Gani Annaberdiyev

Sharing some results to isolate the problem. Using recent builds #4060, 8-atom Si supercell with 16-up + 16-down electrons, the following is the trace summary for various `dm1b` parameters: ```...

Here is the plot of the overlap matrix. It's mostly diagonal, but there are off-diagonal terms as large as 0.6. These are PBE orbitals. 

Using Nexus with `driver = 'batched',` currently puts the momentum estimator in the `hamiltonian` section. This will run but silently not accumulate the n(k): ``` h5ls vmc_gc.s000.stat.h5 ElecElec Group IonIon...

Thank you, a quick calculation of Gamma point using the above Nexus example runs successfully: ``` h5ls vmc_batched.s000.stat.h5 ElecElec Group IonIon Group Kinetic Group LocalECP Group LocalEnergy Group LocalEnergy_sq Group...

This doesn't seem to work for me. The written QMC inputs have the same number of up and down electrons; see attached for a reproducer. [nexus_issue_2.zip](https://github.com/QMCPACK/qmcpack/files/9588176/nexus_issue_2.zip)

Closing this issue since there is ongoing work on GCTA methods that are more suitable for metals. We plan to implement the new method in Nexus.

Thank you for taking a look and the suggested checks to make. I ran a similar input with the legacy code (attached below). Somehow I seem to be getting all...

Agreed. J1, J2, and J3 all defaulting to the WS-radius is the most intuitive default for PBC.

I also recently went through this part of the docs and found it confusing.

Something like this would work to list in bash ```bash declare -a basis=("D" "T" "Q" "5" "6") ecp=ccECP # ECP name ls *.${ecp}* for k in "${basis[@]}" do ls *.cc-pV${k}*...