Ciao ancora Tutti, It seems I diagnosed the problem: with the pbe0 hybrid, it seems you cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The default seems to be ecutrho = 4 X ecutwfc so I just removed my specification for ecutrho and it runs without segfault. So far it is still running.
Grazie. o. On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo <prayerz.omo at gmail.com> wrote: > Ciao Tutti, > > I am trying to do a calculation with the PBE0 functional. I compiled > pw.x using -DEXX. However, I got the following message when I tried to > run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have > this error but this is obviously not what I want. > Thanks in advance for any help. > > ? ? XC functional enforced from input : > ? ? Exchange-correlation ? ? ?= PBE0 (6484) > ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25 > ? ? !!! Any further DFT definition will be discarded > ? ? !!! Please, verify this is what you really want ! > > ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized > > ? ? Subspace diagonalization in iterative solution of the eigenvalue problem: > ? ? a serial algorithm will be used > > [compute-1-7:09041] *** Process received signal *** > [compute-1-7:09041] Signal: Segmentation fault (11) > [compute-1-7:09041] Signal code: Address not mapped (1) > [compute-1-7:09041] Failing at address: 0x5 > > > o. > > Postdoctoral Fellow, > ICTP, Trieste, ITALY > > -- > ***************** Seek GOD! ************* > -- ***************** Seek GOD! *************
