Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

2015-09-30 Thread Fecher, Gerhard
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.

Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

2015-09-29 Thread Lyudmila Dobysheva
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

[Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

2015-09-28 Thread Krishnaveni. S
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