[QE-users] Physical constants conversion inconsistency

Sonu Kumar 1009ukumar at gmail.com
Fri Jan 24 02:45:05 CET 2020


>
> Seriously: constants are from NIST 2006 so they are not "incorrect". In my
> opinion there is no point in adding more digits to the results (I would
> even reduce the number of digits in the total energy: the final ones are
> noisy anyway)
>

May be relative energies are fine within the code itself. But what happens,
if different parts of the code are using different constants, might be
serious (to what level, I am not sure).  For example, EPW code in
qe-distribution defines bohr radius = 0.52917721092d0 (applicable to other
constants as well) different from that in PW.

with kind regards,
Kumar
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