Dear Prof. Blaha There are some RKmax related errors in parallel OPTIC program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I just want to calculate the momentum operator elements by using OPTIC program. If I do serial calculation and set RKmax = 7 or 9 in case.in1c, all will be OK. If I do parallel calculation, RKmax = 7 is OK, but RKmax=9 gives me an error.
After obtained the converged ground state, my calculation flow is: 1) serial calculation x lapw0 x lapw1 -c -up x lapw1 -c -dn x lapwso -c -up x optic -c -so -up RKmax = 7 or 9 are all OK! 2) parallel calculation (k-point parallel) x lapw0 x lapw1 -c -up -p x lapw1 -c -dn -p x lapwso -c -up -p x optic -c -so -up -p RKmax = 7 is OK, but RKmax = 9 is ERROR! The error information: ------------------------------------------------------------------------------------------------------- running OPTIC in parallel mode [1] 24639 [2] 24833 [3] 25027 [4] 25221 [5] 25415 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source opticc 0000000000423937 planew_ 164 planew_tmp.f opticc 000000000043247F mom_mat_ 588 sph-UP_tmp.f opticc 000000000041D660 MAIN__ 447 opmain.f opticc 00000000004035EC Unknown Unknown Unknown libc.so.6 000000366FC1D994 Unknown Unknown Unknown opticc 00000000004034F9 Unknown Unknown Unknown ------------------------------------------------------------------------------------------------------- I attached structure file and all input files, could you kindly help me to test it and find out the exact reason? Thanks in advance! Feng -------------- next part -------------- A non-text attachment was scrubbed... Name: MoS2-monolayer.struct Type: application/octet-stream Size: 1891 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: MoS2-monolayer.in0 Type: application/octet-stream Size: 152 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0001.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: MoS2-monolayer.in1c Type: application/octet-stream Size: 555 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0002.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: MoS2-monolayer.inso Type: application/octet-stream Size: 265 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0003.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: MoS2-monolayer.inop Type: application/octet-stream Size: 427 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0004.dll>