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

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Krishnaveni. S [sarathyveni at gmail.com]
Gesendet: Montag, 28. September 2015 18:45
An: wien at 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 -200.00000

 Can some one suggest what I should be doing in this case please?


--
Thanks and regards

Krishnaveni Parthasarathy
8939675012