I have one question regarding this. I am calculating the relaxed structure of a metallic system with fixed total magnetization. Since the magnetization is fixed, I am not supposed to use smearing. On the other hand, it has been suggested in the documentation that the tetrahedra method is not suitable for relaxation. Therefore, do I need to use only 'occupations=fixed'?
Regards, Subhradip > > On Jun 21, 2011, at 19:41 , ar_ma86 at libero.it wrote: > >> I'm new with pw > > definitely so: http://www.quantum-espresso.org/wiki/index.php/Pw_users, > notably the second item. > >> I guess that fixing total magnetization the program fixes the >> occupation numbers of the bands and so it cannot make a >> smearing. But is it correct? > > it is > >> are the two options compatible or not? > > no > > P. > -- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > ************************************************************************ Dr. Subhradip Ghosh Associate Professor Department of Physics Indian Institute of Technology Guwahati,Assam-781039 India E-mail:subhra at iitg.ernet.in Phone: +91 361 2582717(O) +91 361 2584717(R) Fax: +91 361 2582749 (Physics) +91 361 2690762 (General) ************************************************************************
