Re: [Wien] Exchange functional
Dear Tran Thanks for your reply. I am following what you told. I have done the following steps: (1) I have initialized calculation by init (2) I have run general scf using LDA (5) as exchane correlation. (3) After saving the calculation, I am going to initialized next calculation by typing :init_hf_lapw It is showing init_hf_lapw: command not found (4) I have copied case.inhf from $WIENROOT/SRC templates. (5) Next case.in grr file I am not finding in the templates nor in my working directory. case.grr file I have found in my working directory but it is vacant. What should I do now? Regards wasim On Tue, Jul 2, 2013 at 4:40 PM, t...@theochem.tuwien.ac.at wrote: Hi, with wien2k it is possible to do calculations with a functional which is similar (but not exactly the same) to the Sx-LDA functional of Bylander and Kleinman [PRB 41, 7868 (1990)]. To do such calculations you have to follow the steps explained in pages 50-54 and 104-106 of the userguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf In your case you have to choose: indxc=5 in case.in0 indxc=51 in case.in0_grr alpha=1 in case.inhf The screening parameter lambda is calculated automatically in the Sx-LDA functional, but not in wien2k where it is a parameter chosen by the user (in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ 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 ___ 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
Re: [Wien] Exchange functional
The init_hf_lapw script and template.in0_grr_hf symbolic link to the case.in0_grr_hf file in SRC_templates exists in Wien2k 13.1, but not in 12.1. If you are using 12.1, you have to follow a different set of instructions as described in the 12.1 userguide (see SRC directory of your installation). On 7/4/2013 3:29 AM, wasim raja Mondal wrote: Dear Tran Thanks for your reply. I am following what you told. I have done the following steps: (1) I have initialized calculation by init (2) I have run general scf using LDA (5) as exchane correlation. (3) After saving the calculation, I am going to initialized next calculation by typing :init_hf_lapw It is showing init_hf_lapw: command not found (4) I have copied case.inhf from $WIENROOT/SRC templates. (5) Next case.in http://case.in grr file I am not finding in the templates nor in my working directory. case.grr file I have found in my working directory but it is vacant. What should I do now? Regards wasim On Tue, Jul 2, 2013 at 4:40 PM, t...@theochem.tuwien.ac.at mailto:t...@theochem.tuwien.ac.at wrote: Hi, with wien2k it is possible to do calculations with a functional which is similar (but not exactly the same) to the Sx-LDA functional of Bylander and Kleinman [PRB 41, 7868 (1990)]. To do such calculations you have to follow the steps explained in pages 50-54 and 104-106 of the userguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf In your case you have to choose: indxc=5 in case.in0 indxc=51 in case.in0_grr alpha=1 in case.inhf The screening parameter lambda is calculated automatically in the Sx-LDA functional, but not in wien2k where it is a parameter chosen by the user (in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ 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
[Wien] Exchange functional
Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ 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
Re: [Wien] Exchange functional
Hi, with wien2k it is possible to do calculations with a functional which is similar (but not exactly the same) to the Sx-LDA functional of Bylander and Kleinman [PRB 41, 7868 (1990)]. To do such calculations you have to follow the steps explained in pages 50-54 and 104-106 of the userguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf In your case you have to choose: indxc=5 in case.in0 indxc=51 in case.in0_grr alpha=1 in case.inhf The screening parameter lambda is calculated automatically in the Sx-LDA functional, but not in wien2k where it is a parameter chosen by the user (in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ 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
