[Pw_forum] Hybrid functional q-point convergence error (Lorenzo Paulatto)

Rajdeep Banerjee rajdeep.jzs at gmail.com
Tue Apr 15 12:31:56 CEST 2014


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
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