I have been trying to run a hybrid PBE0 calculation in parallel and have run into a recurring problem in which the calculation stops after scf convergence is first acheived - the calculation stops and doesn't go on to refine the calculation with exx. I have tried to run the calculation with between 24 and 192 processors because we previously thought memory requirements were to blame for the error, but this didn't seem to help.
''TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
Program PWSCF v.5.2.0 '
'Parallel version (MPI), running on 192 processors
R & G space division: proc/nbgrp/npool/nimage = 192'
'highest occupied, lowest unoccupied level (ev): 6.3409 6.0501
convergence has been achieved in 16 iterations
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.'
this error produces a CRASH file that reports an error reading an xml-data file
and upon inspection,the .save folder produced contains the charge-density.dat
file but is missing the .UPF files, the data-file.xml file, and
data-file.xml.eig file. Furthermore, while the .igk files have content, all the
.wfc files produced by the job are empty (0 bytes). My impression is that this
missing content is what is keeping the calculation from being able to proceed
but I don't know how it might be addressed.
attached is the input file for my calculation. Attached are the input and
output files resulting from one such run. I did notice an additional message in
the output
' Message from routine sym_rho_init:
likely internal error: no G-vectors found'
but the calculation seems to proceed despite it...
I appreciate any insights you might have regarding these complications I am
facing
Thank you for your help,
Daniel Dumett Torres
Graduate Student at the University of Illinois at Urbana-Champaign
Cu4Cd2Se4_PBE0.in
Description: Cu4Cd2Se4_PBE0.in
Cu4Cd2Se4_PBE0.out
Description: Cu4Cd2Se4_PBE0.out
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