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

Hi,

I don't understand why are you saying that this is not the M strucutrure I describe ?
Could you post your new input ?


The article states the angles, lattice parameter and the space group (body centered).
You want to create the c unit cell associated with this I2 structure.
And for as much as I know my receip looks quite accurate except for one point: 
I forgot to normalize axis c whose coordinate actualy are (e/sqrt(1+e*e)), 0 ,1/sqrt(1+e*e)).
I have tested this method within abinit (yet with the beta angle of the M' phase) and it seems to work fine. 
The input I suggest is the following (yet with the wrong angle):
acell 9.9003 20.5848 9.5545
rprim
-0.44391865706336553 0.5000000000  0.49684492849824241
0.55608134293663447  -.5000000000  0.49684492849824241
0.44391865706336553  0.5000000000  -.49684492849824241

Obviously you will have to change the coordinates of your atoms according to the new basis vectors.

Otherwise I have tested your M structure with "checkprim 0"
which seems to work too.

Regards

PMA

2008/3/26 <xiangsitian@163.com>:

Dear Anglade;

    Thanks for your reply.I want to talk about M type not M' type.The reply you give is M' type.In the article I attached,the parameters of M type are: acell 5.239,10.893,5.056 angstrom,angdeg 90 95.52 90.I use your method to try it.But abinit cannot recognize space group. I don't know what is wrong.If abinit cannot recognize space,I cannot go on.I spent much time on this problem.Would you like to try it? The atoms coordinate originate from the article I refer last time.I will attach it again.Thank you very much.I hope your reply.

 

 

                                                                                            dongxiang

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Pierre-Matthieu Anglade