[Wien] Error in SCF cycle of TB-mBJ

[Luis Ogando]

Hi Isao (and Oliver),

   I had a similar problem in the sequential version of WIEN (Intel - Linux
- ifort system). The solution was to use the fftw package from MKL as
described in section 11.1.1 of the WIEN 12 User's Guide.
   In the parallel version, FFTW3 worked fine (at least in this Intel -
Linux - ifort system). Just remember that the MPI version of FFTW3 is not
compiled by default.
   All the best,
                    Luis




2013/5/16 Isao Ohkubo <OHKUBO.Isao at nims.go.jp>

> Dear Wien2k users and developers,****
>
> ** **
>
> I am a new user of Wien2k package. I am working with wien2k 12.01 version
> on ubuntu 12.04, 32 bit version. As complier, Intel composer XE 2013 is
> employed. I am trying to set up a TB-mBJ calculation. During SCF
> calculation (SrTiO3), I also got following error massages in lapw0, which
> is previously reported in the mailing list.****
>
> ** **
>
> -----****
>
> hup: Command not found.****
>
> LAPW0 END****
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred****
>
> Image              PC                Routine            Line        Source
> ****
>
> ** **
>
> lapw0              0804BD7B         c3fft_1_               119
> fftpack_helpers.f****
>
> lapw0              08058188         fftpack_mp_c3fft_      397
> fft_modules.F****
>
> lapw0              080D01FC         vresp_                 106  vresp.F***
> *
>
> lapw0              080E482B         xcpot3_                147  xcpot3.F**
> **
>
> lapw0              080AB861         MAIN__                 1935  lapw0.F**
> **
>
> lapw0              0804A624         Unknown               Unknown  Unknown
> ****
>
> libc.so.6          4154C4D3         Unknown               Unknown  Unknown
> ****
>
> ** **
>
> >   stop error****
>
> ------****
>
> ** **
>
> According to the following mailing lists,
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07174.html*
> ***
>
> ** **
>
> fftpack library does not work well. Instead of fftpack, fftw3 were
> downloaded and installed as described in wien2k users guide (p190).
> However, unfortunately, following similar error massages appear.****
>
> ** **
>
> ------****
>
> hup: Command not found.****
>
> LAPW0 END****
>
> forrtl: severe (174): SIGSEGV、segmentation fault occurred****
>
> Image              PC        Routine            Line
> Source            ****
>
>  ****
>
> lapw0              080E3A7B  c3fft_1_                  170  zfft3d.f****
>
> lapw0              0804ACB8  fftpack_mp_c3fft_         397  fft_modules.F*
> ***
>
> lapw0              080C2D2C  vresp_                    106  vresp.F****
>
> lapw0              080D735B  xcpot3_                   147  xcpot3.F****
>
> lapw0              0809E391  MAIN__                   1935  lapw0.F****
>
> lapw0              0804A624  Unknown               Unknown  Unknown****
>
> libc.so.6          4154C4D3  Unknown               Unknown  Unknown****
>
> ** **
>
> >   stop error****
>
> ------****
>
> ** **
>
> Can someone tell me how to solve this error?****
>
> ** **
>
> Thank you very much in advance.****
>
> ** **
>
> Isao Ohkubo****
>
> ----------------------------------------------------------------****
>
> Isao Ohkubo****
>
> National Institute for Materials Science (NIMS)****
>
> WPI Research Center,****
>
> International Center for Materials Nanoarchitectioncs (MANA)****
>
> Inorganic Nanostructures Unit, Atomic Network Materials Group****
>
> E-mail: OHKUBO.Isao at nims.go.jp****
>
> ** **
>
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