Hi QE users,When I introduce the dipole correction for the case of saw-like
potential. I have noticed the total magnetizations is no longer equal or close
to the absolute one, is this wrong or what?
total magnetization = -2.31 Bohr mag/cell absolute
magnetization = 11.23 Bohr mag/cell
input :------------------------------------- &control calculation = 'relax'
restart_mode = 'from_scratch' pseudo_dir = './' outdir = './'
nstep = 100 ,
tefield = .true.
dipfield = .true. prefix ='pwscf' / &system ibrav=0
celldm(1)=7.540006694 nat=40 ntyp=7 ecutwfc = 30 , ecutrho=300
occupations='smearing' degauss=0.02 nspin=2 starting_magnetization(2)
= 1 lda_plus_u = .true. Hubbard_U(2)= 2 Hubbard_J0(2)=0.7 edir = 3
eamp = 0.00 emaxpos = 0.7 eopreg = 0.1 smearing='cold'
/ &electrons !conv_thr = 1e-8, mixing_beta=0.1, electron_maxstep=1000
!startingpot='file' mixing_mode='local-TF'
............
JaretASU
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