Dear Dr. Lorenzo Paulatto, thank you very much for your clarification. I understand now that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1. But the program stopped after the completion of self consistent calculation (before startinf exchange-correlation calculation) even with the above set of q-points saying:
============================== ======================================================= = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES ===================================================================================== APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This is where I'm stuck right now. Any kind of help from anyone is highly appreciated. Thanks, Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140415/1060fb15/attachment.html