! Pwscf input file created with ciftopw.py ! Compound: Ag3AsS3 &control calculation = 'bands' prefix = 'Ag3AsS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9660426733590075 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2312385619285756 celldm(5) = -0.2312385619285756 celldm(6) = -0.2312385619285754 nat = 14 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 As 74.9216 As.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 241 0.00000000 0.00000000 0.00000000 1.0 0.01160272 -0.01696871 0.01160272 1.0 0.02320544 -0.03393742 0.02320544 1.0 0.03480816 -0.05090613 0.03480816 1.0 0.04641087 -0.06787484 0.04641087 1.0 0.05801359 -0.08484355 0.05801359 1.0 0.06961631 -0.10181226 0.06961631 1.0 0.08121903 -0.11878097 0.08121903 1.0 0.09282175 -0.13574968 0.09282175 1.0 0.10442447 -0.15271839 0.10442447 1.0 0.11602718 -0.16968710 0.11602718 1.0 0.12762990 -0.18665581 0.12762990 1.0 0.13923262 -0.20362452 0.13923262 1.0 0.15083534 -0.22059323 0.15083534 1.0 0.16243806 -0.23756194 0.16243806 1.0 0.17404078 -0.25453065 0.17404078 1.0 0.18564349 -0.27149936 0.18564349 1.0 0.19724621 -0.28846807 0.19724621 1.0 0.20884893 -0.30543678 0.20884893 1.0 0.22045165 -0.32240549 0.22045165 1.0 0.23205437 -0.33937420 0.23205437 1.0 0.24365709 -0.35634291 0.24365709 1.0 0.25525980 -0.37331162 0.25525980 1.0 0.26686252 -0.39028033 0.26686252 1.0 0.27846524 -0.40724904 0.27846524 1.0 0.29006796 -0.42421775 0.29006796 1.0 0.30167068 -0.44118647 0.30167068 1.0 0.31327340 -0.45815518 0.31327340 1.0 0.32487611 -0.47512389 0.32487611 1.0 0.33647883 -0.49209260 0.33647883 1.0 0.34808155 -0.50906131 0.34808155 1.0 0.35968427 -0.52603002 0.35968427 1.0 0.37128699 -0.54299873 0.37128699 1.0 0.38288971 -0.55996744 0.38288971 1.0 0.39449242 -0.57693615 0.39449242 1.0 0.40609514 -0.59390486 0.40609514 1.0 0.40609514 -0.59390486 0.40609514 1.0 0.41463195 -0.58536805 0.41463195 1.0 0.42316875 -0.57683125 0.42316875 1.0 0.43170556 -0.56829444 0.43170556 1.0 0.44024236 -0.55975764 0.44024236 1.0 0.44877917 -0.55122083 0.44877917 1.0 0.45731597 -0.54268403 0.45731597 1.0 0.46585278 -0.53414722 0.46585278 1.0 0.47438958 -0.52561042 0.47438958 1.0 0.48292639 -0.51707361 0.48292639 1.0 0.49146319 -0.50853681 0.49146319 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49505764 -0.47862657 0.49505764 1.0 0.49011528 -0.45725314 0.49011528 1.0 0.48517292 -0.43587971 0.48517292 1.0 0.48023056 -0.41450629 0.48023056 1.0 0.47528820 -0.39313286 0.47528820 1.0 0.47034583 -0.37175943 0.47034583 1.0 0.46540347 -0.35038600 0.46540347 1.0 0.46046111 -0.32901257 0.46046111 1.0 0.45551875 -0.30763914 0.45551875 1.0 0.45057639 -0.28626571 0.45057639 1.0 0.44563403 -0.26489229 0.44563403 1.0 0.44069167 -0.24351886 0.44069167 1.0 0.43574931 -0.22214543 0.43574931 1.0 0.43080695 -0.20077200 0.43080695 1.0 0.42586459 -0.17939857 0.42586459 1.0 0.42092223 -0.15802514 0.42092223 1.0 0.41597986 -0.13665171 0.41597986 1.0 0.41103750 -0.11527829 0.41103750 1.0 0.40609514 -0.09390486 0.40609514 1.0 0.40115278 -0.07253143 0.40115278 1.0 0.39621042 -0.05115800 0.39621042 1.0 0.39126806 -0.02978457 0.39126806 1.0 0.38632570 -0.00841114 0.38632570 1.0 0.38138334 0.01296229 0.38138334 1.0 0.37644098 0.03433571 0.37644098 1.0 0.37149862 0.05570914 0.37149862 1.0 0.36655626 0.07708257 0.36655626 1.0 0.36161390 0.09845600 0.36161390 1.0 0.35667153 0.11982943 0.35667153 1.0 0.35172917 0.14120286 0.35172917 1.0 0.34678681 0.16257629 0.34678681 1.0 0.34184445 0.18394971 0.34184445 1.0 0.33690209 0.20532314 0.33690209 1.0 0.33195973 0.22669657 0.33195973 1.0 0.32701737 0.24807000 0.32701737 1.0 0.32207501 0.26944343 0.32207501 1.0 0.31713265 0.29081686 0.31713265 1.0 0.31219029 0.31219029 0.31219029 1.0 0.31219029 0.31219029 0.31219029 1.0 0.30300822 0.30300822 0.30300822 1.0 0.29382615 0.29382615 0.29382615 1.0 0.28464408 0.28464408 0.28464408 1.0 0.27546202 0.27546202 0.27546202 1.0 0.26627995 0.26627995 0.26627995 1.0 0.25709788 0.25709788 0.25709788 1.0 0.24791582 0.24791582 0.24791582 1.0 0.23873375 0.23873375 0.23873375 1.0 0.22955168 0.22955168 0.22955168 1.0 0.22036961 0.22036961 0.22036961 1.0 0.21118755 0.21118755 0.21118755 1.0 0.20200548 0.20200548 0.20200548 1.0 0.19282341 0.19282341 0.19282341 1.0 0.18364134 0.18364134 0.18364134 1.0 0.17445928 0.17445928 0.17445928 1.0 0.16527721 0.16527721 0.16527721 1.0 0.15609514 0.15609514 0.15609514 1.0 0.14691308 0.14691308 0.14691308 1.0 0.13773101 0.13773101 0.13773101 1.0 0.12854894 0.12854894 0.12854894 1.0 0.11936687 0.11936687 0.11936687 1.0 0.11018481 0.11018481 0.11018481 1.0 0.10100274 0.10100274 0.10100274 1.0 0.09182067 0.09182067 0.09182067 1.0 0.08263861 0.08263861 0.08263861 1.0 0.07345654 0.07345654 0.07345654 1.0 0.06427447 0.06427447 0.06427447 1.0 0.05509240 0.05509240 0.05509240 1.0 0.04591034 0.04591034 0.04591034 1.0 0.03672827 0.03672827 0.03672827 1.0 0.02754620 0.02754620 0.02754620 1.0 0.01836413 0.01836413 0.01836413 1.0 0.00918207 0.00918207 0.00918207 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 -0.01666667 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.05000000 -0.05000000 0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.11666667 -0.11666667 0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.15000000 -0.15000000 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18333333 -0.18333333 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.21666667 -0.21666667 0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.28333333 -0.28333333 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.31666667 -0.31666667 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.35000000 -0.35000000 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.38333333 -0.38333333 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.45000000 -0.45000000 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.48333333 -0.48333333 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50494236 -0.49505764 -0.02137343 1.0 0.50988472 -0.49011528 -0.04274686 1.0 0.51482708 -0.48517292 -0.06412029 1.0 0.51976944 -0.48023056 -0.08549371 1.0 0.52471180 -0.47528820 -0.10686714 1.0 0.52965417 -0.47034583 -0.12824057 1.0 0.53459653 -0.46540347 -0.14961400 1.0 0.53953889 -0.46046111 -0.17098743 1.0 0.54448125 -0.45551875 -0.19236086 1.0 0.54942361 -0.45057639 -0.21373429 1.0 0.55436597 -0.44563403 -0.23510771 1.0 0.55930833 -0.44069167 -0.25648114 1.0 0.56425069 -0.43574931 -0.27785457 1.0 0.56919305 -0.43080695 -0.29922800 1.0 0.57413541 -0.42586459 -0.32060143 1.0 0.57907777 -0.42092223 -0.34197486 1.0 0.58402014 -0.41597986 -0.36334829 1.0 0.58896250 -0.41103750 -0.38472171 1.0 0.59390486 -0.40609514 -0.40609514 1.0 0.59390486 -0.40609514 -0.40609514 1.0 0.60244166 -0.39755834 -0.39755834 1.0 0.61097847 -0.38902153 -0.38902153 1.0 0.61951527 -0.38048473 -0.38048473 1.0 0.62805208 -0.37194792 -0.37194792 1.0 0.63658888 -0.36341112 -0.36341112 1.0 0.64512569 -0.35487431 -0.35487431 1.0 0.65366249 -0.34633751 -0.34633751 1.0 0.66219930 -0.33780070 -0.33780070 1.0 0.67073610 -0.32926390 -0.32926390 1.0 0.67927291 -0.32072709 -0.32072709 1.0 0.68780971 -0.31219029 -0.31219029 1.0 0.68780971 -0.31219029 -0.31219029 1.0 0.67998431 -0.29918236 -0.29918236 1.0 0.67215890 -0.28617443 -0.28617443 1.0 0.66433350 -0.27316650 -0.27316650 1.0 0.65650809 -0.26015857 -0.26015857 1.0 0.64868269 -0.24715064 -0.24715064 1.0 0.64085729 -0.23414271 -0.23414271 1.0 0.63303188 -0.22113479 -0.22113479 1.0 0.62520648 -0.20812686 -0.20812686 1.0 0.61738107 -0.19511893 -0.19511893 1.0 0.60955567 -0.18211100 -0.18211100 1.0 0.60173026 -0.16910307 -0.16910307 1.0 0.59390486 -0.15609514 -0.15609514 1.0 0.58607945 -0.14308721 -0.14308721 1.0 0.57825405 -0.13007929 -0.13007929 1.0 0.57042864 -0.11707136 -0.11707136 1.0 0.56260324 -0.10406343 -0.10406343 1.0 0.55477783 -0.09105550 -0.09105550 1.0 0.54695243 -0.07804757 -0.07804757 1.0 0.53912702 -0.06503964 -0.06503964 1.0 0.53130162 -0.05203171 -0.05203171 1.0 0.52347621 -0.03902379 -0.03902379 1.0 0.51565081 -0.02601586 -0.02601586 1.0 0.50782540 -0.01300793 -0.01300793 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.01666667 0.01666667 1.0 0.50000000 -0.03333333 0.03333333 1.0 0.50000000 -0.05000000 0.05000000 1.0 0.50000000 -0.06666667 0.06666667 1.0 0.50000000 -0.08333333 0.08333333 1.0 0.50000000 -0.10000000 0.10000000 1.0 0.50000000 -0.11666667 0.11666667 1.0 0.50000000 -0.13333333 0.13333333 1.0 0.50000000 -0.15000000 0.15000000 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18333333 0.18333333 1.0 0.50000000 -0.20000000 0.20000000 1.0 0.50000000 -0.21666667 0.21666667 1.0 0.50000000 -0.23333333 0.23333333 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.26666667 0.26666667 1.0 0.50000000 -0.28333333 0.28333333 1.0 0.50000000 -0.30000000 0.30000000 1.0 0.50000000 -0.31666667 0.31666667 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.35000000 0.35000000 1.0 0.50000000 -0.36666667 0.36666667 1.0 0.50000000 -0.38333333 0.38333333 1.0 0.50000000 -0.40000000 0.40000000 1.0 0.50000000 -0.41666667 0.41666667 1.0 0.50000000 -0.43333333 0.43333333 1.0 0.50000000 -0.45000000 0.45000000 1.0 0.50000000 -0.46666667 0.46666667 1.0 0.50000000 -0.48333333 0.48333333 1.0 0.50000000 -0.50000000 0.50000000 1.0