[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1 I was using NEW1 minimization

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

Dear Prof. Peter Blaha, Thank you very much for your reply and clarification. I will rerun the calculation again without using any constraints. Thanks once again. with best regards, On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I was

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

Dear Prof. Laurence Marks, I have constrained some fixed positions for keeping them intact due to the following reason: (i) I am doing a calculation which is a primitive supercell generated from the original unit cell having a particular space group. (ii) Similar type of calculation on a