[Pw_forum] UPF version 1 pseudopotentials

[Lorenzo Paulatto]

You must also specify the option upf_v1_format in the inputp namelist

bests


On 05/13/2014 04:03 PM, Vaida Arcisauskaite wrote:
> 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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> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
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