The ABINIT Users Mailing List ( CLOSED )

[amall ramanathan <paddu46@yahoo.com>]

Hi,

 Thanks I did find the program. But when I tried to use it to do a quick spin calculation for the different atoms in a 7 atom-layer and some vacuum Supercell (slab) system,it did not work.Since the prtdos method is time consuming it would be very helpful if one can do a quick diagnosis with gz2.py.Below is a copy of the terminal dialogue. Please let me know where I went wrong. Also how can one use the program in a multi-data set output?

Thanks,

Amall.

[root@localhost root]# cd abinit1/amall
[root@localhost amall]# cd mofeLDA
[root@localhost mofeLDA]# ls
data         gz2.py  mo4x.files  mo4xo_DEN  mo4xo_POT  mofe7.in
first_round  log     mo4xo_DDB   mo4xo_DOS  mo4xo_WFK  mofe7.out
[root@localhost mofeLDA]# python gz2.py
Number of atoms =  0
Atomic coordinates
[]
number of integration points: 32
[root@localhost mofeLDA]#
 

Xavier Gonze <gonze@pcpm.ucl.ac.be> wrote:

> On 05 Nov 2006, at 12:09, amall ramanathan
>  wrote:
>
> > Hi,
> > I am doing some spin calculations for transion metals. In the spin 
> > lesson of the abinit Tutorial it has been mentioned that there is a 
> > program written in pyton language, gz2 .py that evaluates the 
> > magnetic moment of the atom. I am unable to find the program.Could 
> > you please send me a copy of the same program.Thankyou.
>
> Which version of ABINIT do you use ?
> In the tutorial of v5.2.3, it is mentioned that gz2.py is to be found 
> in ~abinit/doc/tutorial/lesson_spin , and indeed it is there ...
>
> Xavier

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