[Wien] How to set parameters in virtual crystal approximation?

[Joey Davis]

Dear all:
     I am a new user of WIEN2K.I want to use the
 virtual crystal approximation (VCA)to caclute the next systems, I don't
 know how to set the value Z and NE in case.struct and case.in2.
 Could someone tell me about it.
 No.1   Pb(1-x)SnxTe (x=0.3 )
 No.2   Pb(1–x)SixTe (x = 0.00005),
 No.3   Pb(1–x)GaxTe (x = 0.001)
 
 No.4   For PbTe I select  ENERGY to separate core and valence states -8.0 Ry,
 so the NE is 36 in pbte.in2. If the carrier concentration is 4xE-4/unit cell,
 for p-type pbte is it right to set the NE=35.9996 and set Z
 value of Pb in case.struct to 81.9996? Is this the only method?
 for n-type is it right to set NE=36.0004, Z=82.0004? Is this the only method?
 
 Z value :
 Pb:82.0       Sn:50.0      Te:52.0      Si:14.0      Ga:31.0
 
 
 Joey Davis
 
 
		
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