[Wien] Segmentation fault error in LAPW0

[Ushma Ahuja]

Dear Wien2k users,

I have Wien2k 12.1 installed on i7 8-core with OS Red Hat Linux 5.0.
(ifort 12.1 compiler l_fcompxe_2011.10.319. For using Wien in parallel, I employed openmpi_1.4.5 along with fftw_3.3.3 and scalapack 2.0.2)
Potentials other than mBJ yield fine results without any problem. But with mBJ, I am getting the following error in the first cycle of scf:

LAPW0 END 
forrtl: severe (174): SIGSEGV, segmentation fault occurred 
ImagePCRoutineLine Source 
lapw0 0805558B c3fft_1_119 fftpack_helpers.f 
lapw008060D5D fftpack_mp_c3fft_ 397 fft_modules.F 
lapw0 080CE27C vresp_ 106 vresp.F 
lapw0 080E23FA xcpot3_ 147 xcpot3.F 
lapw0 080A136A MAIN__ 1935 lapw0.F 
lapw0 08053D94 Unknown Unknown Unknown
libc.so.0    0094FDEC Unknown Unknown Unknown
lapw0 08053CB1 Unknown Unknown Unknown

stop error

As suggested in an earlier Wien2k mail, I edited SRC_lapw0/fft_modules.f and SRC_lapw0/vresp.f files but got the same error again. (I used this patch http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html )

Help needed for this problem!

regards,
Ushma Ahuja
Faculty of Engineering
M .L. Sukhadia University, Udaipur
India 
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