PAW and Lattice Parameters
Posted: Wed Jul 09, 2008 3:15 am
Hello all,
I am a new VASP user and I have some question concerning the PAW pseudopotentials, especially in regard to II-VI semiconductors. I have recently migrated to your code from a different code and began by considering some bulk clusters that I am familiar with from previous studies. For reference, my previous code used a local orbital basis, with norm conserving pseudopotentials. In my old code, I was able to obtain very accurate bulk lattice parameters and other structural properties of CdSe. Unfortunately in VASP, I did not achieve comparable accuracy with respect to experiment. I was generally of the belief that PAW method was "better" at describing the valency than other pseudopotentials available. I was wondering if anyone can lend some insight into this issue? Has anyone been able to achieve very accurate CdSe lattice parameters using VASP?
Thank you in advance and I eagerly await your response,
ES
I am a new VASP user and I have some question concerning the PAW pseudopotentials, especially in regard to II-VI semiconductors. I have recently migrated to your code from a different code and began by considering some bulk clusters that I am familiar with from previous studies. For reference, my previous code used a local orbital basis, with norm conserving pseudopotentials. In my old code, I was able to obtain very accurate bulk lattice parameters and other structural properties of CdSe. Unfortunately in VASP, I did not achieve comparable accuracy with respect to experiment. I was generally of the belief that PAW method was "better" at describing the valency than other pseudopotentials available. I was wondering if anyone can lend some insight into this issue? Has anyone been able to achieve very accurate CdSe lattice parameters using VASP?
Thank you in advance and I eagerly await your response,
ES