Again, to be checked, but I believe that just chaning Zval you can also use it
as a Cooulomb pseudo for heavier atoms, e.g. the second row from Li onwards,
that can be useful to do all-electron tests with QE (mind you, for second row
you easily need 1000 Ry of ecutrho).
Any comments on this actually much appreciated,
Already for H you need several hundred Ry for a converged calculation
(around 400-600 if I remember correctly), the reason is the divergence
of 1/r which is an absolute pain to reproduce in plane waves.
nicola
On 08/03/2023 09:13, Paolo Giannozzi wrote:
-------- Forwarded Message --------
Subject: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE,
USPP)
Date: Tue, 7 Mar 2023 19:58:51 +0300
From: gökhan haseki <gokhanhas...@gmail.com>
To: users-ow...@lists.quantum-espresso.org
Dear Quantum Espresso users, I would like to passivate the surface of a III-V
nanowire with pseudo-Hydrogen atoms. So I need Hydrogen atom pseudopotential
files with q=1.5e and q=0.75e (PBE, USPP). I've searched many pessupotential
libraries but haven't been able to find it. your help and suggestions will
guide me in this regard. Kind regards..
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
