[QE-users] Physical constants conversion inconsistency

[Sonu Kumar]

Dear QE developers,

I found that physical constant conversion factors are incorrect in the q-e
version 6.2 and 6.4.1. For example, Bohr to ang conversion factor is around
0.5291772085900001, while nist codata value (
https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0) is 5.291 772 109 03
e-11 m.  This error is introduced in data-file-schema.xml files as lattice
parameters are written in Bohr (provided input file contain lattice
parameters in angstrom units). This error might lead to other erroneous
physical quantities involving angstrom units.

Also, output file contains 'lattice parameter (alat)  =' values upto 4
decimal places; It will be better (in my opinion) to add more decimal
places so as to check conversions to angstrom units or so.

Looking into the constants.f90 files in Modules in the src directory, I
found the same. This is true for other constants mentioned in this file.

With kind regards, sonu



*With kind regards,*

*S Kumar |  PhD.*

*ICReDD*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200123/13d125eb/attachment.html>