Dear Banerjee, Have you tried reducing ecutwfc ? It is too big !!!
If you are interested only in DOS, you can use smaller cutoff even if you are using NC pseudopotentials. First set it to 15-20 Ry and try to finish an HSE run. Then you can increase it gradually. On Apr 30, 2014 11:13 PM, "Rajdeep Banerjee" <rajdeep.jzs at gmail.com> wrote: > Dear all, > I've posted this question before but got no reply. But I'm in > desperate need of solving this issue. So I'm posting it again. It'd be of > great help if anyone has any suggestion: > > I'm trying to do a hybrid > calculation of a monolayer of graphene-like material for the sake of > calculating band gap. The following are the details (important part of the > code is geven below): > > &system > ibrav = 4, > celldm(1) = 7.5284, celldm(3) = 5.020259255 , > nat = 10, ntyp = 3, > ecutwfc = 120, > london = .true., > input_dft = 'hse', > nbnd = 25, > exxdiv_treatment = 'gygi-baldereschi', > x_gamma_extrapolation = .true., > nqx1 = $nq, nqx2 = $nq, nqx3 = 1 > / > ... > / > K_POINTS automatic > 12 12 1 0 0 0 > > > I understand 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 starting hybrid 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) > > > I have tried running it in: > 1. espresso-4.3.2 and in espresso-5.0.1 > 2. in 4 , 6 and 32 processors > 3. with different hybrid functional: > input_dft = 'pbe0', > exxdiv_treatment = 'vcut_ws', > ecutvcut = 1.0, > > > The problem doesn't occur only if I use nq: 1x1x1. > > Any help is highly appreciated. > > Rajdeep Banerjee > Ph. D. student > Theoretical Sciences Unit > Jawaharlal Nehru Centre for Advanced Scientific Research > Bangalore, India > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140501/5692b5c1/attachment.html
