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