Efectivamente, con la última versión de trunk-597--psml-548--chlocal-12
 los resultados “sl only from psml” y “full-nl from psml” son idénticos
 si entramos con pseudos generados por ATOM y post procesados con la última versión de psop.

 Lo he chequeado para el Fe y para el Al.

 Los resultados si venimos con pseudos generados por ONCVPSP son ligeramente diferentes
 (corrimiento de las energías ligeramente hacia arriba).

 Paso a aprobar el merge en launchpad.

 Saludos,

    Javier

 



> 
> Hola, Javier,
> 
> Tus tests dan básicamente los mismos resultados porque has usado los mismos ficheros psml generados
> por la versión anterior de psop.
> 
> En los de la nueva versión hay un campo nuevo (el cutoff de chlocal) que hace que los resultados
> sean prácticamente idénticos entre las ejecuciones “sl only from psml” y “full-nl from psml”.
> 
> Para los psmls que vienen de oncvpsp los resultados deberían ser ligeramente diferentes a los anteriores.
> 
> Si quieres testear más en este branch puedes hacerlo. Pero cuando termines tienes que “aprobar” el merge
> yendo a la página del “merge request” en Launchpad.
> 
> Saludos,
> 
>  Alberto
> 
> 
>> On 15 Feb 2017, at 18:30, Javier Junquera <email address hidden> wrote:
>> 
>> 
>> I have run trunk-597--psml-548--chlocal-12 on two different systems:
>> 
>> - Bulk Fe (GGA, non-linear core corrections)
>> - Bulk Al (LDA, without non-linear core corrections).
>> 
>> In three different modes for each system:
>> 
>> - Reading the psf
>> - Reading the PSML but generating the KB projector and local part in Siesta.
>> - Reading the PSML, including the KB projector and local part in the PSML file.
>> 
>> The results were exactly the same as the ones obtained before with the latest version of trunk-psml,
>> with only ONE exception:
>> 
>> Bulk Fe when the PSML includes the KB and the local part in the PSML file.
>> 
>> Using trunk-psml:
>> 
>> #Reading KB projs from Fe.psml file
>> #
>> #PSML: Kleinman-Bylander projectors:
>> #   l= 0   rc=  3.055283   Ekb=  3.387904
>> #   l= 1   rc=  3.172035   Ekb=  1.365322
>> #   l= 2   rc=  2.799300   Ekb=-14.260262
>> #   l= 3   rc=  3.293249   Ekb= -1.655710
>> 
>> 
>> Using trunk-597--psml-548--chlocal-12
>> 
>> Reading KB projs from Fe psml data
>> 
>> PSML: Kleinman-Bylander projectors:
>>  l= 0   rc=  3.055283   Ekb=  3.387904
>>  l= 1   rc=  3.172035   Ekb=  1.365322
>>  l= 2   rc=  2.799300   Ekb=-14.260262
>>  l= 3   rc=  3.293249   Ekb= -1.655980
>> 
>> 
>> There are small differences in the Ekb for the f-channel that translates in small 
>> differences in the total energy (of the order, in the worst case, of 30*10^-6 eV).
>> 
>> Bests,
>> 
>>    Javier
>> 
>> 
>> 
>>> 
>>> Javier,
>>> 
>>> You might want to run a test for numerical differences before I merge.
>>> 
>>> -- 
>>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>>> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.
>> 
>> 
>> -- 
>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>> You are the owner of lp:~albertog/siesta/psml-chlocal.
> 
> 
> -- 
> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.