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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