Dear PP experts,
I spend long long time to generate the Sb PBE pseudopotential. The "best" one I get is still not very successful to get the good experimental or VASP-PAW lattice constants. exp??? :??????????? 4.308420000000000???????? 4.308419999850220???????? 11.27460000000000 PAW-PBE:???? 4.387963702059904???????? 4.387963701901805???????? 11.42545713239960 PP-PBE:??????? 4.44711025 ? ? ? ? ? ? ? ? ? ?? 4.44858214 ? ? ? ? ? ? ? ? ? ? 11.81877927 The c-direction is significantly different to the experimental data and PAW results. And I notice in the PP database, there has a PW91 Sb PP. Using the PW91 PP, the theoretical lattice constants are quite good. (4.35479533, 4.35557221,? 11.32102582). The my Sb PP input file is: &input ??? title='Sb' ??? zed=51. ??? rel=1, ??? rlderiv=2.2, ??? eminld=-2.0, ??? emaxld=2.0, ??? deld=0.01, ??? nld=3, ??? config='[Kr] 4d10.0 5s2.0 5p3.0' ??? iswitch=3, ??? dft='PBE' ?/ ?&inputp ?? pseudotype=3, ?? lloc=1, ?? rho0=0.001, ?? file_pseudopw='Sb.pbe.UPF', ?? nlcc = .true., ?? author='YS-Zhang', ?/ 4 4D? 3? 2 10.00? 0.00? 1.60? 2.00? 1 4D? 3? 2? 0.00 -1.70? 1.60? 2.00? 1 5S? 1? 0? 2.00? 0.00? 2.10? 2.10? 1 5P? 2? 1? 3.00? 0.00? 2.30? 2.30? 1 During the tests, I didn't find any ghost state and the largest difference between PP and AE is ???? 3 2???? 4D?? 1(10.00)?????? -6.59082?????? -6.55589?????? -0.03493 ???? 1 0???? 5S?? 1( 0.00)?????? -4.49315?????? -4.49962??????? 0.00647 ???? 2 1???? 5P?? 1( 0.00)?????? -3.63377?????? -3.64128??????? 0.00751 ???? dEtot_ae =????? 10.908350 Ry ???? dEtot_ps =????? 10.913263 Ry,?? Delta E=????? -0.004913 Ry Please help me improve the Sb PP input file. Thank you very much. Yongsheng Zhang Northwestern University Dept. of Materials Science and Eng. 2220 Campus Dr. Evanston, IL 60208
