<style id="sinamailpaperfilter">.sinamailpaper-0{cursor:text;}.sinamailpaper-0 td,.sinamailpaper-0 textarea,.sinamailpaper-0 input,.sinamailpaper-0 br,.sinamailpaper-0 div,.sinamailpaper-0 span{font-size:14px;font-family:"宋体",Verdana,Arial,Helvetica,sans-serif;line-height:1.5;}.sinamailpaper-0 p{*margin:0.2em auto;}.sinamailpaper-0 img{border:0;}.sinamailpaper-0 pre{white-space:normal;}.sinamailpaper-0 form{margin:0;}</style><P><FONT style="FONT-SIZE: 16px"> Dear Peter :</FONT></P>
<P><FONT style="FONT-SIZE: 16px"> When I study supercell of GaAs/AlAs (001) heterojunctions, I want to get discontinuities properties of the interfaces. The supercell self-consistent calculations provide the electronic charge density distribution and the corresponding electrostatic potential. In order to get planar average of the electron density, ρ(z) =1/S ({ { <FONT style="FONT-SIZE: 10px">S<FONT style="FONT-SIZE: 16px"> </FONT><FONT style="FONT-SIZE: 16px">ρ (r ) dx dy ) , and to integrate ρ (r ) , I need to know the ρ (x, y, z ) . But lapw5 can only give me ρ(x,y) for one vertical plane each time , how can I get all </FONT></FONT></FONT>ρ (x, y,z) corresponding to the whole supercell lattice , is the data were kept in case.clmsum? In case.clmsum , there are many datas, how can I transform these data to ρ (x, y,z) ?</P>
<P>thanks!</P>
<P> klyao</P><hr /><br /><a href = 'http://space.sina.com.cn/'>新浪空间——与朋友开心分享网络新生活！</a>