! Pwscf input file created with ciftopw.py
! Compound: Al2PbS4
&control
calculation = 'bands'
prefix = 'Al2PbS4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.1881794924978291
celldm(2) = 1.0000000000000002
celldm(3) = 1.7397091009982095
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = -0.4782380666172250
nat = 14
ntyp = 3
ecutwfc = 47.00000000
ecutrho = 212.00000000
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
Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
280
0.00000000 0.00000000 0.00000000 1.0
0.00939557 0.00939557 0.00000000 1.0
0.01879114 0.01879114 0.00000000 1.0
0.02818671 0.02818671 0.00000000 1.0
0.03758228 0.03758228 0.00000000 1.0
0.04697785 0.04697785 0.00000000 1.0
0.05637342 0.05637342 0.00000000 1.0
0.06576899 0.06576899 0.00000000 1.0
0.07516456 0.07516456 0.00000000 1.0
0.08456013 0.08456013 0.00000000 1.0
0.09395570 0.09395570 0.00000000 1.0
0.10335127 0.10335127 0.00000000 1.0
0.11274684 0.11274684 0.00000000 1.0
0.12214241 0.12214241 0.00000000 1.0
0.13153798 0.13153798 0.00000000 1.0
0.14093355 0.14093355 0.00000000 1.0
0.15032912 0.15032912 0.00000000 1.0
0.15972469 0.15972469 0.00000000 1.0
0.16912026 0.16912026 0.00000000 1.0
0.17851583 0.17851583 0.00000000 1.0
0.18791140 0.18791140 0.00000000 1.0
0.19730697 0.19730697 0.00000000 1.0
0.20670253 0.20670253 0.00000000 1.0
0.21609810 0.21609810 0.00000000 1.0
0.22549367 0.22549367 0.00000000 1.0
0.23488924 0.23488924 0.00000000 1.0
0.24428481 0.24428481 0.00000000 1.0
0.25368038 0.25368038 0.00000000 1.0
0.26307595 0.26307595 0.00000000 1.0
0.27247152 0.27247152 0.00000000 1.0
0.28186709 0.28186709 0.00000000 1.0
0.29126266 0.29126266 0.00000000 1.0
0.30065823 0.30065823 0.00000000 1.0
0.31005380 0.31005380 0.00000000 1.0
0.31944937 0.31944937 0.00000000 1.0
0.32884494 0.32884494 0.00000000 1.0
0.33824051 0.33824051 0.00000000 1.0
0.33824051 0.33824051 0.00000000 1.0
0.31944937 0.34722715 0.00000000 1.0
0.30065823 0.35621379 0.00000000 1.0
0.28186709 0.36520043 0.00000000 1.0
0.26307595 0.37418706 0.00000000 1.0
0.24428481 0.38317370 0.00000000 1.0
0.22549367 0.39216034 0.00000000 1.0
0.20670253 0.40114698 0.00000000 1.0
0.18791140 0.41013362 0.00000000 1.0
0.16912026 0.41912026 0.00000000 1.0
0.15032912 0.42810689 0.00000000 1.0
0.13153798 0.43709353 0.00000000 1.0
0.11274684 0.44608017 0.00000000 1.0
0.09395570 0.45506681 0.00000000 1.0
0.07516456 0.46405345 0.00000000 1.0
0.05637342 0.47304009 0.00000000 1.0
0.03758228 0.48202672 0.00000000 1.0
0.01879114 0.49101336 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.03125000 1.0
0.00000000 0.50000000 0.06250000 1.0
0.00000000 0.50000000 0.09375000 1.0
0.00000000 0.50000000 0.12500000 1.0
0.00000000 0.50000000 0.15625000 1.0
0.00000000 0.50000000 0.18750000 1.0
0.00000000 0.50000000 0.21875000 1.0
0.00000000 0.50000000 0.25000000 1.0
0.00000000 0.50000000 0.28125000 1.0
0.00000000 0.50000000 0.31250000 1.0
0.00000000 0.50000000 0.34375000 1.0
0.00000000 0.50000000 0.37500000 1.0
0.00000000 0.50000000 0.40625000 1.0
0.00000000 0.50000000 0.43750000 1.0
0.00000000 0.50000000 0.46875000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.01879114 0.49101336 0.50000000 1.0
0.03758228 0.48202672 0.50000000 1.0
0.05637342 0.47304009 0.50000000 1.0
0.07516456 0.46405345 0.50000000 1.0
0.09395570 0.45506681 0.50000000 1.0
0.11274684 0.44608017 0.50000000 1.0
0.13153798 0.43709353 0.50000000 1.0
0.15032912 0.42810689 0.50000000 1.0
0.16912026 0.41912026 0.50000000 1.0
0.18791140 0.41013362 0.50000000 1.0
0.20670253 0.40114698 0.50000000 1.0
0.22549367 0.39216034 0.50000000 1.0
0.24428481 0.38317370 0.50000000 1.0
0.26307595 0.37418706 0.50000000 1.0
0.28186709 0.36520043 0.50000000 1.0
0.30065823 0.35621379 0.50000000 1.0
0.31944937 0.34722715 0.50000000 1.0
0.33824051 0.33824051 0.50000000 1.0
0.33824051 0.33824051 0.50000000 1.0
0.32884494 0.32884494 0.50000000 1.0
0.31944937 0.31944937 0.50000000 1.0
0.31005380 0.31005380 0.50000000 1.0
0.30065823 0.30065823 0.50000000 1.0
0.29126266 0.29126266 0.50000000 1.0
0.28186709 0.28186709 0.50000000 1.0
0.27247152 0.27247152 0.50000000 1.0
0.26307595 0.26307595 0.50000000 1.0
0.25368038 0.25368038 0.50000000 1.0
0.24428481 0.24428481 0.50000000 1.0
0.23488924 0.23488924 0.50000000 1.0
0.22549367 0.22549367 0.50000000 1.0
0.21609810 0.21609810 0.50000000 1.0
0.20670253 0.20670253 0.50000000 1.0
0.19730697 0.19730697 0.50000000 1.0
0.18791140 0.18791140 0.50000000 1.0
0.17851583 0.17851583 0.50000000 1.0
0.16912026 0.16912026 0.50000000 1.0
0.15972469 0.15972469 0.50000000 1.0
0.15032912 0.15032912 0.50000000 1.0
0.14093355 0.14093355 0.50000000 1.0
0.13153798 0.13153798 0.50000000 1.0
0.12214241 0.12214241 0.50000000 1.0
0.11274684 0.11274684 0.50000000 1.0
0.10335127 0.10335127 0.50000000 1.0
0.09395570 0.09395570 0.50000000 1.0
0.08456013 0.08456013 0.50000000 1.0
0.07516456 0.07516456 0.50000000 1.0
0.06576899 0.06576899 0.50000000 1.0
0.05637342 0.05637342 0.50000000 1.0
0.04697785 0.04697785 0.50000000 1.0
0.03758228 0.03758228 0.50000000 1.0
0.02818671 0.02818671 0.50000000 1.0
0.01879114 0.01879114 0.50000000 1.0
0.00939557 0.00939557 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
-0.00000000 0.00000000 0.50000000 1.0
-0.00000000 -0.00000000 0.46875000 1.0
-0.00000000 0.00000000 0.43750000 1.0
-0.00000000 0.00000000 0.40625000 1.0
-0.00000000 0.00000000 0.37500000 1.0
-0.00000000 0.00000000 0.34375000 1.0
-0.00000000 0.00000000 0.31250000 1.0
-0.00000000 0.00000000 0.28125000 1.0
-0.00000000 0.00000000 0.25000000 1.0
-0.00000000 0.00000000 0.21875000 1.0
-0.00000000 0.00000000 0.18750000 1.0
-0.00000000 0.00000000 0.15625000 1.0
0.00000000 -0.00000000 0.12500000 1.0
-0.00000000 -0.00000000 0.09375000 1.0
-0.00000000 -0.00000000 0.06250000 1.0
-0.00000000 0.00000000 0.03125000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
-0.01612903 0.01612903 0.00000000 1.0
-0.03225806 0.03225806 0.00000000 1.0
-0.04838710 0.04838710 0.00000000 1.0
-0.06451613 0.06451613 0.00000000 1.0
-0.08064516 0.08064516 0.00000000 1.0
-0.09677419 0.09677419 0.00000000 1.0
-0.11290323 0.11290323 0.00000000 1.0
-0.12903226 0.12903226 0.00000000 1.0
-0.14516129 0.14516129 0.00000000 1.0
-0.16129032 0.16129032 0.00000000 1.0
-0.17741935 0.17741935 0.00000000 1.0
-0.19354839 0.19354839 0.00000000 1.0
-0.20967742 0.20967742 0.00000000 1.0
-0.22580645 0.22580645 0.00000000 1.0
-0.24193548 0.24193548 0.00000000 1.0
-0.25806452 0.25806452 0.00000000 1.0
-0.27419355 0.27419355 0.00000000 1.0
-0.29032258 0.29032258 0.00000000 1.0
-0.30645161 0.30645161 0.00000000 1.0
-0.32258065 0.32258065 0.00000000 1.0
-0.33870968 0.33870968 0.00000000 1.0
-0.35483871 0.35483871 0.00000000 1.0
-0.37096774 0.37096774 0.00000000 1.0
-0.38709677 0.38709677 0.00000000 1.0
-0.40322581 0.40322581 0.00000000 1.0
-0.41935484 0.41935484 0.00000000 1.0
-0.43548387 0.43548387 0.00000000 1.0
-0.45161290 0.45161290 0.00000000 1.0
-0.46774194 0.46774194 0.00000000 1.0
-0.48387097 0.48387097 0.00000000 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.49048474 0.50951526 0.00000000 1.0
-0.48096947 0.51903053 0.00000000 1.0
-0.47145421 0.52854579 0.00000000 1.0
-0.46193894 0.53806106 0.00000000 1.0
-0.45242368 0.54757632 0.00000000 1.0
-0.44290842 0.55709158 0.00000000 1.0
-0.43339315 0.56660685 0.00000000 1.0
-0.42387789 0.57612211 0.00000000 1.0
-0.41436262 0.58563738 0.00000000 1.0
-0.40484736 0.59515264 0.00000000 1.0
-0.39533210 0.60466790 0.00000000 1.0
-0.38581683 0.61418317 0.00000000 1.0
-0.37630157 0.62369843 0.00000000 1.0
-0.36678630 0.63321370 0.00000000 1.0
-0.35727104 0.64272896 0.00000000 1.0
-0.34775578 0.65224422 0.00000000 1.0
-0.33824051 0.66175949 0.00000000 1.0
-0.33824051 0.66175949 0.00000000 1.0
-0.33824051 0.66175949 0.03125000 1.0
-0.33824051 0.66175949 0.06250000 1.0
-0.33824051 0.66175949 0.09375000 1.0
-0.33824051 0.66175949 0.12500000 1.0
-0.33824051 0.66175949 0.15625000 1.0
-0.33824051 0.66175949 0.18750000 1.0
-0.33824051 0.66175949 0.21875000 1.0
-0.33824051 0.66175949 0.25000000 1.0
-0.33824051 0.66175949 0.28125000 1.0
-0.33824051 0.66175949 0.31250000 1.0
-0.33824051 0.66175949 0.34375000 1.0
-0.33824051 0.66175949 0.37500000 1.0
-0.33824051 0.66175949 0.40625000 1.0
-0.33824051 0.66175949 0.43750000 1.0
-0.33824051 0.66175949 0.46875000 1.0
-0.33824051 0.66175949 0.50000000 1.0
-0.33824051 0.66175949 0.50000000 1.0
-0.34775578 0.65224422 0.50000000 1.0
-0.35727104 0.64272896 0.50000000 1.0
-0.36678630 0.63321370 0.50000000 1.0
-0.37630157 0.62369843 0.50000000 1.0
-0.38581683 0.61418317 0.50000000 1.0
-0.39533210 0.60466790 0.50000000 1.0
-0.40484736 0.59515264 0.50000000 1.0
-0.41436262 0.58563738 0.50000000 1.0
-0.42387789 0.57612211 0.50000000 1.0
-0.43339315 0.56660685 0.50000000 1.0
-0.44290842 0.55709158 0.50000000 1.0
-0.45242368 0.54757632 0.50000000 1.0
-0.46193894 0.53806106 0.50000000 1.0
-0.47145421 0.52854579 0.50000000 1.0
-0.48096947 0.51903053 0.50000000 1.0
-0.49048474 0.50951526 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0
-0.50000000 0.50000000 0.46875000 1.0
-0.50000000 0.50000000 0.43750000 1.0
-0.50000000 0.50000000 0.40625000 1.0
-0.50000000 0.50000000 0.37500000 1.0
-0.50000000 0.50000000 0.34375000 1.0
-0.50000000 0.50000000 0.31250000 1.0
-0.50000000 0.50000000 0.28125000 1.0
-0.50000000 0.50000000 0.25000000 1.0
-0.50000000 0.50000000 0.21875000 1.0
-0.50000000 0.50000000 0.18750000 1.0
-0.50000000 0.50000000 0.15625000 1.0
-0.50000000 0.50000000 0.12500000 1.0
-0.50000000 0.50000000 0.09375000 1.0
-0.50000000 0.50000000 0.06250000 1.0
-0.50000000 0.50000000 0.03125000 1.0
-0.50000000 0.50000000 0.00000000 1.0
-0.00000000 0.00000000 0.50000000 1.0
-0.01612903 0.01612903 0.50000000 1.0
-0.03225806 0.03225806 0.50000000 1.0
-0.04838710 0.04838710 0.50000000 1.0
-0.06451613 0.06451613 0.50000000 1.0
-0.08064516 0.08064516 0.50000000 1.0
-0.09677419 0.09677419 0.50000000 1.0
-0.11290323 0.11290323 0.50000000 1.0
-0.12903226 0.12903226 0.50000000 1.0
-0.14516129 0.14516129 0.50000000 1.0
-0.16129032 0.16129032 0.50000000 1.0
-0.17741935 0.17741935 0.50000000 1.0
-0.19354839 0.19354839 0.50000000 1.0
-0.20967742 0.20967742 0.50000000 1.0
-0.22580645 0.22580645 0.50000000 1.0
-0.24193548 0.24193548 0.50000000 1.0
-0.25806452 0.25806452 0.50000000 1.0
-0.27419355 0.27419355 0.50000000 1.0
-0.29032258 0.29032258 0.50000000 1.0
-0.30645161 0.30645161 0.50000000 1.0
-0.32258065 0.32258065 0.50000000 1.0
-0.33870968 0.33870968 0.50000000 1.0
-0.35483871 0.35483871 0.50000000 1.0
-0.37096774 0.37096774 0.50000000 1.0
-0.38709677 0.38709677 0.50000000 1.0
-0.40322581 0.40322581 0.50000000 1.0
-0.41935484 0.41935484 0.50000000 1.0
-0.43548387 0.43548387 0.50000000 1.0
-0.45161290 0.45161290 0.50000000 1.0
-0.46774194 0.46774194 0.50000000 1.0
-0.48387097 0.48387097 0.50000000 1.0
-0.50000000 0.50000000 0.50000000 1.0