! Pwscf input file created with ciftopw.py ! Compound: Fe2AgS3 &control calculation = 'bands' prefix = 'Fe2AgS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1934569440224987 celldm(2) = 1.0368384347152269 celldm(3) = 2.0513894791710396 celldm(4) = 0.5017787643482591 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 192 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 0.02078229 0.52063206 1.0 0.00000000 0.04156458 0.54126413 1.0 0.00000000 0.06234687 0.56189619 1.0 0.00000000 0.08312915 0.58252826 1.0 0.00000000 0.10391144 0.60316032 1.0 0.00000000 0.12469373 0.62379239 1.0 0.00000000 0.14547602 0.64442445 1.0 0.00000000 0.16625831 0.66505651 1.0 0.00000000 0.18704060 0.68568858 1.0 0.00000000 0.20782288 0.70632064 1.0 0.00000000 0.22860517 0.72695271 1.0 0.00000000 0.24938746 0.74758477 1.0 0.00000000 0.27016975 0.76821684 1.0 0.00000000 0.29095204 0.78884890 1.0 0.00000000 0.31173433 0.80948096 1.0 0.00000000 0.33251662 0.83011303 1.0 0.00000000 0.35329890 0.85074509 1.0 0.00000000 0.37408119 0.87137716 1.0 0.00000000 0.39486348 0.89200922 1.0 0.00000000 0.41564577 0.91264129 1.0 0.00000000 0.43642806 0.93327335 1.0 0.00000000 0.45721035 0.95390541 1.0 0.00000000 0.47799263 0.97453748 1.0 0.00000000 0.49877492 0.99516954 1.0 0.00000000 0.49877492 0.99516954 1.0 0.00000000 0.49886243 0.95980029 1.0 0.00000000 0.49894993 0.92443104 1.0 0.00000000 0.49903744 0.88906178 1.0 0.00000000 0.49912494 0.85369253 1.0 0.00000000 0.49921245 0.81832328 1.0 0.00000000 0.49929996 0.78295402 1.0 0.00000000 0.49938746 0.74758477 1.0 0.00000000 0.49947497 0.71221552 1.0 0.00000000 0.49956247 0.67684627 1.0 0.00000000 0.49964998 0.64147701 1.0 0.00000000 0.49973748 0.60610776 1.0 0.00000000 0.49982499 0.57073851 1.0 0.00000000 0.49991249 0.53536925 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.48000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50008751 0.46463075 1.0 0.50000000 0.50017501 0.42926149 1.0 0.50000000 0.50026252 0.39389224 1.0 0.50000000 0.50035002 0.35852299 1.0 0.50000000 0.50043753 0.32315373 1.0 0.50000000 0.50052503 0.28778448 1.0 0.50000000 0.50061254 0.25241523 1.0 0.50000000 0.50070004 0.21704598 1.0 0.50000000 0.50078755 0.18167672 1.0 0.50000000 0.50087506 0.14630747 1.0 0.50000000 0.50096256 0.11093822 1.0 0.50000000 0.50105007 0.07556896 1.0 0.50000000 0.50113757 0.04019971 1.0 0.50000000 0.50122508 0.00483046 1.0 0.50000000 0.50122508 0.00483046 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50122508 0.00483046 1.0 0.50000000 0.49877492 0.99516954 1.0 0.50000000 0.47799263 0.97453748 1.0 0.50000000 0.45721035 0.95390541 1.0 0.50000000 0.43642806 0.93327335 1.0 0.50000000 0.41564577 0.91264129 1.0 0.50000000 0.39486348 0.89200922 1.0 0.50000000 0.37408119 0.87137716 1.0 0.50000000 0.35329890 0.85074509 1.0 0.50000000 0.33251662 0.83011303 1.0 0.50000000 0.31173433 0.80948096 1.0 0.50000000 0.29095204 0.78884890 1.0 0.50000000 0.27016975 0.76821684 1.0 0.50000000 0.24938746 0.74758477 1.0 0.50000000 0.22860517 0.72695271 1.0 0.50000000 0.20782288 0.70632064 1.0 0.50000000 0.18704060 0.68568858 1.0 0.50000000 0.16625831 0.66505651 1.0 0.50000000 0.14547602 0.64442445 1.0 0.50000000 0.12469373 0.62379239 1.0 0.50000000 0.10391144 0.60316032 1.0 0.50000000 0.08312915 0.58252826 1.0 0.50000000 0.06234687 0.56189619 1.0 0.50000000 0.04156458 0.54126413 1.0 0.50000000 0.02078229 0.52063206 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 0.02000000 0.00000000 0.50000000 1.0 0.04000000 0.00000000 0.50000000 1.0 0.06000000 0.00000000 0.50000000 1.0 0.08000000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12000000 0.00000000 0.50000000 1.0 0.14000000 0.00000000 0.50000000 1.0 0.16000000 0.00000000 0.50000000 1.0 0.18000000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22000000 0.00000000 0.50000000 1.0 0.24000000 0.00000000 0.50000000 1.0 0.26000000 0.00000000 0.50000000 1.0 0.28000000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32000000 0.00000000 0.50000000 1.0 0.34000000 0.00000000 0.50000000 1.0 0.36000000 0.00000000 0.50000000 1.0 0.38000000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42000000 0.00000000 0.50000000 1.0 0.44000000 0.00000000 0.50000000 1.0 0.46000000 0.00000000 0.50000000 1.0 0.48000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0