Hi Aulia,
You have only include 2s and 2p states in your pseudopotential.You should try
to
generate a pseudopotential which also includes d (L=2) and f (L=3) states even
they are empty (see the Atom manual for pseudopotential generation).
Also take care that you have generated a LDA pseudopotential ("ca" in the first
line of your psf file is for Ceperley-Alder XC) while in your input file you
have written :
XC.functional = GGA
XC.authors = PBE
The XC functional should be the same in your input and pseudopotential files.
Hope that will help you,
David "Pocket" Cornil
________________________________
De : Aulia Hutama <[email protected]>
À : [email protected]
Envoyé le : Jeu 4 novembre 2010, 2h 14min 30s
Objet : Fw: Re: Re : [SIESTA-L] Carbon pseudopotential
I've already renamed the pseduopotential file to C.psf
here I attach the fdf file and the pseudopotential file
I've got these following messages
read_vps: ERROR: You must generate a pseudopotential
read_vps: ERROR: for each L up to 3
ERROR STOP from Node: 0
>
>
>--- On Thu, 11/4/10, Zhendong Guo <[email protected]> wrote:
>
>
>>From: Zhendong Guo <[email protected]>
>>Subject: Re: Re : [SIESTA-L] Carbon pseudopotential
>>To: [email protected]
>>Date: Thursday, November 4, 2010, 3:00 AM
>>
>>
>>Hi Aulia Sukma Hutama
>> What you need to do is renaming the C.hsc.psf and the C.tm2.psf. C.psf is
OK.
>>Best wishes!
>>
>>2010/11/4 cornil david <[email protected]>
>>
>>Hi Aulia,
>>>
>>>
>>>I guess the problem comes from the fact that you have surely written "C" for
>>>carbon in the ChemicalSpecies block while the name of the element and the
>>>name
>>>of the pseudopotential files should be exactly the same.
>>>So, as Marty said you can resolve this problem by written C.tm2 or C.hsc in
>>>the
>>>block, function of the pseudopotential you used. Or also you can rename the
>>>pseudopotential you used as C.psf and using the chemical symbol for the
>>>element
>>>in the block
>>>
>>>
>>>Regards;
>>>
>>>David "Pocket" Cornil
>>>
>>>
>>>
>>>
________________________________
De : Marty Blaber <[email protected]>
>>>À : [email protected]
>>>Envoyé le : Mer 3 novembre 2010, 10h 57min 10s
>>>Objet : Re: [SIESTA-L] Carbon pseudopotential
>>>
>>>
>>>
>>>Hi Aulia,
>>>
>>>
>>>In general, it is difficult to figure out your problem without the input and
>>>output files.
>>>
>>>
>>>However, maybe this will help:
>>>In the species block, you must include everything in the file name except
>>>the
>>>extension, eg:
>>>%block ChemicalSpeciesLabel
>>> 1 6 C.tm2
>>> 2 6 C.hsc
>>>%endblock ChemicalSpeciesLabel
>>>
>>>
>>>Cheers,
>>>Marty
>>>
>>>
>>>
>>>On 3 November 2010 09:42, Aulia Hutama <[email protected]> wrote:
>>>
>>>Dear all,
>>>>
>>>>
>>>>I'm a new user of Siesta
>>>>I'm about to calculate carbon based material such as diamond and carbon
>>>nanotube
>>>>
>>>>
>>>>when run the program, I used the C pseudopotential from the Tutorial
>>>>directory,
>>>>either C.hsc.psf or C.tm2.psf, it stopped working. It said "Please generate
>>>>the
>>>>pseudopotential"
>>>>
>>>>
>>>>Can anyone tell me how to solve this problem?
>>>>
>>>>
>>>>Regards,
>>>>Aulia Sukma Hutama
>>>>
>>>
>>>
>>
>
