Giannis Savva

I initially started this comparison testing of forces & stresses (QE vs QE_SIRIUS) using a non-zero Hubbard U for the Hubbard atoms to evaluate **(a)** the total forces and **(b)**...

Updating the issue with more results for different values of Hubbard U and V. Using `example10` as above, found in `q-e/HP/examples`. ``` U = 1e-4 V = 1e-4 QE !...

Testing results (@mtaillefumier): `HP/examples/example10` (LiCoO2, non-magnetic insulator): **OK** ``` U = 6.5 V = 0.7 QE ! total energy = -373.12144331 Ry SIRIUS ! total energy = -373.12142824 Ry ```...

@toxa81 I'm checking this...

Reporting below results after repeating some tests. Codes used: - QE: Version 7.2 Release - SIRIUS: c8710468163afbf643efa5e44827f871aa91f05b - q-e-sirius (QE-S): [5b06de4da8cef668c78ea60ffd9f381c044e9f01](https://github.com/electronic-structure/q-e-sirius/commit/5b06de4da8cef668c78ea60ffd9f381c044e9f01) The values in the tables are `abs(total energy difference)`...

In ReFrame tests, for example this [workflow](https://gitlab.com/cscs-ci/ci-testing/webhook-ci/mirrors/6529227236527536/1513296724725430/-/jobs/7029383853), lines 359-376, there are no DFT+U **+V** tests that run (not yet, at least). I'm checking them locally

**UPDATE** for NiO Codes used: - QE: Version 7.2 Release - SIRIUS: 4bf993a98ce27528c402559e3935ae00b60246b9 - q-e-sirius (QE-S): [694a67335623d128173e029e50b809157f92697b](https://github.com/electronic-structure/q-e-sirius/commit/694a67335623d128173e029e50b809157f92697b) Reporting `abs(total energy difference)` in Ry (0 value means perfect agreement in total...

@anton, indeed, I get almost perfect agreement in total energy with the change in PR https://github.com/electronic-structure/SIRIUS/pull/1009 Agreement in forces is very good (~1% difference) Stresses almost identical (difference on the...

A simpler example that reproduces the above issue: CTi, a **_non-magnetic_** metallic system ([CTi_inputs.zip](https://github.com/electronic-structure/SIRIUS/files/15147888/CTi_inputs.zip)) Using the following: - Norm-conserving pseudopotentials (NC PP) - U and V values in the scf...

After investigation with @gcistaro, and inspecting `ch_psi_all_k` from QE vs. `Linear_response_operator::multiply()` from SIRIUS, we found out the following. In QE, the index for the number of occupied bands is `ikqs`...