! Pwscf input file created with ciftopw.py ! Compound: MoS2Cl3 &control calculation = 'bands' prefix = 'MoS2Cl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6891750643160002 celldm(2) = 0.8514632799558255 celldm(3) = 1.8422142462727777 celldm(4) = 0.4410359889087880 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 185 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01900797 0.51813777 1.0 0.00000000 0.03801593 0.53627554 1.0 0.00000000 0.05702390 0.55441331 1.0 0.00000000 0.07603187 0.57255108 1.0 0.00000000 0.09503984 0.59068886 1.0 0.00000000 0.11404780 0.60882663 1.0 0.00000000 0.13305577 0.62696440 1.0 0.00000000 0.15206374 0.64510217 1.0 0.00000000 0.17107170 0.66323994 1.0 0.00000000 0.19007967 0.68137771 1.0 0.00000000 0.20908764 0.69951548 1.0 0.00000000 0.22809561 0.71765325 1.0 0.00000000 0.24710357 0.73579102 1.0 0.00000000 0.26611154 0.75392879 1.0 0.00000000 0.28511951 0.77206657 1.0 0.00000000 0.30412747 0.79020434 1.0 0.00000000 0.32313544 0.80834211 1.0 0.00000000 0.34214341 0.82647988 1.0 0.00000000 0.36115138 0.84461765 1.0 0.00000000 0.38015934 0.86275542 1.0 0.00000000 0.39916731 0.88089319 1.0 0.00000000 0.41817528 0.89903096 1.0 0.00000000 0.43718324 0.91716873 1.0 0.00000000 0.45619121 0.93530650 1.0 0.00000000 0.47519918 0.95344428 1.0 0.00000000 0.49420715 0.97158205 1.0 0.00000000 0.49420715 0.97158205 1.0 0.00000000 0.49465275 0.93530650 1.0 0.00000000 0.49509835 0.89903096 1.0 0.00000000 0.49554396 0.86275542 1.0 0.00000000 0.49598956 0.82647988 1.0 0.00000000 0.49643517 0.79020434 1.0 0.00000000 0.49688077 0.75392879 1.0 0.00000000 0.49732637 0.71765325 1.0 0.00000000 0.49777198 0.68137771 1.0 0.00000000 0.49821758 0.64510217 1.0 0.00000000 0.49866319 0.60882663 1.0 0.00000000 0.49910879 0.57255108 1.0 0.00000000 0.49955440 0.53627554 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50044560 0.46372446 1.0 0.50000000 0.50089121 0.42744892 1.0 0.50000000 0.50133681 0.39117337 1.0 0.50000000 0.50178242 0.35489783 1.0 0.50000000 0.50222802 0.31862229 1.0 0.50000000 0.50267363 0.28234675 1.0 0.50000000 0.50311923 0.24607121 1.0 0.50000000 0.50356483 0.20979566 1.0 0.50000000 0.50401044 0.17352012 1.0 0.50000000 0.50445604 0.13724458 1.0 0.50000000 0.50490165 0.10096904 1.0 0.50000000 0.50534725 0.06469350 1.0 0.50000000 0.50579285 0.02841795 1.0 0.50000000 0.50579285 0.02841795 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50579285 0.02841795 1.0 0.50000000 0.49420715 0.97158205 1.0 0.50000000 0.47519918 0.95344428 1.0 0.50000000 0.45619121 0.93530650 1.0 0.50000000 0.43718324 0.91716873 1.0 0.50000000 0.41817528 0.89903096 1.0 0.50000000 0.39916731 0.88089319 1.0 0.50000000 0.38015934 0.86275542 1.0 0.50000000 0.36115138 0.84461765 1.0 0.50000000 0.34214341 0.82647988 1.0 0.50000000 0.32313544 0.80834211 1.0 0.50000000 0.30412747 0.79020434 1.0 0.50000000 0.28511951 0.77206657 1.0 0.50000000 0.26611154 0.75392879 1.0 0.50000000 0.24710357 0.73579102 1.0 0.50000000 0.22809561 0.71765325 1.0 0.50000000 0.20908764 0.69951548 1.0 0.50000000 0.19007967 0.68137771 1.0 0.50000000 0.17107170 0.66323994 1.0 0.50000000 0.15206374 0.64510217 1.0 0.50000000 0.13305577 0.62696440 1.0 0.50000000 0.11404780 0.60882663 1.0 0.50000000 0.09503984 0.59068886 1.0 0.50000000 0.07603187 0.57255108 1.0 0.50000000 0.05702390 0.55441331 1.0 0.50000000 0.03801593 0.53627554 1.0 0.50000000 0.01900797 0.51813777 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0