[Pw_forum] Fwd: [yambo-team] School announcement (fwd)

School announcement: The Yambo team is pleased to announce the school on: "Advanced computing of excited state properties in solids and nanostructures with Yambo" that will take place from April 24 to April 28, 2017 at the CECAM headquarters in Lausanne (Switzerland). The application

Re: [Pw_forum] gga+u CALCULATION

Thanks a lot sir for the clarification On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" wrote: > > Dear Kajal Jindal > It is only a matter of labels... The first implementation was an LDA+U > one, and the input key was named lda_plus_U after that. But if your >

Re: [Pw_forum] optimization problems of vanadium oxide

Dear Manu, Hi. Sorry for the late reply. I tried your settings (cov_thr and bfgs), however, it does not help. The force is still very large during relaxation. I found two oxygens tend to approach potassium very closely during relaxation, which is not reasonable. Besides, I want to move the

Re: [Pw_forum] gga+u CALCULATION

Dear Kajal Jindal It is only a matter of labels... The first implementation was an LDA+U one, and the input key was named lda_plus_U after that. But if your underlying functional is a GGA one, e.g., PBE, you are performing GGA+U (or DFT+U, that is a generalization) even if the input key is