[Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)

[Giuseppe Mattioli]

Dear José
Only a final remark:

H.pbe-rrkjus.UPF
H.pbe-van_ak.UPF
H.pbe-van_bm.UPF
O.pbe-van_ak.UPF
O.pbe-rrkjus.UPF
O.pbe-van_bm.UPF
C.pbe-van_ak.UPF
C.pbe-van_bm.UPF
C.pbe-rrkjus.UPF
Cl.pbe-n-van.UPF

A combination of the above (ultrasoft) PPs may be the right one...  
However, there is plenty of pseudopotentials in the new library:
http://qe-forge.org/projects/pslibrary/

The above ones are in the online library since... ages ago! So they  
may be considered as "tested", even if nothing is really tested until  
you really use it.

HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy


Quoting Axel Kohlmeyer <akohlmey at gmail.com>:

> 2012/2/6 José Alberto Pires Fernandes <jafernandes at ua.pt>:
>> Hello Giuseppe
>>
>> Please considere that in
>> http://www.quantum-espresso.org/pseudo.php
>>
>> the only pseudopotentials available for Cl are
>>
>> Cl.blyp-mt.UPF
>> Cl.pw91-mt.UPF
>> Cl.pz-bhs.UPF
>> Cl.pbe-n-van.UPF
>>
>>  From these pseudopotentials I could find similar for C
>> and O:
>>
>> C.blyp.mt.UPF
>>
>> and
>>
>> O.blyp.mt.UPF
>>
>> but no one in common for hydrogen.
>
> H.blyp-vbc.UPF
>
> is consistent with the "mt" potentials,
> since it is a norm-conserving potential as well.
>
>
> axel.
>
>>
>>
>> José Fernandes
>> Departamento de Quimica
>> Universidade de Aveiro
>> 3810-193 Aveiro
>> Portugal
>> Tel: +351234370720
>> Fax: +351234370084
>> _______________________________________________
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>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey at gmail.com  http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
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