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["张�s" <zhangting1980323@gmail.com>]

Dear Paola Jaramillo:

 

You have a misunderstanding of the keywords format. Because the abinit code use plane-wave method, a 3-dimensinoal lattice should be defined with the keyword "acell" and "angdeg". So the acell you defined is meaningless, it refers to a space-period of zero in the 1st and the 2nd direction. The samilar problem is within your "angdeg".  Another point, the default length unit in abinit is Bohr, not Angstrom. So you may ought to go through the abinit tutorial first, before you begin to perform a grand calculation project.

 

If you want to calculate a 1-demension system like CNT, your acell should be like this:

     acell    20.0   20.0   2.4422  angstrom  

   angdeg    90   90   90

This defination should be ok.

 

 

Regards

 

                                         Zhang Ting
                                         Peking Univ.

 

2006/9/2, PAOLA JARAMILLO <paolajc@eden.rutgers.edu>:

I am trying to determine the total energy of carbon nanotubes; however is
it possible to simulate this one dimensional structure succesfully in
abinit?  I cannot run the
code since it gives me an error when defining the unit cell with the
following input:

acell 0.0000  0.0000 2.4422
angdeg 0.0000 0.0000 90.000

Please help.  Thank you

Paola Jaramillo
Graduate Student
Mechanical & Aerospace Engineering
Center for Structures in eXtreme Environments