Dear wein 2k users,


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
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
Wien mailing list

Reply via email to