issue.

[nscf.zip](https://github.com/user-attachments/files/19438213/nscf.zip)

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