[Pw_forum] Total DOS and PDOS
tfcao at theory.issp.ac.cn
Sat Oct 13 09:12:28 CEST 2012
Thank you very much for you kind reply. I have summed the PDOS of all the atoms. The additional peaks still exist. I suspect it may be related with the way how the PDOS are calculated in the PWSCF. In the Total DOS and PDOS calculations the "smearing = tetrahedra" is used. And the Kponits was set to 8 8 1 0 0 0 for the 6X6 supercell of graphene. So are there any other parameters may be specially tested in the PDOS calculation. Any suggestions will be greatly appreciated !
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