[Pw_forum] Request

[Thaneshwor Kaloni]

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
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