Most likely the calculation of the mBJ potential on some grid-points in the interstitial has failed.
This could come from: i) a bad starting (incorrect/incompatible case.vsp, case.vresp and clmsum files). ii) since you have a structure with huge vacuum region or very heave atoms ??? iii) lousy convergence parameters (too small RKmax, GMAX, FFTW-grid in case.in0),... iv) a problem in our bBJ routines (possible, but now rather unlikely) Can you run mBJ in other cases ? Restore the PBE calc and run a few PBE cycles, rm *.bro*, retry mBJ. increase FFTW-mesh in case.in0 If nothing helps, you need to send me the specific case and I have to test it myself. Am 23.08.2012 15:12, schrieb eitel at iflysib.unlp.edu.ar: > Dear Wien users, > > I have had problems when I try to run the cycle mBJ, on in the first > iteration, the error is: > > LAPW0 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > lapw0 0000000000404F58 c3fft_1_ 119 > fftpack_helpers.f > lapw0 0000000000411EC1 fftpack_mp_c3fft_ 397 > fft_modules.F > lapw0 000000000047B3ED vresp_ 106 vresp.F > lapw0 00000000004913E8 xcpot3_ 147 > xcpot3.F > lapw0 00000000004582D9 MAIN__ 1935 lapw0.F > lapw0 0000000000403CEC Unknown Unknown Unknown > libc.so.6 00002B57EE0B7EFF Unknown Unknown Unknown > lapw0 0000000000403BE9 Unknown Unknown Unknown > >> stop error > > can someone tell me what is the origin for this error? > > Thanking in advance. > > Eitel Peltzer > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671