Dear All, I have pasted the out put file below. I want to calculate the amount of charge transfer from boron site to carbon site. For example I have 2x2 supercell of graphene and I have replaced one carbon atom by Boron.
Please suggest me. With Best Regards Thaneshwor P Kaloni SNBNCBS kolkata India. # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) -21.020 -0.116E-06 -0.116E-06 -0.165E-09 -0.165E-09 -0.702E-07 -0.701E-07 -0.453E-07 -0.452E-07 -20.920 -0.773E-06 -0.773E-06 -0.103E-08 -0.103E-08 -0.466E-06 -0.466E-06 -0.306E-06 -0.306E-06 -20.820 -0.380E-05 -0.380E-05 -0.467E-08 -0.467E-08 -0.228E-05 -0.227E-05 -0.152E-05 -0.152E-05 -20.720 -0.134E-04 -0.134E-04 -0.150E-07 -0.150E-07 -0.795E-05 -0.795E-05 -0.540E-05 -0.539E-05 -20.620 -0.315E-04 -0.315E-04 -0.321E-07 -0.321E-07 -0.187E-04 -0.187E-04 -0.128E-04 -0.128E-04 -20.520 -0.392E-04 -0.392E-04 -0.348E-07 -0.348E-07 -0.231E-04 -0.231E-04 -0.161E-04 -0.161E-04 -20.420 0.261E-04 0.260E-04 0.292E-07 0.292E-07 0.152E-04 0.152E-04 0.108E-04 0.108E-04 -20.320 0.241E-03 0.241E-03 0.203E-06 0.203E-06 0.142E-03 0.142E-03 0.994E-04 0.994E-04 -20.220 0.593E-03 0.593E-03 0.410E-06 0.409E-06 0.350E-03 0.350E-03 0.242E-03 0.242E-03 -20.120 0.910E-03 0.910E-03 0.304E-06 0.304E-06 0.544E-03 0.544E-03 0.366E-03 0.366E-03 -20.020 0.978E-03 0.979E-03 -0.592E-06 -0.592E-06 0.595E-03 0.595E-03 0.384E-03 0.384E-03 -19.920 0.749E-03 0.749E-03 -0.166E-05 -0.166E-05 0.466E-03 0.467E-03 0.284E-03 0.284E-03 -19.820 0.389E-03 0.389E-03 0.882E-06 0.881E-06 0.249E-03 0.249E-03 0.139E-03 0.139E-03 -19.720 0.116E-03 0.116E-03 0.127E-04 0.127E-04 0.709E-04 0.710E-04 0.325E-04 0.325E-04 -19.620 0.119E-04 0.120E-04 0.338E-04 0.338E-04 -0.108E-04 -0.108E-04 -0.111E-04 -0.110E-04 -19.520 0.163E-04 0.162E-04 0.534E-04 0.534E-04 -0.228E-04 -0.228E-04 -0.143E-04 -0.143E-04 -19.420 0.425E-04 0.425E-04 0.598E-04 0.598E-04 -0.120E-04 -0.120E-04 -0.521E-05 -0.521E-05 -19.320 0.541E-04 0.541E-04 0.529E-04 0.529E-04 -0.266E-05 -0.266E-05 0.386E-05 0.386E-05 -19.220 0.519E-04 0.519E-04 0.406E-04 0.406E-04 0.148E-05 0.148E-05 0.986E-05 0.986E-05 -19.120 0.410E-04 0.410E-04 0.273E-04 0.273E-04 0.241E-05 0.241E-05 0.112E-04 0.112E-04 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101125/864d94d6/attachment.htm
