[Pw_forum] Problem with the Band Structure Calculation

[潘登]

The structure in paper have the sysmmetry of the space group
I4/mmm(139) with Ba 2a(0 0 0) Ni 4d (0.5 0 0.25) As (0 0 0.3476).
and my input are:


 &control
    calculation = 'scf'
    restart_mode='from_scratch'
    prefix='BaNiAs',
    pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
    outdir='/disk2/xgwan/tmp/'
 /
 &system
    ibrav=6,
    celldm(1)=7.7702,
    celldm(3)=2.806,
    nat=10,
    ntyp=3,
    ecutwfc = 40.0,
    ecutrho = 400.0,
    occupations= 'tetrahedra'
 /
 &electrons
    diagonalization = 'cg'
    mixing_beta = 0.7
    conv_thr =  1.0d-6
 /
ATOMIC_SPECIES
 Ba 137.327 Ba.pbe-nsp-van.UPF
 Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
 As 74.9216 As.pbe-n-van.UPF
ATOMIC_POSITIONS crystal
 Ba 0.0000 0.0000  0.0000
 Ba 0.5000 0.5000  0.5000
 Ni 0.0       0.5        0.25
 Ni 0.5       0.0        0.75
 Ni 0.5       0.0        0.25
 Ni 0.0       0.5        0.75
 As 0.0000 0.0000  0.3476
 As 0.0000 0.0000  0.6524
 As 0.5000 0.5000  0.8476
 As 0.5000 0.5000  0.1524
K_POINTS {automatic}
 8 8 8 0 0 0


Could you tell the structure I inputed are the same of that is in the
paper.I compare with XCryden to Wien2k input of this structure,it
seems the same.