dear Elham, could you provide the entire input file, please. so, if your system is a metallic compound, may be you should change the smearing tag and increase the degaus values.
Best PhD. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2015-06-07 12:26 GMT-03:00 Elham <[email protected]>: > Dear all > > I have been running spin polarization calculations (ferromagnetic) with QE. > > > > nspin =2 , > > starting_magnetization(1)= 0.0 , > > starting_magnetization(2)= 1.0 , > > starting_magnetization(3)= 0.0 , > > starting_magnetization(4)= 0.0 , > > occupations='smearing', > > smearing='gaussian', > > degauss=0.001, > > > > But the end of calculation I saw the system is anti-ferromagnetic (Based > on this sentence). > > > > “In a simple ferromagnetic material they should be equal (except possibly for > an overall sign) > > In simple anti ferromagnetic (like FeO, NiO) TM is zero and AM is twice the > magnetization of each of the two atoms. “ > > > > Another question about amount of smearing contrib. (-TS) is must be zero? > > > > ! total energy = -854.15700871 Ry > > Harris-Foulkes estimate = -854.15700870 Ry > > estimated scf accuracy < 0.00000006 Ry > > > > The total energy is the sum of the following terms: > > > > one-electron contribution = -6789.74368960 Ry > > hartree contribution = 3441.81956694 Ry > > xc contribution = -258.58351489 Ry > > ewald contribution = 2752.35067726 Ry > > smearing contrib. (-TS) = -0.00004842 Ry > > > > total magnetization = 0.00 Bohr mag/cell > > absolute magnetization = 1.44 Bohr mag/cell > > > > Thanks a lot > > > Best Regards > > > Elham Ashuri > > Ph.D. student of Physical Chemistry > > Institute for Advanced Studies in Basic Sciences (IASBS) > > Gavazang Road,Zanjan 45195-1159 > > IRAN > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------###
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