Ziqing Guan

Wrong results when calculating O2 G0W0+BSE

6

When I calculate O2 BSE, I get wrong results of GW energy ``` ------------ G0W0 results ------------ Molecular orbital E_SCF (eV) Sigc (eV) Sigx-vxc (eV) E_GW (eV) 1 ( occ...

HF calculation stops when using RCUT≥15au basis set

3

### Describe the bug When I tried to use cc-pVTZ gaussian orbital, it works at RCUT=14au, but doesn't work at RCUT=15au. Turning on debug mode, the `runing_scf.log` file shows The...

ABACUS KS eigen energies appear much lower with CP2K's pseudopotential & basis

1

### Describe the Testing Issue I tried to run ABACUS (ver3.7.2) with CP2K's GTH pseudopotential and cc-pVTZ basis set. For pseudopotential, I used CP2k's ATOM module to generate .upf file....