[QE-users] The virtual.x problems

[Pietro Delugas]

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> em nome de 
> Pietro Delugas <pdelugas at sissa.it>
> *Enviado:* segunda-feira, 25 de fevereiro de 2019 09:05
> *Para:* 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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