! Pwscf input file created with ciftopw.py ! Compound: Sr(AuO2)2 &control calculation = 'bands' prefix = 'SrxAuO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6723953548042125 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5750377036547225 celldm(5) = -0.5750377036547225 celldm(6) = 0.1500754073094445 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 424.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06944444 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.09722222 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.15277778 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18055556 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.23611111 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26388889 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.31944444 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34722222 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40277778 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43055556 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.48611111 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01319672 0.01319672 0.50000000 1.0 -0.02639344 0.02639344 0.50000000 1.0 -0.03959016 0.03959016 0.50000000 1.0 -0.05278689 0.05278689 0.50000000 1.0 -0.06598361 0.06598361 0.50000000 1.0 -0.07918033 0.07918033 0.50000000 1.0 -0.09237705 0.09237705 0.50000000 1.0 -0.10557377 0.10557377 0.50000000 1.0 -0.11877049 0.11877049 0.50000000 1.0 -0.13196722 0.13196722 0.50000000 1.0 -0.14516394 0.14516394 0.50000000 1.0 -0.15836066 0.15836066 0.50000000 1.0 -0.17155738 0.17155738 0.50000000 1.0 -0.18475410 0.18475410 0.50000000 1.0 -0.18475410 0.18475410 0.50000000 1.0 -0.19402604 0.19402604 0.49072806 1.0 -0.20329798 0.20329798 0.48145612 1.0 -0.21256992 0.21256992 0.47218419 1.0 -0.22184185 0.22184185 0.46291225 1.0 -0.23111379 0.23111379 0.45364031 1.0 -0.24038573 0.24038573 0.44436837 1.0 -0.24965767 0.24965767 0.43509643 1.0 -0.25892961 0.25892961 0.42582449 1.0 -0.26820154 0.26820154 0.41655256 1.0 -0.27747348 0.27747348 0.40728062 1.0 -0.28674542 0.28674542 0.39800868 1.0 -0.29601736 0.29601736 0.38873674 1.0 -0.30528930 0.30528930 0.37946480 1.0 -0.31456124 0.31456124 0.37019287 1.0 -0.32383317 0.32383317 0.36092093 1.0 -0.33310511 0.33310511 0.35164899 1.0 -0.34237705 0.34237705 0.34237705 1.0 -0.34237705 0.34237705 0.34237705 1.0 -0.33259485 0.33259485 0.33259485 1.0 -0.32281265 0.32281265 0.32281265 1.0 -0.31303045 0.31303045 0.31303045 1.0 -0.30324824 0.30324824 0.30324824 1.0 -0.29346604 0.29346604 0.29346604 1.0 -0.28368384 0.28368384 0.28368384 1.0 -0.27390164 0.27390164 0.27390164 1.0 -0.26411944 0.26411944 0.26411944 1.0 -0.25433724 0.25433724 0.25433724 1.0 -0.24455504 0.24455504 0.24455504 1.0 -0.23477283 0.23477283 0.23477283 1.0 -0.22499063 0.22499063 0.22499063 1.0 -0.21520843 0.21520843 0.21520843 1.0 -0.20542623 0.20542623 0.20542623 1.0 -0.19564403 0.19564403 0.19564403 1.0 -0.18586183 0.18586183 0.18586183 1.0 -0.17607963 0.17607963 0.17607963 1.0 -0.16629742 0.16629742 0.16629742 1.0 -0.15651522 0.15651522 0.15651522 1.0 -0.14673302 0.14673302 0.14673302 1.0 -0.13695082 0.13695082 0.13695082 1.0 -0.12716862 0.12716862 0.12716862 1.0 -0.11738642 0.11738642 0.11738642 1.0 -0.10760422 0.10760422 0.10760422 1.0 -0.09782201 0.09782201 0.09782201 1.0 -0.08803981 0.08803981 0.08803981 1.0 -0.07825761 0.07825761 0.07825761 1.0 -0.06847541 0.06847541 0.06847541 1.0 -0.05869321 0.05869321 0.05869321 1.0 -0.04891101 0.04891101 0.04891101 1.0 -0.03912881 0.03912881 0.03912881 1.0 -0.02934660 0.02934660 0.02934660 1.0 -0.01956440 0.01956440 0.01956440 1.0 -0.00978220 0.00978220 0.00978220 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49072806 0.50927194 -0.49072806 1.0 0.48145612 0.51854388 -0.48145612 1.0 0.47218419 0.52781581 -0.47218419 1.0 0.46291225 0.53708775 -0.46291225 1.0 0.45364031 0.54635969 -0.45364031 1.0 0.44436837 0.55563163 -0.44436837 1.0 0.43509643 0.56490357 -0.43509643 1.0 0.42582449 0.57417551 -0.42582449 1.0 0.41655256 0.58344744 -0.41655256 1.0 0.40728062 0.59271938 -0.40728062 1.0 0.39800868 0.60199132 -0.39800868 1.0 0.38873674 0.61126326 -0.38873674 1.0 0.37946480 0.62053520 -0.37946480 1.0 0.37019287 0.62980713 -0.37019287 1.0 0.36092093 0.63907907 -0.36092093 1.0 0.35164899 0.64835101 -0.35164899 1.0 0.34237705 0.65762295 -0.34237705 1.0 0.34237705 0.65762295 -0.34237705 1.0 0.32435721 0.64932700 -0.32435721 1.0 0.30633736 0.64103106 -0.30633736 1.0 0.28831752 0.63273512 -0.28831752 1.0 0.27029767 0.62443917 -0.27029767 1.0 0.25227783 0.61614323 -0.25227783 1.0 0.23425798 0.60784728 -0.23425798 1.0 0.21623814 0.59955134 -0.21623814 1.0 0.19821829 0.59125539 -0.19821829 1.0 0.18019845 0.58295945 -0.18019845 1.0 0.16217860 0.57466350 -0.16217860 1.0 0.14415876 0.56636756 -0.14415876 1.0 0.12613891 0.55807161 -0.12613891 1.0 0.10811907 0.54977567 -0.10811907 1.0 0.09009922 0.54147972 -0.09009922 1.0 0.07207938 0.53318378 -0.07207938 1.0 0.05405953 0.52488783 -0.05405953 1.0 0.03603969 0.51659189 -0.03603969 1.0 0.01801984 0.50829594 -0.01801984 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00961538 0.49038462 0.00961538 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02884615 0.47115385 0.02884615 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04807692 0.45192308 0.04807692 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06730769 0.43269231 0.06730769 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08653846 0.41346154 0.08653846 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10576923 0.39423077 0.10576923 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14423077 0.35576923 0.14423077 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16346154 0.33653846 0.16346154 1.0 0.17307692 0.32692308 0.17307692 1.0 0.18269231 0.31730769 0.18269231 1.0 0.19230769 0.30769231 0.19230769 1.0 0.20192308 0.29807692 0.20192308 1.0 0.21153846 0.28846154 0.21153846 1.0 0.22115385 0.27884615 0.22115385 1.0 0.23076923 0.26923077 0.23076923 1.0 0.24038462 0.25961538 0.24038462 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26190476 0.26190476 0.22929742 1.0 0.27380952 0.27380952 0.20859485 1.0 0.28571429 0.28571429 0.18789227 1.0 0.29761905 0.29761905 0.16718970 1.0 0.30952381 0.30952381 0.14648712 1.0 0.32142857 0.32142857 0.12578454 1.0 0.33333333 0.33333333 0.10508197 1.0 0.34523810 0.34523810 0.08437939 1.0 0.35714286 0.35714286 0.06367681 1.0 0.36904762 0.36904762 0.04297424 1.0 0.38095238 0.38095238 0.02227166 1.0 0.39285714 0.39285714 0.00156909 1.0 0.40476190 0.40476190 -0.01913349 1.0 0.41666667 0.41666667 -0.03983607 1.0 0.42857143 0.42857143 -0.06053864 1.0 0.44047619 0.44047619 -0.08124122 1.0 0.45238095 0.45238095 -0.10194380 1.0 0.46428571 0.46428571 -0.12264637 1.0 0.47619048 0.47619048 -0.14334895 1.0 0.48809524 0.48809524 -0.16405152 1.0 0.50000000 0.50000000 -0.18475410 1.0 0.50000000 0.50000000 -0.18475410 1.0 0.50000000 0.50000000 -0.19846044 1.0 0.50000000 0.50000000 -0.21216679 1.0 0.50000000 0.50000000 -0.22587313 1.0 0.50000000 0.50000000 -0.23957947 1.0 0.50000000 0.50000000 -0.25328582 1.0 0.50000000 0.50000000 -0.26699216 1.0 0.50000000 0.50000000 -0.28069851 1.0 0.50000000 0.50000000 -0.29440485 1.0 0.50000000 0.50000000 -0.30811119 1.0 0.50000000 0.50000000 -0.32181754 1.0 0.50000000 0.50000000 -0.33552388 1.0 0.50000000 0.50000000 -0.34923022 1.0 0.50000000 0.50000000 -0.36293657 1.0 0.50000000 0.50000000 -0.37664291 1.0 0.50000000 0.50000000 -0.39034925 1.0 0.50000000 0.50000000 -0.40405560 1.0 0.50000000 0.50000000 -0.41776194 1.0 0.50000000 0.50000000 -0.43146828 1.0 0.50000000 0.50000000 -0.44517463 1.0 0.50000000 0.50000000 -0.45888097 1.0 0.50000000 0.50000000 -0.47258731 1.0 0.50000000 0.50000000 -0.48629366 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0