[Wien] FFTW error in hybrid functional of Silicon

[tran at theochem.tuwien.ac.at]

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) by adding 
the options -C and -check (at the line FOPT = ...) and run again the
calculation to check if there the root of the problem is not somewhere
else.

F. Tran

On Thu, 24 Jul 2014, Myungchul Jung wrote:

> 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 fault occurred
> Image              PC                Routine            Line        Source             
> libfftw.so.2       00002B11A6FE297B  Unknown               Unknown  Unknown
> libfftw.so.2       00002B11A6FDDE46  Unknown               Unknown  Unknown
> libfftw.so.2       00002B11A6FE4069  Unknown               Unknown  Unknown
> hf                 00000000004A809D  exec_fftw_                 56  fftw_seq_tmp_.F
> hf                 000000000041484F  c3fft_                    114  c3fft_tmp_.F
> hf                 000000000044ADC0  calc_h_                   161  calc_h_tmp_.F
> hf                 00000000004A875F  MAIN__                     66  hf.f
> hf                 00000000004058BC  Unknown               Unknown  Unknown
> libc.so.6          000000313321ECDD  Unknown               Unknown  Unknown
> hf                 00000000004057B9  Unknown               Unknown  Unknown
> 
> >   stop error
> 
>  
> 
> However, when I calculate with ver.12, I can get the solution without any errors.
> 
> Please give some comment.
> 
> 
> Sincererly,
> 
> Myung-Chul.
> 
> 
> 
>