lapwdm needs the occupation numbers in the *weigh* files and without looking into the code I'm not sure if they are produced by lapw2 with option ROOT.
My advise: use TETRA or TEMP. Rolando Larico Mamani schrieb: > Dear Prof. Blaha, > > Thank you very much for your help. > I still have a doubt about it earlier. > Professor Blaha, when using LDA+U approximation, the results of the my > calculations for semiconductors materials are different if I use TETRA or > ROOT. > Which one is correct? > > Calculations with LDA+U approximation, the "ORB" using the density matrix of > the > LAPWDM. > The subroutines that generate the density matrix are related directly to TETRA > in the LAPW2? > If they are related. How the they are related? > > Thank you, > > Rolando. > > _______________________________________________ > Rolando Larico Mamani > Departamento de F?sica dos Materiais e Mec?nica > Instituto de F?sica, Universidade de S?o Paulo > Cidade Universit?ria CEP 05508-090 > Caixa Postal 66318 > S?o Paulo, SP, Brasil > e-mail: rlarico at if.usp.br > > > Citando Peter Blaha <pblaha at theochem.tuwien.ac.at>: > >> I have not used ROOT for several years! >> >> Use TETRA or TEMP. The choice between them is sometimes a matter of taste. >> >> Personally I prefer TETRA (since in principle it gives the correct >> occupation at T=0. >> However, it may require more k-points, .... >> >> TEMP definitely helps scf-convergence (the larger the broadening, >> e.g. > 0.020, the more it helps), but it may be dangerous since too >> large broadening leads to a "wrong" occupation and in magnetic systems >> the magnetic moment can be too small (or even vanish). Thus try to keep >> the broadening as small as possible (well below 0.010 ) and test it for >> your case and k-mesh. >> >> Rolando Larico Mamani schrieb: >>> Dear Prof. Blaha and Wien-users, >>> >>> I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in >>> this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT. >>> So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in >>> case.in2c? >>> Best regards, > > ---------------------------------------------------------------- > This message was sent using IFUSP Webmail - USP/Sao Paulo/Brazil. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
