[Pw_forum] change in Fermi Energy with ecutoff, Vacuum and degauss
deepak.p.thakur at gmail.com
Tue Nov 29 17:35:00 CET 2011
Hello every one.
I am perplexed by change in Fermi energy with change in ecutoff, Vacuum and
I have done some calculations using a set of ecutoff, Vacuum and degauss
and then repeated the same for other set of ecutoff, Vacuum and degauss.
I have obtained a value of -0.756 eV for Fermi energy in case where the
ecutoff was 60 Ry., Vacuum was 20 A and degauss was 0.02, whereas for the
second set with ecutoff of 20 Ry., Vacuum of 10 A and degauss of 0.002 the
Fermi energy was 3.0097 eV.
Can anyone help me which value of Fermi energy is correct and why?
Please help me in understanding the what wrong am I doing?
The calculations are related to graphene with Aluminium dopant (one atom of
Al and 31 carbon atoms).
Thanks and regards
Swami Ramanand Teerth Marathwada University, Nanded.
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