Re: [Wien] LDA-Fock alpha hybrid functional

2021-05-23 Thread hajar.nejatip...@yahoo.com
Thank you so much for your response. On Sunday, May 23, 2021, 10:50:34 AM GMT+4:30, Peter Blaha wrote: alpha is an input parameter (case.inhf) and you can set any value you want. But make sure you have a good reason to set it to something specifically. Am 23.05.2021 um 08:17 schrieb ha

[Wien] LDA-Fock alpha hybrid functional

2021-05-23 Thread hajar.nejatip...@yahoo.com
Hello, I have a question about hybrid functionals in Wien2k.As written in user guide, there are two possible choices for alpha parameter in LDA-Fock alpha hybrid functional, alpha=0.35 and alpha=0.5.I want to know, is it possible to select different alpha values in LDA-Fock alpha functional or n

Re: [Wien] LDA-Fock alpha hybrid functional

2021-05-22 Thread Tran, Fabien
rather than the popular HSE? From: Wien on behalf of hajar.nejatip...@yahoo.com Sent: Sunday, May 23, 2021 8:26 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LDA-Fock alpha hybrid functional Thank you so much for your response. On Sunday, May 23

Re: [Wien] LDA-Fock alpha hybrid functional

2021-05-22 Thread Peter Blaha
alpha is an input parameter (case.inhf) and you can set any value you want. But make sure you have a good reason to set it to something specifically. Am 23.05.2021 um 08:17 schrieb hajar.nejatip...@yahoo.com: Hello, I have a question about hybrid functionals in Wien2k. As written in user guide,