Hello every one. I am perplexed by change in Fermi energy with change in ecutoff, Vacuum and degauss.
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 Deepak Thakur Research student Swami Ramanand Teerth Marathwada University, Nanded. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111129/865c1019/attachment.htm
