! Pwscf input file created with ciftopw.py
! Compound: ReTeS
&control
calculation = 'bands'
prefix = 'ReTeS'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 13.4211750887654322
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = 0.5000000000000001
celldm(5) = 0.5000000000000001
celldm(6) = 0.5000000000000001
nat = 12
ntyp = 3
ecutwfc = 54.00000000
ecutrho = 290.00000000
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
Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
219
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0.03125000 -0.00000000 0.03125000 1.0
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0.36397059 0.36397059 0.72794118 1.0
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0.34191176 0.34191176 0.68382353 1.0
0.33088235 0.33088235 0.66176471 1.0
0.31985294 0.31985294 0.63970588 1.0
0.30882353 0.30882353 0.61764706 1.0
0.29779412 0.29779412 0.59558824 1.0
0.28676471 0.28676471 0.57352941 1.0
0.27573529 0.27573529 0.55147059 1.0
0.26470588 0.26470588 0.52941176 1.0
0.25367647 0.25367647 0.50735294 1.0
0.24264706 0.24264706 0.48529412 1.0
0.23161765 0.23161765 0.46323529 1.0
0.22058824 0.22058824 0.44117647 1.0
0.20955882 0.20955882 0.41911765 1.0
0.19852941 0.19852941 0.39705882 1.0
0.18750000 0.18750000 0.37500000 1.0
0.17647059 0.17647059 0.35294118 1.0
0.16544118 0.16544118 0.33088235 1.0
0.15441176 0.15441176 0.30882353 1.0
0.14338235 0.14338235 0.28676471 1.0
0.13235294 0.13235294 0.26470588 1.0
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0.11029412 0.11029412 0.22058824 1.0
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0.08823529 0.08823529 0.17647059 1.0
0.07720588 0.07720588 0.15441176 1.0
0.06617647 0.06617647 0.13235294 1.0
0.05514706 0.05514706 0.11029412 1.0
0.04411765 0.04411765 0.08823529 1.0
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