Dear all, I have been checking the SSSP pseudopotentials by applying these to my system (Ba2PrBiO6), but I encountered something strange result when I calculate its band structure.
I attached the band structure plot along the gamma to X points. I can obtain the left hand side plot when I use the 'legacy' pseudopotentials. Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF Pr 140.90765 Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF Bi 208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF These are taken from the 'Ready-to-use PP tables'. http://pseudopotentials.quantum-espresso.org/legacy_tables Where the Fermi level was set to zero eV. We can see the two Bi states at 2 eV. The same band structure plot can be obtained by using the another DFT code (VASP) and I think it is a reliable one. However, if I switch the Pr pseudopotential to the SSSP one (Pr.GGA-PBE-paw-v1.0.UPF) suddenly ghost like states appear at the 2 eV (right hand side plot). I know that there are also the SSSP version for Bi and O but these do not alter the band structure plot (all these resulted in the left hand side plot). I think these 'ghost like bands' at 2 eV are irrelevant states and should not appear in the band structure. Or am I wrong? Any information regarding the above points would be greatly appreciated. 敬具 Best regards --- 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 [email protected], [email protected] https://sites.google.com/site/nisidatelab/
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