Please provide the input files for the supercell and the 2-atom unit cell. My guess is that by building your supercell you may not have follow the same symmetry for 2-atom unit cell, if so then you will compensate differente the total magnetic moment to a different value. QE seems to assign the same pseudo potential for atoms in their simmetric position, if I'm not wrong. So you may have a longer calculation by using supercell, but it should "assign" equivalently each atom. Unfortunately I have not come across the QE code yet, but for my experience, it looks something like this, possibly.
Best Regards. On 7 August 2017 at 12:13, Raji Abdulrafiu <[email protected]> wrote: > > Dear Colleagues, > > Kindly help me to clarify the following: I was dealing with a system which > in its ground pristine state should have a magnetic moment of zero. When I > performed both scf and relax calculations of a simple 2-atom unit cell of > the system, the total/absolute magnetic moments was indeed zero. However, > on performing supercell scf/relax calculations (consisting of 128 atoms) > for the same system, with the same pseudopotentials, while keeping all the > calculation parameters used for 2-atom unit cell constant for the supercell > (except for the k-points), the total (absolute) magnetization) are now > ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be > zero, as obtained for the 2-atom cell. Could you please help to clarify > this, perhaps, I am missing something? > > Thank you very much for your kind attention. > > AT Raji. > > *please note that I sent the same request earlier but got no response up > till now. > > > -- > > --------- > > > > *Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate > Studies (SIRCGS), University of South Africa (UNISA),* > > *Mucklenuek,* > > > > > *Pretoria 0003,South Africa.------------* > > > > -- > > --------- > > > > *Abdulrafiu Tunde RAJI, PhD (Physics)School of Interdisciplinary Research > and Graduate Studies (SIRCGS), University of South Africa (UNISA),* > > *Mucklenuek,* > > > > > > *Pretoria 0003,South Africa.Tel: +27-12-429-4201------------* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Ricardo Afonso Student of Magnetism and Superconductivity Group Federal University of Sao Carlos
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
