Hi Leonardo,
> Marcos,
>
> The .inp file follows below. It is very easy to commit mistakes in setting
> up these PP input files.
Tell me about it... I've suffered a bit with the input format till I
discovered CTRL+R in vi... :D
> However, when a mistake is made in general the
> problem appears for all bases sets, which is not the case this time. I hope
> you can find a silly, easy-to-solve mistake:
Actually I could find none. Qualitatively, looks like the input that we
have for our Pt pseudo, the difference being that we are working with LDA
instead of PBE. There is one difference, however, which I wouldn't bother
with, but could make a difference (one of those things with "esoteric"
reasons). You don't set a radius for the nlcc, thus atom will determine
one automatically. The manual says that one should determine the rc for
nlcc explicitly, that it's not advisable to let atom determine it
automatically. Again, I don't think it would make a difference, in
principle, but it's the only thing I can see different from the input we
are using.
Hope this helps.
Cheers,
Marcos
>
> #
> # Pseudopotential generation for Pt
> # pe: simple generation plus core and relativistic corrections
> #
> pe Pt
> tm2 3.0 # PS flavor, logder R
> n=Pt c=pbr # Symbol, XC flavor,{ |r|s}
> 0.0 0.0 0.0 0.0 0.0 0.0
> 12 4 # norbs_core, norbs_valence
> 6 0 1.00 0.00 # 6s1
> 6 1 0.00 0.00 # 6p0
> 5 2 9.00 0.00 # 5d9
> 5 3 0.00 0.00 # 5f0
> 2.12 2.87 1.98 2.00 0.00 0.00
> #
> # Last line (above):
> # rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
> #
> #23456789012345678901234567890123456789012345678901234567890
>
> Thanks a lot,
>
> Leonardo.
>
> -------------------------
>
> Leonardo R. C. Fonseca
> Wernher von Braun Center for Advanced Research
> Av Alice de Castro Mattosinho, 301 Alphaville
> 13098-392 Campinas-SP, Brazil
> Phone/Fax: +55(19)3296-5551 Ext. 112
>
>
>
> -----Mensagem original-----
> De: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta
> [mailto:[EMAIL PROTECTED] Em nome de Marcos Verissimo Alves
> Enviada em: sexta-feira, 29 de junho de 2007 12:22
> Para: [email protected]
> Assunto: Re: [SIESTA-L] unable to run Pt in the presence of polarization
>
> Hi Leonardo,
>
> There's another guy on the list (maybe more than one) who is running
> calculations for Pt as well, and has had no problems so far. For some
> reason my mail server removed your input for the pseudo, could you send
> it directly in the body of the message? Also, it might be useful to take a
> look at your input.
>
> Marcos
>
>> Warning: This message has had one or more attachments removed
>> Warning: (Pt.tm2.inp).
>> Warning: Please read the "ASICTP-Attachment-Warning.txt" attachment(s)
>> for
>> more information.
>>
>> Dear Siesta developers,
>>
>>
>>
>> I came up with a pretty standard PP for Pt (see .inp file attached) and
>> would like to test it against the various bases sets used by the Siesta
>> code
>> (2.0). The PP is generated without a problem and Siesta runs fine if the
>> bases are SZ or DZ. However for SZP or DZP I get the error message below
>> from POLgen during the Siesta run. I played with the cutoff radii without
>> success. It is worth mentioning that I used this same PP in the past with
>> SZP and DZP in previous versions of Siesta without this problem. I thank
>> any
>> help in advance:
>>
>>
>>
>> -------------------------
>>
>>
>>
>> atom: SANKEY-TYPE ORBITALS:
>>
>> atom: Selected multiple-zeta basis: split
>>
>>
>>
>> SPLIT: Orbitals with angular momentum L= 2
>>
>>
>>
>> SPLIT: Basis orbitals for state 5d
>>
>>
>>
>> SPLIT: PAO cut-off radius determined from an
>>
>> SPLIT: energy shift= 0.020000 Ry
>>
>>
>>
>> izeta = 1
>>
>> lambda = 1.000000
>>
>> rc = 4.451691
>>
>> energy = -0.436133
>>
>> kinetic = 4.740815
>>
>> potential(screened) = -5.176949
>>
>> potential(ionic) = -14.206899
>>
>>
>>
>> izeta = 2
>>
>> rmatch = 2.910370
>>
>> splitnorm = 0.150000
>>
>> energy = -0.175940
>>
>> kinetic = 6.534615
>>
>> potential(screened) = -6.710556
>>
>> potential(ionic) = -16.347066
>>
>>
>>
>> POLgen: Perturbative polarization orbital with L= 1
>>
>>
>>
>> POLgen: Polarization orbital for state 6s
>>
>> POLARIZATION: Iteration to find the polarization
>>
>> orbital has failed !!!!!!!!!
>>
>> Please try with a Rc no bigger than 0.000000000000000E+000 Bohr
>>
>> Stopping Program from Node: 0
>>
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>
>> Image PC Routine Line Source
>>
>>
>> siesta 082325A6 Unknown Unknown Unknown
>>
>> siesta 08190C90 Unknown Unknown Unknown
>>
>> siesta 081A420B Unknown Unknown Unknown
>>
>> siesta 081A2FEB Unknown Unknown Unknown
>>
>> siesta 08196900 Unknown Unknown Unknown
>>
>>
>>
>> Stack trace terminated abnormally.
>>
>>
>>
>> -------------------------
>>
>>
>>
>> Leonardo R. C. Fonseca
>>
>> Wernher von Braun Center for Advanced Research
>>
>> Av Alice de Castro Mattosinho, 301 Alphaville
>>
>> 13098-392 Campinas-SP, Brazil
>>
>> Phone/Fax: +55(19)3296-5551 Ext. 112
>>
>>
>>
>>
>>
>>
>>
>>
>
>
> --
> Dr. Marcos Verissimo Alves
> Post-Doctoral Fellow
> Condensed Matter and Statistical Physics Sector
> International Centre for Theoretical Physics
> Trieste, Italy
>
> --------
>
> I have become so addicted to vi that I try to exit OpenOffice by typing
> :wq!
>
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
--------
I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
