[Pw_forum] dexx negative but exxdiv_treatment set to none

Dumett Torres, Daniel dumettt2 at illinois.edu
Thu Jul 7 20:07:26 CEST 2016


I have been running a hybrid functional calculation and have been encountering problems when the dexx becomes negative.I have tried to deal with this in a heavy handed manner by just setting the diverging term to zero making use of the settings


which I thought would ensure that I would not receive this error as the divergence would just be set to zero. However, despite making use of these options, the 'dexx is negative' error recurs

I am attaching  the input and output files for this calculation.

Any help is much appreciated, thanks,

Daniel Dumett Torres
University of Illinois at Urbana Champaign
Graduate Student
Jain Research Group
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