! Pwscf input file created with pymatgen.py
! Compound: KMnTe2
&control
calculation = 'bands'
prefix = 'KMnTe2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 15.3224188411469928
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.8452400178703405
celldm(5) = -0.8452400178703405
celldm(6) = 0.6904800357406810
nat = 4
ntyp = 3
ecutwfc = 57.00000000
ecutrho = 803.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-08
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
Mn 54.9380 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te_MT_PBE.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
306
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