4
$\begingroup$

We try to calculate bandstructure of single layer RuClBr reported in fig.4 of 'https://pubs.rsc.org/en/content/articlelanding/2016/pq/d3nr00346a/unauth'. But our obtained bandstructure is not similar to it.

Are there any mistake in my code?

 &control

    calculation='scf'
    restart_mode='from_scratch',
    prefix='mx',
    pseudo_dir = '/home/taha2/research/RuClBr/psudo',
    outdir='./mx/'
 /
 &system

        ibrav=4,
        celldm(1)=6.678132615
        celldm(3)=8,
    ntyp=3,
    nat=3,
    ecutwfc=70,
    ecutrho = 280,
    occupations='smearing',
    smearing = 'gaussian',
    degauss  = 0.01,

    lambda = 0.2,
    noncolin=.true.,
    lspinorb=.true.,
     starting_magnetization(1)=0.2,
    angle1(1)=0,
    angle2(1)=0  
    
 /
 &electrons

    electron_maxstep = 500
    conv_thr =  1.0d-6
    mixing_beta = 0.7
 /
&IONS

/
&CELL

    cell_dynamics = 'bfgs',
    cell_dofree = '2Dxy'
/
ATOMIC_SPECIES

Ru 101.07 Ru.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Cl 35.453 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
Br 79.904 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Ru       0.000000000  -0.000000000  -0.005542880
Cl       1.766957672   1.020146596   1.817001923
Br       1.766957672   1.020146596  -1.274678522
K_POINTS AUTOMATIC
14 14 1 0 0 0
$\endgroup$
1
  • $\begingroup$ Please use a code block for your QE input file. $\endgroup$ Apr 2 at 14:23

0

You must log in to answer this question.