[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

[Lorenzo Paulatto]

>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.


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>			nicola
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>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 <gokhanhaseki at gmail.com>
>> To:     users-owner at 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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