[Octopus-devel] [Octopus-notify] svn commit: r7804 - trunk/src/species by micael

[Xavier Andrade]

In an ideal world, maybe yes. But supporting UPF pseudopotentials
means that we are able to read the UPF files that are out there and
this is not true at the moment. (The pseudos with problems are the
ones generated with the current Quantum Espresso generator, not some
third party program.)

In any case, it should not be difficult to support the newer files.
Probably we just need to modify the code to skip the extra values. In
fact to use them, it is enough to edit the file and delete the extra
line.

Xavier

On Thu, Apr 28, 2011 at 6:17 PM, Micael Oliveira <micael at teor.fis.uc.pt> wrote:
>  This, I think, is a problem of the person and code generating these
> pseudos, not octopus. Right now octopus follows the UPF specifications as
> they are published and is able to read all the UPF pseudos I was able to try
> from the table of pseudopotentials provided in the pwscf website.
>
> Micael
>
> On 04/28/2011 10:11 PM, Xavier Andrade wrote:
>>
>> In fact,  there is still a problem with UPF pseudos. It seems that
>> newer files come with some extra numbers in some field that make
>> Octopus crash since it is expecting a  tag. The problems is that these
>> numbers are not in the specification of UPF (at least the last time I
>> checked) and the version of the format does not change.
>>
>> X
>>
>> On Thu, Apr 28, 2011 at 4:48 PM,<octopus-svn at tddft.org>  wrote:
>>>
>>>      Author: micael
>>>        Date: Thu Apr 28 21:48:49 2011
>>> New Revision: 7804
>>>   Changeset: http://www.tddft.org/trac/octopus/changeset/7804
>>>
>>> Modified:
>>>   trunk/src/species/species.F90
>>>
>>> Log:
>>>  * I believe the UPF format has been enough tested not to be considered
>>> an experimental feature any more.
>>>
>>> _______________________________________________
>>> Octopus-notify mailing list
>>> Octopus-notify at tddft.org
>>> http://www.tddft.org/mailman/listinfo/octopus-notify
>>>
>> _______________________________________________
>> Octopus-devel mailing list
>> Octopus-devel at tddft.org
>> http://www.tddft.org/mailman/listinfo/octopus-devel
>>
>
> _______________________________________________
> Octopus-devel mailing list
> Octopus-devel at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-devel
>