[Wien] LDA+U calculations at with U at selected atoms

2019-12-05 Thread david yang
. Your suggestions and thoughts are much appreciated. Thanks in advance. Regards, David Yang ___ 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

[Wien] Calculation of orbital moment from density matirx

2018-03-14 Thread david yang
Dear Wien2k user, I want to learn how orbital moment is calculated from density matrix. Which are the relevant programs I can look at to educate myself better. Any help in this regard will be really helpful. Thanks and Regards David Yang ___ Wien

[Wien] Query regarding MAE calculations

2018-01-31 Thread david yang
Dear WIEN2k users, I am beginner to WIEN2k in terms of magnetic calculations and in particular I am interested in a accurate calculation of Magnetocrystalline anisotropy for rare earth based systems, and trying to reproduce the published data for SmCo$_5$. In the learning process I have a

[Wien] C-parameter in mbj calculation

2014-09-19 Thread david yang
appreciate. Thanks and Regards David Yang NUS Singapore. ___ 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

[Wien] Using TB-mbj functional in WIEN-2k

2013-08-26 Thread david yang
insight) In WIEN2k 12.1 there is no such executable* *as init_mbj_lapw . So I am not sure how to start my calculation. Any suggestion and small insight in this regards with be highly helpful. Thank you all in advance Regards David yang Ph D student NUS Singapore