! Pwscf input file created with pymatgen.py
! Compound: Al2ZnSe4
&control
calculation = 'bands'
prefix = 'Al2ZnSe4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 12.7835214310543126
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000002
celldm(4) = -0.6622337505114799
celldm(5) = -0.6622337505114799
celldm(6) = 0.3244675010229599
nat = 7
ntyp = 3
ecutwfc = 45.00000000
ecutrho = 276.00000000
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
Se 78.9600 Se_MT_PBE.UPF
Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
279
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