! Pwscf input file created with ciftopw.py ! Compound: Sr(FeP)2 &control calculation = 'bands' prefix = 'SrxFePx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1038311931226357 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8216862478206403 celldm(5) = -0.8216862478206403 celldm(6) = 0.6433724956412805 nat = 5 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 263.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 363 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00847458 1.0 0.00000000 0.00000000 0.01694915 1.0 0.00000000 0.00000000 0.02542373 1.0 0.00000000 0.00000000 0.03389831 1.0 0.00000000 0.00000000 0.04237288 1.0 0.00000000 0.00000000 0.05084746 1.0 0.00000000 0.00000000 0.05932203 1.0 0.00000000 0.00000000 0.06779661 1.0 0.00000000 0.00000000 0.07627119 1.0 0.00000000 0.00000000 0.08474576 1.0 0.00000000 0.00000000 0.09322034 1.0 0.00000000 0.00000000 0.10169492 1.0 0.00000000 0.00000000 0.11016949 1.0 0.00000000 0.00000000 0.11864407 1.0 0.00000000 0.00000000 0.12711864 1.0 0.00000000 0.00000000 0.13559322 1.0 0.00000000 0.00000000 0.14406780 1.0 0.00000000 0.00000000 0.15254237 1.0 0.00000000 0.00000000 0.16101695 1.0 0.00000000 0.00000000 0.16949153 1.0 0.00000000 0.00000000 0.17796610 1.0 0.00000000 0.00000000 0.18644068 1.0 0.00000000 0.00000000 0.19491525 1.0 0.00000000 0.00000000 0.20338983 1.0 0.00000000 0.00000000 0.21186441 1.0 0.00000000 0.00000000 0.22033898 1.0 0.00000000 0.00000000 0.22881356 1.0 0.00000000 0.00000000 0.23728814 1.0 0.00000000 0.00000000 0.24576271 1.0 0.00000000 0.00000000 0.25423729 1.0 0.00000000 0.00000000 0.26271186 1.0 0.00000000 0.00000000 0.27118644 1.0 0.00000000 0.00000000 0.27966102 1.0 0.00000000 0.00000000 0.28813559 1.0 0.00000000 0.00000000 0.29661017 1.0 0.00000000 0.00000000 0.30508475 1.0 0.00000000 0.00000000 0.31355932 1.0 0.00000000 0.00000000 0.32203390 1.0 0.00000000 0.00000000 0.33050847 1.0 0.00000000 0.00000000 0.33898305 1.0 0.00000000 0.00000000 0.34745763 1.0 0.00000000 0.00000000 0.35593220 1.0 0.00000000 0.00000000 0.36440678 1.0 0.00000000 0.00000000 0.37288136 1.0 0.00000000 0.00000000 0.38135593 1.0 0.00000000 0.00000000 0.38983051 1.0 0.00000000 0.00000000 0.39830508 1.0 0.00000000 0.00000000 0.40677966 1.0 0.00000000 0.00000000 0.41525424 1.0 0.00000000 0.00000000 0.42372881 1.0 0.00000000 0.00000000 0.43220339 1.0 0.00000000 0.00000000 0.44067797 1.0 0.00000000 0.00000000 0.44915254 1.0 0.00000000 0.00000000 0.45762712 1.0 0.00000000 0.00000000 0.46610169 1.0 0.00000000 0.00000000 0.47457627 1.0 0.00000000 0.00000000 0.48305085 1.0 0.00000000 0.00000000 0.49152542 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00775034 0.00775034 0.50000000 1.0 -0.01550068 0.01550068 0.50000000 1.0 -0.02325102 0.02325102 0.50000000 1.0 -0.03100136 0.03100136 0.50000000 1.0 -0.03875170 0.03875170 0.50000000 1.0 -0.04650204 0.04650204 0.50000000 1.0 -0.05425238 0.05425238 0.50000000 1.0 -0.05425238 0.05425238 0.50000000 1.0 -0.06027600 0.06027600 0.49397638 1.0 -0.06629962 0.06629962 0.48795277 1.0 -0.07232323 0.07232323 0.48192915 1.0 -0.07834685 0.07834685 0.47590553 1.0 -0.08437047 0.08437047 0.46988192 1.0 -0.09039408 0.09039408 0.46385830 1.0 -0.09641770 0.09641770 0.45783468 1.0 -0.10244132 0.10244132 0.45181107 1.0 -0.10846493 0.10846493 0.44578745 1.0 -0.11448855 0.11448855 0.43976384 1.0 -0.12051216 0.12051216 0.43374022 1.0 -0.12653578 0.12653578 0.42771660 1.0 -0.13255940 0.13255940 0.42169299 1.0 -0.13858301 0.13858301 0.41566937 1.0 -0.14460663 0.14460663 0.40964575 1.0 -0.15063025 0.15063025 0.40362214 1.0 -0.15665386 0.15665386 0.39759852 1.0 -0.16267748 0.16267748 0.39157490 1.0 -0.16870110 0.16870110 0.38555129 1.0 -0.17472471 0.17472471 0.37952767 1.0 -0.18074833 0.18074833 0.37350405 1.0 -0.18677195 0.18677195 0.36748044 1.0 -0.19279556 0.19279556 0.36145682 1.0 -0.19881918 0.19881918 0.35543321 1.0 -0.20484279 0.20484279 0.34940959 1.0 -0.21086641 0.21086641 0.34338597 1.0 -0.21689003 0.21689003 0.33736236 1.0 -0.22291364 0.22291364 0.33133874 1.0 -0.22893726 0.22893726 0.32531512 1.0 -0.23496088 0.23496088 0.31929151 1.0 -0.24098449 0.24098449 0.31326789 1.0 -0.24700811 0.24700811 0.30724427 1.0 -0.25303173 0.25303173 0.30122066 1.0 -0.25905534 0.25905534 0.29519704 1.0 -0.26507896 0.26507896 0.28917342 1.0 -0.27110258 0.27110258 0.28314981 1.0 -0.27712619 0.27712619 0.27712619 1.0 -0.27712619 0.27712619 0.27712619 1.0 -0.27110171 0.27110171 0.27110171 1.0 -0.26507723 0.26507723 0.26507723 1.0 -0.25905274 0.25905274 0.25905274 1.0 -0.25302826 0.25302826 0.25302826 1.0 -0.24700378 0.24700378 0.24700378 1.0 -0.24097930 0.24097930 0.24097930 1.0 -0.23495482 0.23495482 0.23495482 1.0 -0.22893033 0.22893033 0.22893033 1.0 -0.22290585 0.22290585 0.22290585 1.0 -0.21688137 0.21688137 0.21688137 1.0 -0.21085689 0.21085689 0.21085689 1.0 -0.20483240 0.20483240 0.20483240 1.0 -0.19880792 0.19880792 0.19880792 1.0 -0.19278344 0.19278344 0.19278344 1.0 -0.18675896 0.18675896 0.18675896 1.0 -0.18073447 0.18073447 0.18073447 1.0 -0.17470999 0.17470999 0.17470999 1.0 -0.16868551 0.16868551 0.16868551 1.0 -0.16266103 0.16266103 0.16266103 1.0 -0.15663654 0.15663654 0.15663654 1.0 -0.15061206 0.15061206 0.15061206 1.0 -0.14458758 0.14458758 0.14458758 1.0 -0.13856310 0.13856310 0.13856310 1.0 -0.13253861 0.13253861 0.13253861 1.0 -0.12651413 0.12651413 0.12651413 1.0 -0.12048965 0.12048965 0.12048965 1.0 -0.11446517 0.11446517 0.11446517 1.0 -0.10844068 0.10844068 0.10844068 1.0 -0.10241620 0.10241620 0.10241620 1.0 -0.09639172 0.09639172 0.09639172 1.0 -0.09036724 0.09036724 0.09036724 1.0 -0.08434275 0.08434275 0.08434275 1.0 -0.07831827 0.07831827 0.07831827 1.0 -0.07229379 0.07229379 0.07229379 1.0 -0.06626931 0.06626931 0.06626931 1.0 -0.06024482 0.06024482 0.06024482 1.0 -0.05422034 0.05422034 0.05422034 1.0 -0.04819586 0.04819586 0.04819586 1.0 -0.04217138 0.04217138 0.04217138 1.0 -0.03614689 0.03614689 0.03614689 1.0 -0.03012241 0.03012241 0.03012241 1.0 -0.02409793 0.02409793 0.02409793 1.0 -0.01807345 0.01807345 0.01807345 1.0 -0.01204896 0.01204896 0.01204896 1.0 -0.00602448 0.00602448 0.00602448 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.01785714 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.05357143 0.05357143 -0.05357143 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.08928571 0.08928571 -0.08928571 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16071429 0.16071429 -0.16071429 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.19642857 0.19642857 -0.19642857 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23214286 0.23214286 -0.23214286 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26785714 0.26785714 -0.26785714 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30357143 0.30357143 -0.30357143 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.33928571 0.33928571 -0.33928571 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.41071429 0.41071429 -0.41071429 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.44642857 0.44642857 -0.44642857 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.48214286 0.48214286 -0.48214286 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49397638 0.50602362 -0.49397638 1.0 0.48795277 0.51204723 -0.48795277 1.0 0.48192915 0.51807085 -0.48192915 1.0 0.47590553 0.52409447 -0.47590553 1.0 0.46988192 0.53011808 -0.46988192 1.0 0.46385830 0.53614170 -0.46385830 1.0 0.45783468 0.54216532 -0.45783468 1.0 0.45181107 0.54818893 -0.45181107 1.0 0.44578745 0.55421255 -0.44578745 1.0 0.43976384 0.56023616 -0.43976384 1.0 0.43374022 0.56625978 -0.43374022 1.0 0.42771660 0.57228340 -0.42771660 1.0 0.42169299 0.57830701 -0.42169299 1.0 0.41566937 0.58433063 -0.41566937 1.0 0.40964575 0.59035425 -0.40964575 1.0 0.40362214 0.59637786 -0.40362214 1.0 0.39759852 0.60240148 -0.39759852 1.0 0.39157490 0.60842510 -0.39157490 1.0 0.38555129 0.61444871 -0.38555129 1.0 0.37952767 0.62047233 -0.37952767 1.0 0.37350405 0.62649595 -0.37350405 1.0 0.36748044 0.63251956 -0.36748044 1.0 0.36145682 0.63854318 -0.36145682 1.0 0.35543321 0.64456679 -0.35543321 1.0 0.34940959 0.65059041 -0.34940959 1.0 0.34338597 0.65661403 -0.34338597 1.0 0.33736236 0.66263764 -0.33736236 1.0 0.33133874 0.66866126 -0.33133874 1.0 0.32531512 0.67468488 -0.32531512 1.0 0.31929151 0.68070849 -0.31929151 1.0 0.31326789 0.68673211 -0.31326789 1.0 0.30724427 0.69275573 -0.30724427 1.0 0.30122066 0.69877934 -0.30122066 1.0 0.29519704 0.70480296 -0.29519704 1.0 0.28917342 0.71082658 -0.28917342 1.0 0.28314981 0.71685019 -0.28314981 1.0 0.27712619 0.72287381 -0.27712619 1.0 0.27712619 0.72287381 -0.27712619 1.0 0.25865111 0.70801555 -0.25865111 1.0 0.24017603 0.69315730 -0.24017603 1.0 0.22170095 0.67829905 -0.22170095 1.0 0.20322587 0.66344079 -0.20322587 1.0 0.18475079 0.64858254 -0.18475079 1.0 0.16627572 0.63372428 -0.16627572 1.0 0.14780064 0.61886603 -0.14780064 1.0 0.12932556 0.60400778 -0.12932556 1.0 0.11085048 0.58914952 -0.11085048 1.0 0.09237540 0.57429127 -0.09237540 1.0 0.07390032 0.55943302 -0.07390032 1.0 0.05542524 0.54457476 -0.05542524 1.0 0.03695016 0.52971651 -0.03695016 1.0 0.01847508 0.51485825 -0.01847508 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00595238 0.49404762 0.00595238 1.0 0.01190476 0.48809524 0.01190476 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02380952 0.47619048 0.02380952 1.0 0.02976190 0.47023810 0.02976190 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04761905 0.45238095 0.04761905 1.0 0.05357143 0.44642857 0.05357143 1.0 0.05952381 0.44047619 0.05952381 1.0 0.06547619 0.43452381 0.06547619 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07738095 0.42261905 0.07738095 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09523810 0.40476190 0.09523810 1.0 0.10119048 0.39880952 0.10119048 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11309524 0.38690476 0.11309524 1.0 0.11904762 0.38095238 0.11904762 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13095238 0.36904762 0.13095238 1.0 0.13690476 0.36309524 0.13690476 1.0 0.14285714 0.35714286 0.14285714 1.0 0.14880952 0.35119048 0.14880952 1.0 0.15476190 0.34523810 0.15476190 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17261905 0.32738095 0.17261905 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18452381 0.31547619 0.18452381 1.0 0.19047619 0.30952381 0.19047619 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20238095 0.29761905 0.20238095 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22023810 0.27976190 0.22023810 1.0 0.22619048 0.27380952 0.22619048 1.0 0.23214286 0.26785714 0.23214286 1.0 0.23809524 0.26190476 0.23809524 1.0 0.24404762 0.25595238 0.24404762 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26666667 0.26666667 0.22971651 1.0 0.28333333 0.28333333 0.20943302 1.0 0.30000000 0.30000000 0.18914952 1.0 0.31666667 0.31666667 0.16886603 1.0 0.33333333 0.33333333 0.14858254 1.0 0.35000000 0.35000000 0.12829905 1.0 0.36666667 0.36666667 0.10801555 1.0 0.38333333 0.38333333 0.08773206 1.0 0.40000000 0.40000000 0.06744857 1.0 0.41666667 0.41666667 0.04716508 1.0 0.43333333 0.43333333 0.02688158 1.0 0.45000000 0.45000000 0.00659809 1.0 0.46666667 0.46666667 -0.01368540 1.0 0.48333333 0.48333333 -0.03396889 1.0 0.50000000 0.50000000 -0.05425238 1.0 0.50000000 0.50000000 -0.05425238 1.0 0.50000000 0.50000000 -0.06282445 1.0 0.50000000 0.50000000 -0.07139652 1.0 0.50000000 0.50000000 -0.07996859 1.0 0.50000000 0.50000000 -0.08854066 1.0 0.50000000 0.50000000 -0.09711273 1.0 0.50000000 0.50000000 -0.10568480 1.0 0.50000000 0.50000000 -0.11425687 1.0 0.50000000 0.50000000 -0.12282894 1.0 0.50000000 0.50000000 -0.13140101 1.0 0.50000000 0.50000000 -0.13997308 1.0 0.50000000 0.50000000 -0.14854515 1.0 0.50000000 0.50000000 -0.15711722 1.0 0.50000000 0.50000000 -0.16568929 1.0 0.50000000 0.50000000 -0.17426136 1.0 0.50000000 0.50000000 -0.18283343 1.0 0.50000000 0.50000000 -0.19140550 1.0 0.50000000 0.50000000 -0.19997757 1.0 0.50000000 0.50000000 -0.20854964 1.0 0.50000000 0.50000000 -0.21712171 1.0 0.50000000 0.50000000 -0.22569377 1.0 0.50000000 0.50000000 -0.23426584 1.0 0.50000000 0.50000000 -0.24283791 1.0 0.50000000 0.50000000 -0.25140998 1.0 0.50000000 0.50000000 -0.25998205 1.0 0.50000000 0.50000000 -0.26855412 1.0 0.50000000 0.50000000 -0.27712619 1.0 0.50000000 0.50000000 -0.28569826 1.0 0.50000000 0.50000000 -0.29427033 1.0 0.50000000 0.50000000 -0.30284240 1.0 0.50000000 0.50000000 -0.31141447 1.0 0.50000000 0.50000000 -0.31998654 1.0 0.50000000 0.50000000 -0.32855861 1.0 0.50000000 0.50000000 -0.33713068 1.0 0.50000000 0.50000000 -0.34570275 1.0 0.50000000 0.50000000 -0.35427482 1.0 0.50000000 0.50000000 -0.36284689 1.0 0.50000000 0.50000000 -0.37141896 1.0 0.50000000 0.50000000 -0.37999103 1.0 0.50000000 0.50000000 -0.38856310 1.0 0.50000000 0.50000000 -0.39713517 1.0 0.50000000 0.50000000 -0.40570724 1.0 0.50000000 0.50000000 -0.41427930 1.0 0.50000000 0.50000000 -0.42285137 1.0 0.50000000 0.50000000 -0.43142344 1.0 0.50000000 0.50000000 -0.43999551 1.0 0.50000000 0.50000000 -0.44856758 1.0 0.50000000 0.50000000 -0.45713965 1.0 0.50000000 0.50000000 -0.46571172 1.0 0.50000000 0.50000000 -0.47428379 1.0 0.50000000 0.50000000 -0.48285586 1.0 0.50000000 0.50000000 -0.49142793 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0