Re: [Wien] Energy in SCF NOT CONVERGED

Thank you very much for your proper guidence On Thu, Aug 20, 2020 at 11:49 AM Peter Blaha wrote: > It gives this message, because you made an error when editing the > run_lapw line in optimize.job. > > > ERROR: option 0.0001 does not exist ! > > You have to write: run_lapw -ec 0.0001; not just

Re: [Wien] how to increase the band gap with TB-MBJ or other potential

Hi, For Pb-based perovskites, you should use the parameterization of Jishi et al. (https://pubs.acs.org/doi/10.1021/jp5050145) and include SO coupling. Jishi's parameterization corresponds to "parameterization 4" in init_mbj_lapw. What is the size of the disagreement for Sn-based perovskites? A

Re: [Wien] how to increase the band gap with TB-MBJ or other potential

Sir, I am calculating the electronic properties of organic-inorganic hybrid halide perovskites materials. such as FAPbI3, FAPbBr3, FAPbCl3, FASnI3, FASnBr3, FASnCl3. the electronic properties of Pb based materials do have successfully completed. but I am not able to calculate Sn-based materials wi