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
PAW potentials for quartz SiO2
PAW potentials for quartz SiO2
- Attachments
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o-gga-atompaw.in- atompaw input for O (from < 2013 atompaw dataset)
- (144 Bytes) Downloaded 381 times
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- si-gga-atompaw.in
- atompaw input for Si (from < 2013 atompaw dataset)
- (135 Bytes) Downloaded 373 times
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- sio2-q.in
- ABINIT input file for quartz SiO2
- (4.95 KiB) Downloaded 417 times
Re: PAW potentials for quartz SiO2
please try PAW sets from the new JTH set you can find at http://www.abinit.org/downloads/PAW2
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com