Re: [Wien] How to use the LIBXC library?
You have right Dr gavin When I have opened the link in another web browser I could get the new version of userguide.I get the same version after I have delete the cash data. Thanks Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
Thanks Dr gavin for all I still get the old version , I don't know why Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf - When a new WIEN2k version is released, the file at that link gets updated. At least for me, when I enter that link today (January 18, 2017) into my web browser, it is showing me on the cover page: User’s Guide, WIEN2k 16.1 (Release 12/12/2016) On 1/18/2017 3:11 AM, Abderrahmane Reggad wrote: Thank you Dr for your detailed explanation as usual. Now, It becomes clear to me But the link of the userguide is for that of WIEN2k 14.2 version. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
Thank you Dr for your detailed explanation as usual. Now, It becomes clear to me But the link of the userguide is for that of WIEN2k 14.2 version. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented Section 7.1.3 on page 112 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] has: Example for PBE with the - global keyword : XC_PBE - LIBXC-keywords : XC_GGA_X_PBE XC_GGA_C_PBE The first line of case.in0 on page 110 uses the WIEN2k PBE implementation: TOT XC_PBE To use the LIBXC implementation, I followed the above given example and changed the first line in case.in0 to: TOT XC_GGA_X_PBE XC_GGA_C_PBE On page 112, it has: Keywords to use functionals from the library of exchange and correlation functionals LIBXC (http://www.tddft.org/programs/octopus/wiki/index.php/Libxc). Say one is interested in a GGA PW91 calculation. So went to that page of the LIBXC website, clicked on the "Version 3.0" link, which directs to: http://octopus-code.org/wiki/Libxc_3.0_functionals There in the list for GGA PW91 is: GGA_X_PW91 GGA_C_PW91 Also, in the list, GGA PBE is: GGA_X_PBE GGA_C_PBE From the example, it can be seen that XC_ was added to the beginning of it. So first line in case.in0 for a LIBXC GGA PW91 calculation becomes: TOT XC_GGA_X_PW91 XC_GGA_C_PW91 and how to combine the different functionals for exchange and correlation to get a result close to the experimental one. In the list at http://octopus-code.org/wiki/Libxc_3.0_functionals, it looks like there are like 50+ articles. Each functional is usually designed to solve a "specific" problem or application. So you have to read articles and choose an appropriate one for your application. So each of those articles are basically giving their own answer to your question. Also, that may also be the reason for the LIBXC library, nobody probably has the answer to the question for the new combinations, which gives researchers something new to study. ___ 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] How to use the LIBXC library?
Dear wien developpers The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented and how to combine the different functionals for exchange and correlation to get a result close to the experimental one. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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
