Hi, eneryone!
I have a question. When projecting the dos with split_dos，the fermi energy should be that appeared in the outcar file of the static energy calculation, is it ?
Because I found that the Fermi energy appeared in the outcar file of dos calculation was not equal to the one appeared in the outcar file of the static energy calculation.
Thanks
about the fermi energy
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lanjh
about the fermi energy
Last edited by lanjh on Thu Nov 16, 2006 8:12 am, edited 1 time in total.
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admin
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about the fermi energy
yes. the differences may be due to
--) different (denser) k-meshes in the DOS run
--) different BZ integration algorithms for both runs,
--) NEDOS is too small to interpolate E-fermi precisely enough (depending on EMIN and EMAX, please increase it if necessary)
--) too large smearing factors (decrease if necessary) .
compare both Fermi energies to the integrated DOS to check which one is more reasonable, most probably it will be the one of the DOS run.
--) different (denser) k-meshes in the DOS run
--) different BZ integration algorithms for both runs,
--) NEDOS is too small to interpolate E-fermi precisely enough (depending on EMIN and EMAX, please increase it if necessary)
--) too large smearing factors (decrease if necessary) .
compare both Fermi energies to the integrated DOS to check which one is more reasonable, most probably it will be the one of the DOS run.
Last edited by admin on Thu Nov 16, 2006 10:04 am, edited 1 time in total.