[Pw_forum] HSE functional problem

[paresh rout]

Dear QE users and developers,

I was doing a scf calculations for a metal-organic frame work system by
using hybrid HSE functional. The calculation get stopped and exit after
doing the first scf step. I used norm-conserving PBE pseudopotential for
the calculation. I tried with qe-5.4.0 and qe-6.0 version but encounter the
same problem.  I use 16 nodes and each node has 16 proc . I also tried with
GAU-PBE but faced the same problem as HSE again. I do not understand what
could be the issue with the hybrid functional. I could not able to send my
case.out file below as it exceeded the size limit. I have put some part of
out put file below where the job stops. Any suggestions regarding the above
issue would be highly appreciated.


     the Fermi energy is     2.8699 ev

!    total energy              =   -1465.57554964 Ry
     Harris-Foulkes estimate   =   -1465.57571118 Ry
     estimated scf accuracy    <       0.00040618 Ry

     total magnetization       =    -8.00 Bohr mag/cell
     absolute magnetization    =    12.10 Bohr mag/cell

     convergence has been achieved in  12 iterations
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal
India
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