Re: [Wien] regarding mixing parameter in hybrid calculations

2018-08-04 Thread tran
No On Saturday 2018-08-04 16:22, Dr. K. C. Bhamu wrote: Date: Sat, 4 Aug 2018 16:22:20 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] regarding mixing parameter in hybrid calculations Thanks Dr. Tran, My mistake,

Re: [Wien] regarding mixing parameter in hybrid calculations

2018-08-04 Thread Dr. K. C. Bhamu
Thanks Dr. Tran, My mistake, the standard value is 0.25!! Yes, I saw the link you provided (response was on my own queries). What is advised there is: "What you get from the optic calculation (the case.epsilon) file is only the electronic part (and not even the whole electronic part) of

Re: [Wien] regarding mixing parameter in hybrid calculations

2018-08-04 Thread tran
Hi, First, the standard value is 0.25 and not 0.025. For the dielectric constant, there was alreday some explanations here: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14936.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14875.html alpha_opt at V=V_exp

[Wien] regarding mixing parameter in hybrid calculations

2018-08-04 Thread Dr. K. C. Bhamu
Dear Dr. Tran, In the recent past, I did some calculations using YS-PBE0 for MgO and results were well reproduced (wien2k Exercise). I just read your paper (J. Phys.: Condens. Matter 25 (2013)) and get to know that we can control the mixing parameter using various ways. 1) Standard value