search

dceresoli / qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)
GNU General Public License v2.0
30 stars 11 forks source link

Can qe-gipaw calculate zero-field splitting now? #13

Open Diversitylin opened 1 year ago

Diversitylin commented 1 year ago

Dear authors, I am trying to calculate zero-field splitting (zfs) using qe-gipaw. The paper published in 2017 (https://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/meta) said the zfs was being implemented. However, I didn't find any example for the calculation of zfs. So, can qe-gipaw calculate zero-field splitting now? If so, could you please give me some guidance? Any suggestions from you will be greatly appreciated.

Yours sincerely Lin

dceresoli commented 1 year ago

Dear Lin, ZFS has been implemented in an old version of GIPAW. I'm inquiring Uwe Gerstmann for the most updated version of the code. Then I'll do the porting to the development version asap. In the meanwhile, I know people are using PyZFS. Best, D.