[Wien] simple question about scf convergence of hematite supercell

In addition to what Laurence wrote: look whether your electronic structure is metallic or insulating. If it is metallic (I guess it is) use LDA+U with nsic=1, convergency will be faster. For values of U, J look in literature, there are some papers on Fe2O3 with LDA+U. Pavel

[Wien] simple question about scf convergence of hematite supercell

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[Wien] QTL after parallel SCF

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[Wien] QTL after parallel SCF

hi, lapw2 in qtl mode run as a single program, therefore it needs vectores stored locally. You can set SCRATCH in your terminal to ./ and rerun lapw1, or just cp the vectores from remote nodes to local node. The just run lapw2 -qtl Look at the uplapw2.def not upqtl.def regards Robert

[Wien] Spin-polarized and spin-orbit

hi, It is probably ok for Co. Results may be sensitive to Emax fro in1. GGA should be better then LDA, it depends on what you are looking at. There are many versions of GGA. regards Robert > Do you think that running x lapwso -band -up only once, and only during > bandstructure calculation is

[Wien] TPSS-H-Fock-alpha

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[Wien] simple question about scf convergence of hematite supercell

The answer to this is that you have to think about the physics of your problem, and setup a calculation which is representative of this. If you pose the physics very badly in general you will get nowhere; the iterations may not coverge, the forces will be inconsistent and the results rubbish. Key t