i have two urgent problems. One is that, when i make scf calculation of LAO/STO superlattice for different kmesh, they got different fermi levers as well as the total energy. below is some results. 12*8*1 TOTEN = -348.979566 eV E-fermi : 4.7215 12*8*2 TOTEN = -348.98343746 eV E-fermi : 4.7500 12*8*4 TOTEN = -347.52711583 eV E-fermi : 7.3118 it's very strange they are so different, so i cannot belive in them.
The other question is that, after scf calculation on 12*8*2, i make a dos calculation, and find that the fermi energy is shifted from 4.7500 in scf to 7.4184 in dos. i also ploted the density of state in scf and dos calculation, former states insulator and latter is a metal phase. so ridiculous. -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> I will persist until I succeed! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/631460c8/attachment.html
