Re: [Wien] shifteig in wien2wannier
On 01/03/2017 04:35 AM, Koyel Bandopadhyay wrote: > When do we need to do shifteig? > Is it done before/after w2w step? Normally (when you have a correct Fermi energy), you do not need it at all. If you need to use it, it is between w2w and wannier90, since it acts on case.eig. If you want to adapt the Fermi energy before w2w, you can do so by editing case.fermi. Elias signature.asc Description: OpenPGP digital signature ___ 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] Different convergences in Non-SP and SP methods
Thank you Dr Pieper for you answer According to the results with a difference of 0.001 Ry , can we considere the 2 calculations are the same ? 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] Different convergences in Non-SP and SP methods
From the plot you sent earlier the difference in these 2 calculations was 0.0001 Ry, not 0.001 !!?? Of course, with your default convergence criterium these 2 calculations are the same. On 01/04/2017 04:16 PM, Abderrahmane Reggad wrote: Thank you Dr Pieper for you answer According to the results with a difference of 0.001 Ry , can we considere the 2 calculations are the same ? 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] LIBXC 3.0
You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1 https://www.youtube.com/watch?feature=player_embedded=VFrJGitdt0Y good luck -- 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
[Wien] The results of the 2Doptimize package
Dear wien users I have optimized an hexagonal structure with the package 2Doptimize and I want to know in which file we find the optimal values of the volume V and the ratio c/a. 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] LIBXC 3.0
You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1 https://www.youtube.com/watch?feature=player_embedded=VFrJGitdt0Y good luck -- 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
