if the calculation is done with the pwscf code (pw.x) units of energy
are Ry and unit of forces are Ry/Bohr
default force threshold is 1.d-3 ~ 26 meV/A
stefano
On 19/10/19 02:28, Robert Stanton wrote:
Hello,
I am seeing a lot of people having numbers of around .2eV/A, or 2
to some power of 10 for force_conv_thr when reading papers which have
used Quantum Espresso. I am not seeing how they are getting to this. I
am taking force in a.u. to be Hartree/Bohr and converting this to eV/A
as a multiple of ~51. I just want to double check that I am not
misinterpreting that force convergence is being given in Hartree/Bohr
or something. It seems strange that many people would be putting in 4*
something in as a threshold, so I am guessing I'm missing something.
Any information would be greatly appreciated.
Thanks in advance,
Robert Stanton
Clarkson University
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
