Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

Dear Nuttachai, The two-step procedure for magnetic insulators is needed only if you use the HP code to compute the Hubbard parameters. But if your goal is to compute the band structure, then there is no need to use this two-step procedure. HTH Iurii -- Dr. Iurii TIMROV Senior Research Sc

[QE-users] Proper scf input file for study SOC effect on magnetic insulator

Dear Users, and developers, I am using quantum espresso version 7.0 to study the SOC effect on magnetic insulator (EuO) band structure. I have no problem with the magnetic insulator band structure calculated using LDA+U (without SOC). The procedure I used is the same as recommended on https://gitla

Re: [QE-users] [SPAM] DFT-D3 and HP code

Dear Sergey DFT-D3 is a semiempirical pairwise correction to forces added on top of the Hellmann-Feynman forces. You should be safely able to use HP to calculate the ab initio U correction without D3 and then add again the D3 correction to optimize your structure in a DFT+U+D3 fashion. If