[Wien] How to perform the initiation of supercell?

[Jorissen Kevin]

Basically, yes.  One just has to be more careful in the steps nn - sgroup, because the equivalency in the struct-file produced by supercell is almost certainly not correct.
 
The supercell program is just a fast way of generating supercell struct files.  Once you have that, you edit it to include the impurity, vacancy, ... that you are interested in.  Now you have the correct atom positions.
Then you run it through nn and sgroup (probably several times) to get a struct file with also correct atom equivalencies.
Then you proceed with symmetry, lstart, kgen and dstart to generate the input for the SCF calculation.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: panzhijun2002 at sjtu.edu.cn [mailto:panzhijun2002 at sjtu.edu.cn] 
	Verzonden: wo 11/5/2003 3:34 
	Aan: Wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] How to perform the initiation of supercell?
	
	

	Hi,all:
	   How to perform the initiation of a supercell? Is the process the same with that of a common unit cell?
	   Thanks. 

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