For magnetic systems the option -diaghf is not recommended; this would be a bad approximation.
________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@gmail.com> Sent: Thursday, January 20, 2022 6:51 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Converging full hybrid calculation Dear Prof. Tran, My system is an antiferromagnetic semiconductor & I am interested in calculating voltage (obtained from ENE) & DOS. Please advice. with regards, On Thu, 20 Jan 2022 at 23:10, Tran, Fabien <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote: If your system has a band gap and is nonmagnetic, and you are interested in the electronic structure (band structure, DOS) then you may consider to use the option -diaghf (see user's guide for details), which consists of doing just one iteration on top of a PBE calculation. ________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> Sent: Thursday, January 20, 2022 12:13 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Converging full hybrid calculation Dear Prof. Tran, With alpha=0.05 we are getting maximum convergence up to 0.01, however, if I switch alpha=0.25 we are again getting back to the cc of 0.1. My query is, should we consider that a maximum charge convergence of 0.1 to 0.01 is actually achievable with full hybrid? we are getting electrochemical voltage well-matched with the experient with cc 0.1 to 0.01. However, whether DOS will be reliable? Looking forward to your advice. with regards, On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti <shamik15041...@gmail.com<mailto:shamik15041...@gmail.com><mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>>> wrote: Dear Prof. Tran, I have started the simulation by following your advice. with regards, On Tue, 18 Jan 2022 at 02:06, Tran, Fabien <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at><mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>>> wrote: Actually, it is better to start the calculation with alpha=0.05 just after a PBE calculation: 1) PBE calculation 2) save_lapw PBE 3) init_hf_lapw (choose alpha=0.05 in case.inhf) 4) run_lapw -hf ... ________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto:shamik15041...@gmail.com><mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>>> Sent: Monday, January 17, 2022 12:36 PM To: A Mailing list for WIEN2k users Subject: [Wien] Converging full hybrid calculation Dear All, For converging full hybrid calculation I have done the following; (1) Initially the simulation was running with alpha=0.25. As this parameter is not leading to the convergence, I have stopped it. (2) I have executed clean_lapw to remove case.vectorhf from earlier calculation (3) Set alpha=0.05 & started the simulation Although I have reached the energy convergence criteria 0.0001, the charge convergence is oscillating around 0.01. Should I decrease alpha, even more, to get the charge convergence & eventually get back to alpha=0.25 at the end after getting the required convergence? with regards, [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif] -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html