[Pw_forum] UPF version 1 pseudopotentials

[Vaida Arcisauskaite]

Dear Paolo

Some time ago you advised me to use ld1.x code from QE 5.0.0 to generate UPF v.1 PPs.

We installed QE 5.0.0, downloaded pslibrary.1.0.0 from 

http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41

and then tried to generate UPF PPs.

However, the program generated <UPF version="2.0.1"> and not UPF v.1

Could you please let us know if we have to specify somewhere manually that we want to generate UPF v.1 or we need to use another (older) pslibrary from

http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41

Many thanks

Best regards,

Vaida


________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Paolo Giannozzi [paolo.giannozzi at uniud.it]
Sent: Tuesday, April 29, 2014 2:46 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] UPF version 1 pseudopotentials

On Tue, 2014-04-29 at 12:27 +0000, Vaida Arcisauskaite wrote:

> I would like to generate UPF version 1 pseudopotentials (...)
> Could you please let me know which version of Quantum Espresso
> ld1.x code should I use then?

There is a file Doc/release-notes, containing among many others
this remark:

Incompatible changes in 5.0.1 version:
   * ld1.x no longer generates pseudopotentials into UPF v.1

So you should use v.5.0 and earlier
P.

--
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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