Re: [Wien] Different convergences in Non-SP and SP methods
I would argue that you did NOT find a difference between two calculations of the same thing. You only told the program to stop early. If you want to distiguish between states with a difference in energy smaller than the default 0.001 Ry, then you have to converge (with regard to ALL numeric parameters like RKmax, Emax, k-mesh ...) to a smaller energy. The same holds if you want to see if two solutions are the same: you can only tell if and that they are the same up to the precision you set as convergence criteria. Smaller energy differences are not significant - YOU told the program that they are not! --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 03.01.2017 11:26, schrieb Abderrahmane Reggad: Thank you Mr delamora for your reply You have got a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic structures But my problem is that I have found a difference between 2 equivalent calculations for the same structure: non magnetic 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 ___ 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] 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
Re: [Wien] Different convergences in Non-SP and SP methods
Thank you again Prof Blaha for your answer Sorry for difference value. it's 0.0001 Ry. 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
[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
[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&v=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
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&v=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
