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 -200.00000 Can some one suggest what I should be doing in this case please? -- Thanks and regards Krishnaveni Parthasarathy 8939675012
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