[QE-users] Query about forc_conv_thr in relax or vc-relax calculation

Mainak Ghosh mainakghosh555555 at gmail.com
Tue Jan 12 21:12:35 CET 2021


Dear all
    In 'vc-relax' or 'relax' calculation for getting better results i have
to reduce the forc_conv_thr, but it will take longer time to be completed.
So,if  i reduce this threshold step by step say, i wanted the forc_conv_thr
tobe 1.0D-5. I can get this result in two way.
   Firstly, i can run a direct calculation where this threshold is 1.0D-5.
   Secondly, in frist run i can use 1.0D-2 as the threshold value and use
the output file for next step input where i can use 1.0D-5 as forc_conv_thr.
   Is these two things are identical ?
  Another thing can i use LDA pseudopotential with forc_conv_thr 1.0D-5 as
trial run and use the output for GGA-PBE xc functional input ?
Thanks in advance.
                                  Mainak Ghosh
                            University of Calcutta,India
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