Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
Thank you Prof Blaha for the fruitful information and sorry for the misunderstanding Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote: I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non spin-polarized calculation. Where is the problem ? Use it. 2/ I didn't understand this statement " For a non-spinpolarized calculation it does not matter and you can start with either spin-polarized or non-spinpolarized atoms." Do you mean that I can one of these two configurations for the non spin-polarized calculation: Yes it must give the same result. This is the "secret" why we do a "self-consistent-field" calculation. * Non spin-polarized configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin up configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N -- Thanks for your understanding Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non spin-polarized calculation. 2/ I didn't understand this statement " For a non-spinpolarized calculation it does not matter and you can start with either spin-polarized or non-spinpolarized atoms." Do you mean that I can one of these two configurations for the non spin-polarized calculation: * Non spin-polarized configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin up configuration: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N -- Thanks for your understanding Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
I don't believe (or understand) you. instgen -nm init -b run_lapw or instgen init -b run_lapw should give you the same energy. When you do and FM or AFM calculation, you cannot use instgen -nm Am 06.11.2016 um 13:31 schrieb Abderrahmane Reggad: But when I have used the spin polarized atoms for a non spin-polarized calculation I have found a different energy . I have done a non spin polarized initialization using the expert mode and when comparing the results with two other calculations fm and afmI to determine the most stable magnetic state I have found it to be the afmI state with the use of the PBE functionnal. I know beforehand that , for the 3d compounds the use of the PBE functionnal leads to the non magnetic state according to all the calculations done before. But when I have used the non spin-polarized atoms for non magnetic calculation I have found the expected results. summary: The use of spin polarized and non spin-polarized atoms leads *** to different energies -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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 -- -- 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/staff/tc_group_e.php -- ___ 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
But when I have used the spin polarized atoms for a non spin-polarized calculation I have found a different energy . I have done a non spin polarized initialization using the expert mode and when comparing the results with two other calculations fm and afmI to determine the most stable magnetic state I have found it to be the afmI state with the use of the PBE functionnal. I know beforehand that , for the 3d compounds the use of the PBE functionnal leads to the non magnetic state according to all the calculations done before. But when I have used the non spin-polarized atoms for non magnetic calculation I have found the expected results. summary: The use of spin polarized and non spin-polarized atoms leads *** to different energies -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
No, it is not a bug. a) For a non-spinpolarized calculation it does not matter and you can start with either spin-polarized or non-spinpolarized atoms. b) For antiferromagnetic and some ferromagnetic cases you have to run instgen -ask BEFORE you run init_lapw -b Am 06.11.2016 um 12:35 schrieb Abderrahmane Reggad: Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin up: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin dn: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N But the problem was when using the expert mode. I realize that when using non spin-polarized calculation the case.inst generated is the default one which is of spin up. I think it's a bug to resolve Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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 -- -- 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/staff/tc_group_e.php -- ___ 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin up: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin dn: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N But the problem was when using the expert mode. I realize that when using non spin-polarized calculation the case.inst generated is the default one which is of spin up. I think it's a bug to resolve Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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] Difference between case.inst files for non spin-polarized and spin-polarized cases
Use instgen -ask and compare what you get in the different cases. Am 05.11.2016 um 16:00 schrieb Abderrahmane Reggad: Dear Wien2k Users I want to know if there is a difference between the case.inst files for the non spin-polarized and spin-polarized cases. We take the example of Ni: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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 -- -- 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/staff/tc_group_e.php -- ___ 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
