[Wien] Error in SCF cycle of TB-mBJ

[Isao Ohkubo]

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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