SPRKKR for interstitially doped alloy, .sys created by cif2cell?

05 September 2023 0 7K Report

Dear SPRKKR users,

I was trying scf SPRKKR calculations for an interstitially doped Heusler alloy and I am getting the following error in the output file :

VAR(2) = 0 for (T,N,L,K,M;S,NSOL) 2 4 2 -3 -5/2 1 1 --- suppress B

suppressing B did not help !!

Also in the middle of output file I am getting this:

Warning: Negative density for non-vacuum atom

Can someone please help me with this error? I have already tried adjusting different parameters in the .inp file.

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