[Wien] maximum number of supercell atoms calculated in wien2k

[Jorissen Kevin]

Depends on your computer power.  I think a calculation using 300 ineq atoms was once mentioned?  But this probably needs tremendous computer power.
Please notice that not only the number of atoms is important, but also the presence of vacuum in slab calculations, and also the symmetry!!  I once did a TiO supercell calculation with 216 atoms (total number) and rkmax = 6.4.  Because there was maximal symmetry (NSYM=48, NAT=20), this took less than two hours per iteration (using one processor per k-point) on a 2.4 Ghz machine.  Doing this without symmetry would take forever.
 
In any case, going to 1000 atoms seems impossible right now.  If your resources are good, a few hundred maybe.
 
Please feel free to correct this or add other examples.
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: 翠玉 耿 [mailto:cygeng77 at yahoo.com.cn] 
	Verzonden: vr 10/17/2003 5:18 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] maximum number of supercell atoms calculated in wien2k
	
	
	Dear all:
	       can you tell me the maximum number of total atoms and the maximum number of inequivalent atoms in supercell that can be calculated in wien2k? 
	Best regards

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