[QE-users] The virtual.x problems

[Pietro Delugas]

Hi Fabio


can you try to download the 6.3-backports version from here


https://gitlab.com/QEF/q-e/tree/qe-6.3-backports ?


or better  you can download directly the  development version from 
gitlab or github.

Pietro


On 25/02/19 20:14, Fabio Costa wrote:
> Thanks for the assistance Pietro
>
> I understood the point of mixing elements with different valence 
> electrons. But even when I try to mix together isoelectronic species 
> (such as Si and C), the generated output file NewPseudo.UPF has no 
> information.
>
> At first I tried to use the virtual.x that comes within QE 6.3, and 
> also tried with this updated version , after making a new virtual.x, 
> based on these instructions:
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html
>
> The outcome is always the same: the program ends with this fortran 
> runtime error, and the output file comes with two lines of text:
> <?xml version="1.0" encoding="UTF-8"?>
> <UPF version="2.0.1">
>
> I already tried to reinstall the whole QE, but nothing has changed.
>
> Fábio Costa
> ------------------------------------------------------------------------
> *De:* users <users-bounces at lists.quantum-espresso.org> em nome de 
> Pietro Delugas <pdelugas at sissa.it>
> *Enviado:* segunda-feira, 25 de fevereiro de 2019 14:46
> *Para:* users at lists.quantum-espresso.org
> *Assunto:* Re: [QE-users] The virtual.x problems
>
> Hi Fabio
>
>
> Pseudos from pseudo-dojo are perfect, they are norm-conserving and 
> they are in upf format.
>
>  You have to keep in mind that VCA has sense for isovalent atoms e. g 
> C  with Si. Ga.  and In.
>
> Also pseudos would better  be built with the same number of projectors.
>
> Mixing pseudos with a different number of valence electrons like B and 
> Si is most likely not going to work.
>
> I checked B with Si though,  and disappointingly the program produces 
> an upf file.  I think that it would be  useful at least to print out a 
> very evident  warning about the usability of such  file.
>
> Pietro
>
>
>
>
> The problem is the
>
> On 25/02/19 11:58, Fabio Costa wrote:
>> Thanks for the quick reply
>>
>> To perform this task, I downloaded the full table of PP from pseudo 
>> dojo, with the following settings:
>>
>> Type:NC SR (ONCVPSP v0.4)
>> XC: PBE
>> Accuracy: standard
>> Format: upf
>>
>> My attempts so far were to mix B-C and Si-Al, both unsuccessful. 
>> Maybe my mistake is in the choice of these PP files, and if so, where 
>> can I get the adequate ones to work with the virtual.x?
>>
>> Thank you all for the assistance
>> Fábio Costa
>> ------------------------------------------------------------------------
>> *De:* users <users-bounces at lists.quantum-espresso.org> 
>> <mailto:users-bounces at lists.quantum-espresso.org> em nome de Pietro 
>> Delugas <pdelugas at sissa.it> <mailto:pdelugas at sissa.it>
>> *Enviado:* segunda-feira, 25 de fevereiro de 2019 09:05
>> *Para:* users at lists.quantum-espresso.org 
>> <mailto:users at lists.quantum-espresso.org>
>> *Assunto:* Re: [QE-users] The virtual.x problems
>>
>> Hi Fabio
>>
>> I just tried current version with Al-Ga Ga-In Al-In C-Si Si-Ge P-As, 
>> which are more or less all of pairs which come to my mind where 
>> virtual can be used, and apart from Al-Ga where it doesn't work 
>> because Ga pseudo has usually d semicores every seems to work fine.
>>
>> Please le me have the 2 pseudos you are trying to mix.
>>
>> Pietro
>>
>> On 24/02/19 23:41, Fabio Costa wrote:
>>>
>>> Hello everybody
>>>
>>> Sorry for reopening this post, but Im currently struggling to work 
>>> with this virtual.x tool.
>>>
>>> I’m working with QE v.6.3, and tried to do the task with both the 
>>> updated and original version of virtual.x. After inputting the PP to 
>>> mix together, the program generates the output file, but ends with 
>>> the message:
>>>
>>> At line 215 of file write_upf_v2.f90
>>>
>>> Fortran runtime error: End of file
>>>
>>> Also, when I open the output PP, NewPseudo.UPF, it contains the 
>>> following text:
>>>
>>> <?xml version “1.0” encoding=”UTF-8”?>
>>>
>>> <UPF version=”2.0.1”>
>>>
>>> Thank you all for any assistance
>>>
>>> Cheers
>>>
>>> Fábio Costa
>>>
>>>
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>>
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