! Pwscf input file created with ciftopw.py
! Compound: HgPSe3
&control
calculation = 'bands'
prefix = 'HgPSe3'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 12.5072453588237824
celldm(2) = 1.0000000000000000
celldm(3) = 2.0608744572021442
celldm(4) = 0.0779015529675243
celldm(5) = 0.0779015529675243
celldm(6) = -0.5147790673253404
nat = 20
ntyp = 3
ecutwfc = 43.00000000
ecutrho = 416.00000000
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
Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
246
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