[Wien] Confirming Chern z2 topological invariants using BerryPhase

Dear experts, I want to reproduce the results for the confirmation of Chern and Z2 topological invariants as calculated in the manuscript “Software implementation for calculating Chern and ℤ2 topological invariants of crystalline solids with WIEN2k all-electron density functional package” by

Re: [Wien] calculation with lmbj potential

I check the possible ways of converging my system. The system converges with PBE+SOThe system converges with TB-mBJ+SO But The system doesn’t converges lmBJ+SOThe system doesn’t converges with PBE+nlvdwIt seems whenever I try to incorporate the van der waals interactions, the system becomes

Re: [Wien] Constrained DFT for excited state calculations

Dear Dr. Hashemifar, My answer might be slightly too late, but might be of some help to you. You can take a look at our papers J. Phys.: Condens. Matter 27 (2015) 206003 (7pp) and Journal of Magnetism and Magnetic Materials 563 (2022) 169885. This can be done. Our implementation is to change

Re: [Wien] Confirming Chern z2 topological invariants using BerryPhase

Dear Burhan, Thank you for trying wcc.py. Fig. 4 in https://doi.org/10.48550/arXiv.2303.16306 plots evolution of Wannier charge centers (bands 61-78 gives that total of 18 WCCs) stored in wcc.csv file (the sample is shown and discussed on page 6 of the preprint paper). You can compare your