[QE-users] etot_conv_thr

[HUSSAM BOUAAMLAT]

Dear users,

I am performing calculations on a large system of intercalated graphite. I
am using forc_conv_thr = 1.0D-3  etot_conv_thr = 7.0D-4 as convergence
criteria.

I was checking the convergence criteria in the literature (graphite,
graphene, and other systems) I know that it depends on the system, but
generally, I found that for forces they use below 0.05 eV/A, I used (0.02
eV/A), but for the energy they use a bit lower than mine, I am wondering if
is it okay?

Note: with the convergence criteria I used in comparison with our
experimental results, we found very good agreements.

Hussam Bouaamlat
Sidi Mohamed Ben Abdellah University, Engineering Science Laboratory (LSI)

Best regards
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