! Pwscf input file created with ciftopw.py
! Compound: MnSbS2Cl
&control
calculation = 'bands'
prefix = 'MnSbS2Cl'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 7.2110054014251004
celldm(2) = 2.4987552084698237
celldm(3) = 3.2089415341072876
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 20
ntyp = 4
ecutwfc = 80.00000000
ecutrho = 320.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF
Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
300
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