Well, this only noticed when I introduced a vacuum. Maybe the reason was I run
nspin=2 with calculation='scf'. I will try it with calculation='relax'.
Thank you Stefano.
On Thursday, February 4, 2016 9:50 PM, Stefano de Gironcoli
<[email protected]> wrote:
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!
-JaretASU
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