[Wien] FFTW error in hybrid functional of Silicon

Dear Tran Blaha Thank you for your help. I'm sorry that I didn't find the previous mailing. Myung-chul ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] FFTW error in hybrid functional of Silicon

I guess this was on the mailing list before: In WIEN2k_13 you have to add a line: ipip=max(ilo(3),1) at the beginning of f7splt.f Regards On 07/25/2014 04:15 AM, Myungchul Jung wrote: Dear Tran, I really thanks for your comment. First, below is the compile options of Wien2k.

[Wien] FFTW error in hybrid functional of Silicon

Dear users, I try to calculate the energy gap of silicon using hybrid functional with Wien2k ver. 13. I get a problem like below. /opt/WIEN2k_13/runsp_lapw -hf LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END forrtl: severe (174): SIGSEGV, segmentation

Re: [Wien] FFTW error in hybrid functional of Silicon

Hi, I think that there is not much difference in the subroutines of the HF module between wien2k12 and wien2k13. What are the differences in the compilation options in the Makefile in the directory SRC_hf for the two wien2k versions? You could you also recompile the Hartree-Fock module (SRC_hf)

[Wien] FFTW error in hybrid functional of Silicon

Dear Tran, I really thanks for your comment. First, below is the compile options of Wien2k. ## Specify a system: *I*Linux (Intel ifort compiler (12.0 and later) + mkl) Specify compilers: