They are "starting" values. You can set whatever you want as long as you get right results. However, for faster convergence, you should use educated guesses.
---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Sat, Jun 22, 2013 at 1:47 AM, Peram sreenivasa reddy <peramsreenivas at gmail.com> wrote: > Dear Forum, > I have a doubt regarding the 'starting_magnetization'. I > have X2YZ type magnetic system . My script is shown below.. > > &system > ibrav = 2, > celldm(1) = 12.925725762, > nat = 4, > ntyp = 3, > occupations = 'smearing', > nspin = 2, > starting_magnetization(1)=0.7, > starting_magnetization(2)=0.7, > smearing = 'methfessel-paxton', > ecutwfc = 45, > degauss = 0.02, > ecutrho =450.0, > la2F = .true., > > I have three different type of atoms. For each atom am i have to give the > 'starting_magnetization' option like as shown below.... > > starting_magnetization(1)=0.7, > starting_magnetization(2)=0.7, > starting_magnetization(3)=0.7, > > Please suggest me... > > Thank you in advance... > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum