[Pw_forum] How to test pseudo potential for non-metallic element?
Thanks for your advices and I will try it later. Happy New Year! >You can just combine them with other known to work pseudopotentials and check a variety of compounds, e.g. H2O/H2S molecules/cluster, metal/semiconductor oxides. >Cheers, > axel. >Dear Wu, >To check the transferability it's good to try different electronic environments. The ld1 tests are the first thing to do. If they look ok, then try very different structures, including at least a bulk and the dimer, and compare with the literature. This will give you an idea about how transferable the pseudo is. Of course you can try molecules as well if you know what result to expect. >Happy new year! >Giovani Faccin Wu Feng, Chemistry and Molecular Engineering, Peking University
[Pw_forum] How to test pseudo potential for non-metallic element?
Dear everyone, I tried to create pseudo potential for O and S ( for some uncommon functional ) for later oxides calculation. Before used in the final model, it should be checked. However, for a metallic element, it is easy to create a model with its stable elementary substance and optimized to see its lattice constant as first step verification. However for an element exists as molecule, is it a good method to test the molecule case? Is it enough to use ld1.x test only as first step verification? Thanks. Wu Feng, Chemistry and Molecular Engineering, Peking University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111231/3f531769/attachment.htm
[Pw_forum] How to test pseudo potential for non-metallic element?
Dear Wu, To check the transferability it's good to try different electronic environments. The ld1 tests are the first thing to do. If they look ok, then try very different structures, including at least a bulk and the dimer, and compare with the literature. This will give you an idea about how transferable the pseudo is. Of course you can try molecules as well if you know what result to expect. Happy new year! Giovani Faccin UFMS / Brazil Em 30/12/2011 13:18, "WF" escreveu: > Dear everyone, > > I tried to create pseudo potential for O and S ( for some > uncommon functional ) for later oxides calculation. Before used in the > final model, it should be checked. However, for a metallic element, it is > easy to create a model with its stable elementary substance and optimized > to see its lattice constant as first step verification. However for an > element exists as molecule, is it a good method to test the molecule case? > Is it enough to use ld1.x test only as first step verification? Thanks.*** > * > > ** ** > > > > Wu Feng, > > Chemistry and Molecular Engineering, Peking University > > > > ** ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111230/422a0927/attachment.htm
[Pw_forum] How to test pseudo potential for non-metallic element?
On Fri, Dec 30, 2011 at 11:18 AM, WF wrote: > Dear everyone, > > I tried to create pseudo potential for O and S ( for some uncommon > functional ) for later oxides calculation. Before used in the final model, > it should be checked. However, for a metallic element, it is easy to create > a model with its stable elementary substance and optimized to see its > lattice constant as first step verification. However for an element exists > as molecule, is it a good method to test the molecule case? Is it enough to > use ld1.x test only as first step verification? Thanks. you can just combine them with other known to work pseudopotentials and check a variety of compounds, e.g. H2O/H2S molecules/cluster, metal/semiconductor oxides. cheers, axel. > > > > > > Wu Feng, > > Chemistry and Molecular Engineering, Peking University > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
