Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation
I guess something is wrong with your structure there should be no afm setup of "full" Heusler compounds (starting from F m-3m with 4 atoms in the primitive cell) that ends up in space group 113 (this one may appear for so called "half" Heusler compounds starting from space group F -43m with 3 atoms in the primnitive cell) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Krishnaveni. S [sarathyv...@gmail.com] Gesendet: Montag, 28. September 2015 18:45 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation Dear wein 2k users, Greetings. I have been working on full heusler alloys. I have performed optimization calculation for a compound in non magnetic and in spin polarisation (FM state). I I also wanted to perform AFM calculation. With the help of the user guide and with some mail threads in the Wien forum I tried some steps invoved in AFM for the compound that I am working on. I used 113 space group as suggested in the forums (mailto: Dr Murugan - response to a querry) . While I was performing the scf calculation I got an error. I am not able to figure a way out. Hence, I am mentioning the details of the error: struct_afm_check END LAPW0 END SELECT - Errorave been Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -5.18127 E-top -200.0 Can some one suggest what I should be doing in this case please? -- Thanks and regards Krishnaveni Parthasarathy 8939675012 ___ 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] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation
28.09.2015 19:45, Krishnaveni. S wrote: Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -5.18127 E-top -200.0 Can some one suggest what I should be doing in this case please? You should make a search in the mailing archive of WIEN2k with the key words: 'SELECT' - no energy limits found for atom; carefully read the discussions; try to solve your problem yourself; if you fail - write a letter with much more information. Attentive reading the discussions will suggest you which information is necessary for solving the problem. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation
Dear wein 2k users, Greetings. I have been working on full heusler alloys. I have performed optimization calculation for a compound in non magnetic and in spin polarisation (FM state). I I also wanted to perform AFM calculation. With the help of the user guide and with some mail threads in the Wien forum I tried some steps invoved in AFM for the compound that I am working on. I used 113 space group as suggested in the forums (mailto: Dr Murugan - response to a querry) . While I was performing the scf calculation I got an error. I am not able to figure a way out. Hence, I am mentioning the details of the error: struct_afm_check END LAPW0 END SELECT - Errorave been Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -5.18127 E-top -200.0 Can some one suggest what I should be doing in this case please? -- Thanks and regards Krishnaveni Parthasarathy 8939675012 ___ 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
