`Convergence, in particular at surfaces and with localized states at EF,`

`can be difficult.`

`In particular, the default TETRA method might give problems due to the`

`missing 3rd dimension and TEMP/TEMPS with some broadening (try as small`

`as possible (0.002) first, but eventually you need to increase it a little.`

`Also a too crude k-mesh can give problems and eventually you need to`

`increase it. In any case, for a magnetocrystalline anisotropy usually`

`huge k-meshes are necessary and careful testing is necessary, otherwise`

`you get meaningless numbers.`

Am 12.02.2016 um 13:17 schrieb Islam, Md F:

Dear Wien2k users,I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling. I set the energy and charge convergence to 0.00001 and 0.001, respectively. The calculation is well converged if magnetization is in-plane but for out of plane magnetization it is not converging. While charge satisfies convergence criterion very well, the energy keeps oscillating near the 3rd/4th decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing seems to be working for about 2 months. For larger mixing, job crashes with QTL-B error. I would appreciate if you can give me some suggestion to resolve the problem. I am also wondering if anyone has done any anisotropy calculation with both self-consistent and non self-consistent methods and whether they give the same anisotropy energy. Thanks, Fhokrul _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html