The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

May I suggest you
- to start from http://www.abinit.org/Infos_v5.5/tutorial/welcome.html
at least for a few examples so that you will learn how to read the
output of Abinit.
- Then, to run again your case.
- And finally, following
http://www.abinit.org/community/?text=netiquette , to try to post
again your question with at least some pieces of information about
what is happening in your calculation.

Otherwise, even without your collaboration in giving out sensible
information, just from your input file, one may think that your case
is just much too big for your computer. This may be the source of your
problem.

regards

PMA

On Tue, Sep 23, 2008 at 2:43 PM, Maryam jamali <mar_jamali@yahoo.com> wrote:
> Hi
>
> I do not get any message from Abinit, and I do not understand what you mean!
>
> thanks
> --- On Tue, 9/23/08, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
>
> From: Anglade Pierre-Matthieu <anglade@gmail.com>
> Subject: Re: [abinit-forum] optimization problem
> To: mar_jamali@yahoo.com
> Date: Tuesday, September 23, 2008, 12:12 PM
>
> Do you get any message from Abinit ?
>
> On Tue, Sep 23, 2008 at 1:52 PM, Maryam jamali <mar_jamali@yahoo.com>
> wrote:
>>
>> Dear all,
>>
>>
>> To optimize my molecule (nanotube), I inserted its unit cell (32 atom) in
>> super cell with dimension of 34 34 5.5 angstrom. When the job completed, I
>> found that the structure was not optimized and the bond length between
>> carbons was longer than a usual double bond (about 1.55 ang). What is the
>> problem?
>>
>>
>>
>>  Thank you in advance.
>>
>>
>>
>> You can see the input as follows:
>>
>>
>>
>> ixc 11
>>
>>
>>
>> acell 34.0d0 34.0d0 5.5d0 angstrom
>>
>>
>>
>> angdeg 90.0d0 90.0d0 90.0d0
>>
>> ionmov 2
>>
>> ntime 800
>>
>> tolmxf 1.0d-5
>>
>> ecut 22
>>
>> natom 32
>>
>> nstep 800
>>
>> ntypat 1
>>
>> toldfe 1.0d-5
>>
>> typat 32*1
>>
>> znucl 6
>>
>> diemac 12
>>
>>
>>
>> xangst 1.18992 2.87283 -0.70500
>>
>> 2.19875 2.19875 -1.41000
>>
>> 1.18992 2.87283 0.70500
>>
>> 2.19875 2.19875 1.41000
>>
>> -1.18992    2.87283 -0.70500
>>
>> 0.00000 3.10943 -1.41000
>>
>> -1.18992    2.87283 0.70500
>>
>> 0.00000 3.10943 1.41000
>>
>> -2.87283    1.18992 -0.70500
>>
>> -2.19875    2.19875 -1.41000
>>
>> -2.87283    1.18992 0.70500
>>
>> -2.19875    2.19875 1.41000
>>
>> -2.87283    -1.18992    -0.70500
>>
>> -3.10943    0.00000 -1.41000
>>
>> -2.87283    -1.18992    0.70500
>>
>> -3.10943    0.00000 1.41000
>>
>> -1.18992    -2.87283    -0.70500
>>
>> -2.19875    -2.19875    -1.41000
>>
>> -1.18992    -2.87283    0.70500
>>
>> -2.19875    -2.19875    1.41000
>>
>> 1.18992 -2.87283    -0.70500
>>
>> 0.00000 -3.10943    -1.41000
>>
>> 1.18992 -2.87283    0.70500
>>
>> 0.00000 -3.10943    1.41000
>>
>> 2.87283 -1.18992    -0.70500
>>
>> 2.19875 -2.19875    -1.41000
>>
>> 2.87283 -1.18992    0.70500
>>
>> 2.19875 -2.19875    1.41000
>>
>> 2.87283 1.18992 -0.70500
>>
>> 3.10943 0.00000 -1.41000
>>
>> 2.87283 1.18992 0.70500
>>
>> 3.10943 0.00000 1.41000
>>
>>
>>
>
>
>
> --
> Pierre-Matthieu Anglade
>
>



-- 
Pierre-Matthieu Anglade