PAW potentials for quartz SiO2
Posted: Mon Mar 23, 2015 8:06 pm
Hello Abinit community!
I'm trying to find PAW pseudopotentials for Si and O that provide an accurate description of the quartz phase of SiO2. I've tried GGA (PBE) psps from numerous repositories (abinit, atompaw, gbrv), but the converged PBE unit cell volumes I obtain are more than 1.0 A^3/unit larger than those reported in the work of Xiao et al PRB 88 184103 (2013) for the same functional. I have tested these same psps for diamond silicon, and SiO2-stishovite and the error is typically < 0.2 A^3/unit for the unit cell volumes. Can anyone recommend some modifications to the attached atompaw input files that would help me improve my results for quartz-SiO2? I have also attached an example of the SiO2-quartz input file that i am using for abinit.
Thank you,
Jefferson E. Bates
Postdoctoral Researcher
Temple University
jeb@temple.edu
I'm trying to find PAW pseudopotentials for Si and O that provide an accurate description of the quartz phase of SiO2. I've tried GGA (PBE) psps from numerous repositories (abinit, atompaw, gbrv), but the converged PBE unit cell volumes I obtain are more than 1.0 A^3/unit larger than those reported in the work of Xiao et al PRB 88 184103 (2013) for the same functional. I have tested these same psps for diamond silicon, and SiO2-stishovite and the error is typically < 0.2 A^3/unit for the unit cell volumes. Can anyone recommend some modifications to the attached atompaw input files that would help me improve my results for quartz-SiO2? I have also attached an example of the SiO2-quartz input file that i am using for abinit.
Thank you,
Jefferson E. Bates
Postdoctoral Researcher
Temple University
jeb@temple.edu