On 11/11/2015 03:40 PM, Laurence Marks wrote: > There is some code inside mixer.F which reduces the number of PW's to > only those which are non-zero. With your clmval this is zero, so the > array kzz in setn probably has a size of (3,0) which is zero. A zero > size array will lead to a SIGSEGV, I suspect that ifort has decided that > line 27 is where it is going to prefetch the first values of kzz (i.e. > kzz(1,2) at line 30). > > Something went wrong earlier either (or both) in lapw1 & lapw2.
I think you are right, and I think I localized the problem. EMIN in case.in2 was set too large (0.53 to be precise). Thus in case.output2 the band energies were reasonable, but the occupations were all zero. I have to wait for my batch job to start, but this looks promising. The EMIN was probably a leftover from a charge distribution calculation. Thanks for the help! Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩
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