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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120909/aaf7eebc/attachment.htm>