As previously discussed on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html), there is an array handling problem in the fftpack routine. You should be able to remove the error by using the fftw3 (or older fftw2) library instead.
On 9/9/2012 2:04 PM, Xiahan Sang wrote: > > Hi, everyone, > > I am running Wien version 12.1 with operating system Linux, fortran > compiler ifort 11.1 and mkl11.1. I am trying to use different > functionals (LDA, GGA, meta-GGA, hybrid functionals) to calculate > electron density for pure Cu. The calculation is successful for any > GGA functional. But there is an "LAPW0 stop error" if I ran meta-GGA > and mBJ, following the steps from the UG. For example, for mBJ > calculation, the steps are: > > 1. Prepare the input files for an usual PBE (or LDA) calculation: > > init -b -numk 10000 -vxc 13 -rkmax 10 > > 2. Replace "NR2V" by "R2V" in case.in0 and then Create case.inm_vresp > (cp $WIENROOT/SRC templates/case.inm vresp case.inm_vresp). > > 3. Run the PBE (or LDA) calculation (does not need to be well converged): > > run_lapw -cc 0.0001 > > 4. save lapw of the calculation > > save_lapw case_Cu > > 5. Edit case.in0 and choose indxc=28 (MBJ) > > 6. cp case.in0 case.in0_grr and choose indxc=50 in case.in0_grr > > 7. Choose "PRATT" in case.inm and try a mixing factor of 0.2 > > 8. Run the MBJ calculation with run_lapw: > > run_lapw -cc 0.0001 > > The first call "lapw0 --grr" was successful. Then the program stopped > at the second lapw0: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PC Routine Line Source > > lapw0 000000000040D71A cffti1_ 475 fftpack_helpers.f > > lapw0 000000000040D6AA cffti_ 457 fftpack_helpers.f > > lapw0 00000000004040E2 c3fft_1_ 119 fftpack_helpers.f > > lapw0 000000000040DD29 fftpack_mp_c3fft_ 397 fft_modules.F > > lapw0 000000000047256E vresp_ 106 vresp.F > > lapw0 0000000000487920 xcpot3_ 147 xcpot3.F > > lapw0 0000000000440CF5 MAIN__ 1935 lapw0.F > > lapw0 00000000004039AC Unknown Unknown Unknown > > libc.so.6 00000034B641D994 Unknown Unknown Unknown > > lapw0 00000000004038B9 Unknown Unknown Unknown > > I got exactly the same error message if I ran meta-GGA vxc=12 > following the steps in the UG. I also tried different rkmax and numk > numbers, or spin-polarized calculation and the problem still exists. I > checked the subroutine CFFTI in line 457 in fftpack_helpers.f: > > ! SUBROUTINE CFFTI(N,WSAVE) > > ! > > ! SUBROUTINE CFFTI INITIALIZES THE ARRAY WSAVE WHICH IS USED IN > > ! BOTH CFFTF AND CFFTB. THE PRIME FACTORIZATION OF N TOGETHER WITH > > ! A TABULATION OF THE TRIGONOMETRIC FUNCTIONS ARE COMPUTED AND > > ! STORED IN WSAVE. > > I suspect it is a memory allocation problem but I have no idea how to > solve this. Any insight would be greatly appreciated. > > Xiahan > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120909/9f303c41/attachment.htm>