Starting_magnetization defines the initial magnetic configuration of your calculation but does not constrain the nature of the scf solution. Apparently your system likes more to be AFM
stefano (sent from my phone) > On 05 Feb 2016, at 01:23, Jaret Qi <[email protected]> wrote: > > Dear QE users, > I run a ferromagnetic input where I used starting_magnetization(i)=1. But > when I get the magnetization for all i type atoms, one of the atoms give a > negative magnetic moment which means I got an antiferromagnetic system. This > is totally confusing since I run the system as a ferromagnetic not > antiferromagnetic. > Any help? > part of the input: > / > &system > ibrav=0 > celldm(1)=7.540006694 > nat=55 > ntyp=7 > ecutwfc = 30 , > ecutrho=300 > occupations='smearing' > degauss=0.02 > nspin=2 > starting_magnetization(3) = 1 > lda_plus_u = .true. > Hubbard_U(3)= 2 > Hubbard_J0(3)=0.7 > / > &electrons > mixing_beta=0.3, > electron_maxstep=500 > / > ATOMIC_SPECIES > Sr 87.62 Sr.pbe-nsp-van.UPF > La 138.90547 La.pbe-nsp-van.UPF > Mn 54.938050 Mn.pbe-sp-van.UPF > O 15.999400 O.pbe-n-rrkjus_psl.0.1.UPF > Ti 47.867 Ti.pbe-sp-van_ak.UPF > Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF > Zr 91.224 Zr.pbe-nsp-van.UPF > > -------------------------------------------------------------------------------------- > Thank you in advance! > -Jaret > ASU > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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