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[St Druid <tq02ksu@gmail.com>]

Dear abinit users:

Thank you for your time, my system is BC5 with hexagonal symmetry,
Space group #156. It is a metallic system and its superconducting Tc
is about 45K.  Ref: PRL 101, 016401 (2008). the elph.in has been
attached.

I am just wondering why the scf calculation are different between
phonon and el-phon.

Regards


On Thu, Jun 4, 2009 at 11:34 PM, matthieu
verstraete<matthieu.jean.verstraete@gmail.com> wrote:
> As always, please follow nettiquette to get more useful help. If you
> are doing a small gap system, it can happen that the phonon
> perturbations make it metallic, and you need to use metallic
> occupations from the beginning. There is not much more anyone can tell
> you without more real information.
>
> Matthieu
>
> On Thu, Jun 4, 2009 at 12:24 PM, St Druid <tq02ksu@gmail.com> wrote:
>> Dear abinit users:
>>
>> I perform el-phon calculations using abinit 5.73 with GGA FHI pseudos.
>>
>> I am sure that the structure is reasonable, and fully relaxed using
>> tight criteria tolvrs 1.0d-18.
>> but when i am performing el-phon calculation, the gs calculation with
>> tight criteria tolwfr 1.0d-16( even low to 1.0d-22) can not converge.
>>
>> I am wondering that what's wrong with the calculation. and why is the
>> gs criteria tolwfr 1.0d-16 in el-phon, but tolvrs 1.0d-18 is phonon
>> calculation.
>>
>> Regards.
>>
>> Thanks in advance.
>>
>> --
>> B.W. Dong
>> State Key Laboratory of Superhard Materials,
>> Jilin University, Changchun, China. 130012
>>
>> tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]
>>
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
>
> Mail : matthieu.jean.verstraete@gmail.com
> http://www-users.york.ac.uk/~mjv500
>
>



-- 
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]

Attachment: elph.in
Description: Binary data