[gpaw-users] Shift in the coordinates

[Daniel Torres]

question:
is this tag
bulk.center(axis=2)
commandatory in a regular slab type calculation? I mean, in a slab 
calculation, should the atoms be centered in the Z direction?
I personally find really confusing that you enter a set of coordinates 
and in the output these coordinates are changed with respect to the 
original ones.
Best regards
Dani
Jens Jørgen Mortensen wrote:
> On Wed, 2010-04-14 at 14:35 -0500, Daniel Torres wrote:
>   
>> Hi guys,
>> I noticed that sometimes the atomic coordinates from the imput file (python 
>> file) and the coordinates in the txt file (output file) are not the same and 
>> I was wondering why.
>> As an example. In the attached py file, the first atom Ni has coordinates
>> Atom('Ni',(-1.0527,2.0821,17.0359),magmom=1.0),
>> while in the txt file says
>>   0 Ni   -1.0527    2.0821   13.4510
>> what is the reason of this shift?
>>     
>
> This line:
>
>   bulk.center(axis=2)
>
> JJ
>
>   
>> Thanks and best regards
>> Dani
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>     
>
>
>