I am curios. How come the value emin becomes so big? It is automatically set, no.
Jianxin Sent from my BlackBerry 10 smartphone on the Verizon Wireless 4G LTE network. Original Message From: Elias Assmann Sent: Wednesday, November 11, 2015 8:53 AM To: A Mailing list for WIEN2k users Reply To: A Mailing list for WIEN2k users Subject: Re: [Wien] segfault in mixer 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/⟩ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html