Dear Hardev Singh You only need to give a starting value to the Cr atom, in order to break the spin symmetry. You may also assign a tot_magnetization value, e.g., if you want to test different configurations of the magnetic Cr center, but it is not necessary, and should be done only after a first optimization of the system with the unconstrained magnetization.
> smearing = 'gaussian' , It ensures a better scf convergence. Use 'mv' or 'mp' only after optimization (and only if your system is a metallic one). HTH Giuseppe On Wednesday, April 08, 2015 12:25:41 PM Hardev Singh wrote: > Dear QE users > > let us suppose that I doped GaP with Cr atom using 2*2*2 supercell, how we > will write the starting_magnetization/total_magnetization ? Is it write one > time or for all atoms Ga, P and Cr like that > starting_magnetization (1)= 0.6 for Ga > starting_magnetization (2)= 0.6 for P > starting_magnetization (3)= 0.6 for Cr > > please correct the following segment: > > &SYSTEM > ibrav = 2, > celldm(1) = 10.41 , > nat = 64, > ntyp = 3, > ecutwfc = 40 , > ecutrho = 400 , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'methfessel-paxton' , > nspin = 2, > starting_magnetization(1) = 0.6, ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
