I would like to be clarified on a few things. In the older version of PWSCF there were two things in the output of a magnetic calculation: Total magnetization and absolute magnetization. What is the difference?
I would also like to know how does one gets component projected magnetization. For example: If we have a system AB can PWSCF calculate the magnetization on A and B atoms separately? > In the new intup format for version 1.2.0 the options to be > specified in the &system namelist are: > nspin=2 (that replace lsda=.true.) > starting_magnetization(1)=0.9 this has to be specified for each > atomic type (if not specified it is assumed equal to zero) and defines > the magnetization used for the atomic charges when the first starting > potential is built. > > The value must be between -1 (totaly down magnetized) and +1 (totally > up magnetized). > > If you want to do an AF material (NiO for instance) you must use different > data type for the Ni up and down sites (obviously using the same > pseudopotential) with different values for starting_magnetization. > This is only the initial guess for the potential. There is no garantee that > this > configuration is mantained but it usually does. > > Stefano de Gironcoli > > > Eyvaz Isaev wrote: > > > Dear Raghani, > > > > Unfortunately, I was not in the workshop and I don't > > know what kind of reasons were provided for this. > > Nevertheless, I did a lot of calculations for magnetic > > systems and results were good. > > > > So, you should add the next lines into your input > > file: > > > > lsda=.true., > > starting_magnetization(1)=0.9, > > > > where the index means the magnetization for a given > > sort of atoms. > > > > Regards, > > Eyvaz. > > Theoretical Physics Department > > Moscow State Institute of Steel and Alloys > > > > --- Raghani Pushpa <pushpa at jncasr.ac.in> wrote: > > > > > > Dear all, > > > Can we do the calculations on magnetic systems by > > > using pwscf? I heard in > > > the workshop that pwscf can not handle the magnetic > > > systems but in the > > > code there is the provision for lsda calculations! > > > > > > Thanks, > > > Pushpa > > > -- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
