jinzx10

I've got two questions: 1. It was shown in #2997 that, even if the parallalization scheme is the same, LCAO calculation may still be unstable for some systems. Are calculations...

I agree that this might be another case that reveals numerical instability. If we zoom-in the right panel of drho in the original post, the first 3 steps actually agree...

Hi @WHUweiqingzhou , during the investigation of #4743 , I found that the following code snippets from module_base/module_mixing/broyden_mixing.cpp (line number 140-174) looks suspicious: ```cpp double* work = new double[ndim_cal_dF]; int*...

This PR has been converted to a draft since its consequence to subsequent spillage optimization is not fully studied yet. It might be better to merge this PR after sufficient...

@hongriTianqi I had a detailed study on the first case "107_PW_outWfcR" and found that it might be mainly a format / post-processing issue. An integrated test invoked by Autotest.sh (1)...

Hi @QuantumMisaka , apart from the environment variable "OMP_NUM_THREADS", according to [https://www.openmp.org/wp-content/uploads/[OpenMP-4.0-C.pdf](https://www.openmp.org/wp-content/uploads/OpenMP-4.0-C.pdf)] there are two other ways that can affect the number of threads used by openmp. The first one...

> ### Problem 3: How to set the initial guess of X ? > * I have no idea now, maybe @ouqi0711 or @jinzx10 can help. If you are asking...

Same here.

Given that the calculation provided by [RPPSCAN.tar.gz](https://github.com/user-attachments/files/16310209/RPPSCAN.tar.gz) runs around 50 steps before erratic behaviors start to occur, it might be a charge mixing issue results from solving a linear equation...

probably results from a missing term (rho_core) in convert_vtxc_v (0.5 should be replaced by "1/nspin0" in production code):  check QE, PW/src/gradcorr.f90 for details.