[Pw_forum] FM relaxed to AFM!
Jaret Qi
jaretqi at yahoo.com
Fri Feb 5 01:23:31 CET 2016
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!
-JaretASU
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