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[homegchiche@yahoo.fr]

Dear  Steven Homolya  

Thank you for your help and your clarifications and sorry for your time. With 
your suggestions I have corrected my input file for 2x2x2 fcc Nickel With one 
vacancy : 
# 8- atom cell : Nickel with one vacancy
strprecon 0.1
tsmear 0.01
ixc 1
acell 3*13.3           
rprim  0.0  0.5  0.5   
       0.5  0.0  0.5 
       0.5  0.5  0.0
enunit 1
occoptt 3          
nband  48  
ionmov  3
ntime  1000
dilatmx 1.1
#ecutsm  0.5
#nsppol 2 
ntype 1           
zatnum 28         
                
                           

natom 8           
type 8*1          
xred             
   0.0  0.0  0.0     
   0.25  0.25  0.0
   0.25  0.0  0.25
   0.0  0.25 0.25
   0.5 0.5 0.5
   0.5 0.25 0.25
   0.5 0.25 0.75
   0.75  0.5 0.75
vacnum 1
vaclst 1
ecut  50.0     

#Definition of the k-point grid
kptopt 1          
                  
ngkpt 4 4 4       
nshiftk 1         
                  
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

#Definition of the SCF procedure
nstep 50          
toldff 5.0d-5 
--------------------------------------

Do you know if there is somes method to find the inequivalent cordonnates of 
atoms in super cell such as 27 and 64 fcc cell.
I just know that for 27 atom I must use 3x3x3 fcc supercell , and for 64 
4x4x4 fcc supercell. Can I deduce the cordonnates of other atoms with 
translation of 2x2x2 fcc super cell atom's ? I have problem to find this.

thanks Steve for your help
Sincerly yours 
Megchiche