[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
Hello,
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
exxdiv_treatment='none'
x_gamma_extrapolation=.false.
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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