[Wien] Error in SCF cycle of TB-mBJ

[Oliver Albertini]

 Try changing DWORK(:) and CWORK(:) to DWORK(*) and CWORK(*) inside
SRC_lapw0/vresp.F and fft_modules.F

This will make it match with the definitions in fftpack_helpers.f, as
suggested by Gavin:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017527.html

If you are properly defining FFTW3 then you should only have to change this
in the corresponding section of fft_modules.F.


On Thu, May 16, 2013 at 5:44 PM, Isao Ohkubo <OHKUBO.Isao at nims.go.jp> wrote:

> 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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