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- From: quantumfancy@hotmail.com
- To: forum@abinit.org
- Subject: About GW
- Date: Thu, 22 Apr 2004 17:32:59 +0200
Dear all,
I am conducting electronic structure calculation on BP.In my works,Hamann
scheme norm-conserving pseudopotentials are used,together with the
Perdew-Burke-Ernzerhof generalized gradient approximation(GGA) is adopted.I
obtain an indirect gap of 1.28 eV.As expected,it differs significantly from
the experimental value about 2.0 eV.
It seems that the GW approximation may be a better choice.I have gone through
the sixth lesson of tutorial and Test_v3/t30.in and t31.in,but in these
examples,only the band gaps and GW corrections of some specific k-points are
given.My question is whether I can employ the GW approximation implemented by
Abinit to calculate the entire band structure?Any help would be greatly
appreciated.
Many thanks,
Li Huang
- About GW, quantumfancy, 04/22/2004
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