[Pw_forum] Format specification of UPF version 1
paolo.giannozzi at uniud.it
Wed Apr 9 14:37:58 CEST 2014
On Tue, 2014-04-08 at 09:32 +0200, Merlin Meheut wrote:
> I would like to write that I generated pseudopotentials in UPFv1 format
> using the atomic software. Is there a reference to cite for the atomic
> code and for UPF format?
I am not aware of any specific reference for the atomic code. It may
be cited as a componenty of QE. The UPF format also has no specific
reference. The documentation for v.1 should be available somewhere
in old versions of the QE package. Currently only v.2 is documented
in the quantum-espresso.org web site
> Right now, it looks like this:
> "these pseudopotentials were generated using the atomic software (ref?)
> in the 'Unified Pseudopotential Format' (UPF) (ref?). "
> Do you have any idea how to do that?
> Thanks in advance for your help!
> Merlin Méheut
> PS: I have used UPF v1 pseudopotentials for their ability to be read by
> both CPMD and quantum espresso codes. Unfortunately, UPF v2 do not seem
> readable by CPMD, to my knowledge.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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