[Pw_forum] hybrid calculation stopping after first scf convergence

Dumett Torres, Daniel dumettt2 at illinois.edu
Wed Jan 6 21:32:27 CET 2016

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
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