Dear Administrator and users,
I got some weird results in my calculations. I run SC calculation first and have a DOSCAR output, but the integrated DOS at Fermi level did not equal to the total number of electrons. Therefore, I employed the CHGCAR to run a non-SC calculation. However, the Fermi level in the DOSCAR from non-SC calculation was shifted about 0.5 eV and an f-electron band shown, which did not exist in the DOSCAR from SC calculation. The integrated DOS at Fermi level was equal to the total electron number in non-SC calculation.
I am wondering what happened in the calculation. Please let me know if any file would help to determine the problems, and please give me some advices or suggestions. Thank you all very much.
Daylen
Fermi level is 0.5 eV difference in SC and non-SC calculations
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bioggg
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Fermi level is 0.5 eV difference in SC and non-SC calculations
Last edited by bioggg on Mon Apr 21, 2014 6:36 pm, edited 1 time in total.
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admin
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Fermi level is 0.5 eV difference in SC and non-SC calculations
please check if all parameters are the same (k-mesh, cell size, atomic positions)! in completely equivalent calculations this never happens.
Last edited by admin on Thu Apr 24, 2014 3:37 pm, edited 1 time in total.