! Pwscf input file created with pymatgen.py ! Compound: BeSO4 &control calculation = 'bands' prefix = 'BeSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8555617591003113 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5420054200542005 celldm(5) = -0.5420054200542005 celldm(6) = 0.0840108401084009 nat = 6 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 367 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.03000000 1.0 0.00000000 0.00000000 0.04000000 1.0 -0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.07000000 1.0 0.00000000 0.00000000 0.08000000 1.0 -0.00000000 0.00000000 0.09000000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.13000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 -0.00000000 0.17000000 1.0 -0.00000000 0.00000000 0.18000000 1.0 0.00000000 -0.00000000 0.19000000 1.0 -0.00000000 0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.21000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.23000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.27000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.29000000 1.0 0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.33000000 1.0 0.00000000 -0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.37000000 1.0 0.00000000 -0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.39000000 1.0 -0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41000000 1.0 0.00000000 -0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.43000000 1.0 0.00000000 0.00000000 0.44000000 1.0 -0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.47000000 1.0 0.00000000 0.00000000 0.48000000 1.0 -0.00000000 0.00000000 0.49000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01005952 0.01005952 0.50000000 1.0 -0.02011905 0.02011905 0.50000000 1.0 -0.03017857 0.03017857 0.50000000 1.0 -0.04023810 0.04023810 0.50000000 1.0 -0.05029762 0.05029762 0.50000000 1.0 -0.06035714 0.06035714 0.50000000 1.0 -0.07041667 0.07041667 0.50000000 1.0 -0.08047619 0.08047619 0.50000000 1.0 -0.09053571 0.09053571 0.50000000 1.0 -0.10059524 0.10059524 0.50000000 1.0 -0.11065476 0.11065476 0.50000000 1.0 -0.12071429 0.12071429 0.50000000 1.0 -0.13077381 0.13077381 0.50000000 1.0 -0.14083333 0.14083333 0.50000000 1.0 -0.15089286 0.15089286 0.50000000 1.0 -0.16095238 0.16095238 0.50000000 1.0 -0.17101190 0.17101190 0.50000000 1.0 -0.18107143 0.18107143 0.50000000 1.0 -0.19113095 0.19113095 0.50000000 1.0 -0.20119048 0.20119048 0.50000000 1.0 -0.21125000 0.21125000 0.50000000 1.0 -0.21125000 0.21125000 0.50000000 1.0 -0.21812500 0.21812500 0.49312500 1.0 -0.22500000 0.22500000 0.48625000 1.0 -0.23187500 0.23187500 0.47937500 1.0 -0.23875000 0.23875000 0.47250000 1.0 -0.24562500 0.24562500 0.46562500 1.0 -0.25250000 0.25250000 0.45875000 1.0 -0.25937500 0.25937500 0.45187500 1.0 -0.26625000 0.26625000 0.44500000 1.0 -0.27312500 0.27312500 0.43812500 1.0 -0.28000000 0.28000000 0.43125000 1.0 -0.28687500 0.28687500 0.42437500 1.0 -0.29375000 0.29375000 0.41750000 1.0 -0.30062500 0.30062500 0.41062500 1.0 -0.30750000 0.30750000 0.40375000 1.0 -0.31437500 0.31437500 0.39687500 1.0 -0.32125000 0.32125000 0.39000000 1.0 -0.32812500 0.32812500 0.38312500 1.0 -0.33500000 0.33500000 0.37625000 1.0 -0.34187500 0.34187500 0.36937500 1.0 -0.34875000 0.34875000 0.36250000 1.0 -0.35562500 0.35562500 0.35562500 1.0 -0.35562500 0.35562500 0.35562500 1.0 -0.34851250 0.34851250 0.34851250 1.0 -0.34140000 0.34140000 0.34140000 1.0 -0.33428750 0.33428750 0.33428750 1.0 -0.32717500 0.32717500 0.32717500 1.0 -0.32006250 0.32006250 0.32006250 1.0 -0.31295000 0.31295000 0.31295000 1.0 -0.30583750 0.30583750 0.30583750 1.0 -0.29872500 0.29872500 0.29872500 1.0 -0.29161250 0.29161250 0.29161250 1.0 -0.28450000 0.28450000 0.28450000 1.0 -0.27738750 0.27738750 0.27738750 1.0 -0.27027500 0.27027500 0.27027500 1.0 -0.26316250 0.26316250 0.26316250 1.0 -0.25605000 0.25605000 0.25605000 1.0 -0.24893750 0.24893750 0.24893750 1.0 -0.24182500 0.24182500 0.24182500 1.0 -0.23471250 0.23471250 0.23471250 1.0 -0.22760000 0.22760000 0.22760000 1.0 -0.22048750 0.22048750 0.22048750 1.0 -0.21337500 0.21337500 0.21337500 1.0 -0.20626250 0.20626250 0.20626250 1.0 -0.19915000 0.19915000 0.19915000 1.0 -0.19203750 0.19203750 0.19203750 1.0 -0.18492500 0.18492500 0.18492500 1.0 -0.17781250 0.17781250 0.17781250 1.0 -0.17070000 0.17070000 0.17070000 1.0 -0.16358750 0.16358750 0.16358750 1.0 -0.15647500 0.15647500 0.15647500 1.0 -0.14936250 0.14936250 0.14936250 1.0 -0.14225000 0.14225000 0.14225000 1.0 -0.13513750 0.13513750 0.13513750 1.0 -0.12802500 0.12802500 0.12802500 1.0 -0.12091250 0.12091250 0.12091250 1.0 -0.11380000 0.11380000 0.11380000 1.0 -0.10668750 0.10668750 0.10668750 1.0 -0.09957500 0.09957500 0.09957500 1.0 -0.09246250 0.09246250 0.09246250 1.0 -0.08535000 0.08535000 0.08535000 1.0 -0.07823750 0.07823750 0.07823750 1.0 -0.07112500 0.07112500 0.07112500 1.0 -0.06401250 0.06401250 0.06401250 1.0 -0.05690000 0.05690000 0.05690000 1.0 -0.04978750 0.04978750 0.04978750 1.0 -0.04267500 0.04267500 0.04267500 1.0 -0.03556250 0.03556250 0.03556250 1.0 -0.02845000 0.02845000 0.02845000 1.0 -0.02133750 0.02133750 0.02133750 1.0 -0.01422500 0.01422500 0.01422500 1.0 -0.00711250 0.00711250 0.00711250 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 -0.01086957 1.0 0.02173913 0.02173913 -0.02173913 1.0 0.03260870 0.03260870 -0.03260870 1.0 0.04347826 0.04347826 -0.04347826 1.0 0.05434783 0.05434783 -0.05434783 1.0 0.06521739 0.06521739 -0.06521739 1.0 0.07608696 0.07608696 -0.07608696 1.0 0.08695652 0.08695652 -0.08695652 1.0 0.09782609 0.09782609 -0.09782609 1.0 0.10869565 0.10869565 -0.10869565 1.0 0.11956522 0.11956522 -0.11956522 1.0 0.13043478 0.13043478 -0.13043478 1.0 0.14130435 0.14130435 -0.14130435 1.0 0.15217391 0.15217391 -0.15217391 1.0 0.16304348 0.16304348 -0.16304348 1.0 0.17391304 0.17391304 -0.17391304 1.0 0.18478261 0.18478261 -0.18478261 1.0 0.19565217 0.19565217 -0.19565217 1.0 0.20652174 0.20652174 -0.20652174 1.0 0.21739130 0.21739130 -0.21739130 1.0 0.22826087 0.22826087 -0.22826087 1.0 0.23913043 0.23913043 -0.23913043 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26086957 0.26086957 -0.26086957 1.0 0.27173913 0.27173913 -0.27173913 1.0 0.28260870 0.28260870 -0.28260870 1.0 0.29347826 0.29347826 -0.29347826 1.0 0.30434783 0.30434783 -0.30434783 1.0 0.31521739 0.31521739 -0.31521739 1.0 0.32608696 0.32608696 -0.32608696 1.0 0.33695652 0.33695652 -0.33695652 1.0 0.34782609 0.34782609 -0.34782609 1.0 0.35869565 0.35869565 -0.35869565 1.0 0.36956522 0.36956522 -0.36956522 1.0 0.38043478 0.38043478 -0.38043478 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.40217391 0.40217391 -0.40217391 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.42391304 0.42391304 -0.42391304 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.44565217 0.44565217 -0.44565217 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.46739130 0.46739130 -0.46739130 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.48913043 0.48913043 -0.48913043 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49312500 0.50687500 -0.49312500 1.0 0.48625000 0.51375000 -0.48625000 1.0 0.47937500 0.52062500 -0.47937500 1.0 0.47250000 0.52750000 -0.47250000 1.0 0.46562500 0.53437500 -0.46562500 1.0 0.45875000 0.54125000 -0.45875000 1.0 0.45187500 0.54812500 -0.45187500 1.0 0.44500000 0.55500000 -0.44500000 1.0 0.43812500 0.56187500 -0.43812500 1.0 0.43125000 0.56875000 -0.43125000 1.0 0.42437500 0.57562500 -0.42437500 1.0 0.41750000 0.58250000 -0.41750000 1.0 0.41062500 0.58937500 -0.41062500 1.0 0.40375000 0.59625000 -0.40375000 1.0 0.39687500 0.60312500 -0.39687500 1.0 0.39000000 0.61000000 -0.39000000 1.0 0.38312500 0.61687500 -0.38312500 1.0 0.37625000 0.62375000 -0.37625000 1.0 0.36937500 0.63062500 -0.36937500 1.0 0.36250000 0.63750000 -0.36250000 1.0 0.35562500 0.64437500 -0.35562500 1.0 0.35562500 0.64437500 -0.35562500 1.0 0.34292411 0.63921875 -0.34292411 1.0 0.33022321 0.63406250 -0.33022321 1.0 0.31752232 0.62890625 -0.31752232 1.0 0.30482143 0.62375000 -0.30482143 1.0 0.29212054 0.61859375 -0.29212054 1.0 0.27941964 0.61343750 -0.27941964 1.0 0.26671875 0.60828125 -0.26671875 1.0 0.25401786 0.60312500 -0.25401786 1.0 0.24131696 0.59796875 -0.24131696 1.0 0.22861607 0.59281250 -0.22861607 1.0 0.21591518 0.58765625 -0.21591518 1.0 0.20321429 0.58250000 -0.20321429 1.0 0.19051339 0.57734375 -0.19051339 1.0 0.17781250 0.57218750 -0.17781250 1.0 0.16511161 0.56703125 -0.16511161 1.0 0.15241071 0.56187500 -0.15241071 1.0 0.13970982 0.55671875 -0.13970982 1.0 0.12700893 0.55156250 -0.12700893 1.0 0.11430804 0.54640625 -0.11430804 1.0 0.10160714 0.54125000 -0.10160714 1.0 0.08890625 0.53609375 -0.08890625 1.0 0.07620536 0.53093750 -0.07620536 1.0 0.06350446 0.52578125 -0.06350446 1.0 0.05080357 0.52062500 -0.05080357 1.0 0.03810268 0.51546875 -0.03810268 1.0 0.02540179 0.51031250 -0.02540179 1.0 0.01270089 0.50515625 -0.01270089 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00694444 0.49305556 0.00694444 1.0 0.01388889 0.48611111 0.01388889 1.0 0.02083333 0.47916667 0.02083333 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03472222 0.46527778 0.03472222 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04861111 0.45138889 0.04861111 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06250000 0.43750000 0.06250000 1.0 0.06944444 0.43055556 0.06944444 1.0 0.07638889 0.42361111 0.07638889 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09027778 0.40972222 0.09027778 1.0 0.09722222 0.40277778 0.09722222 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11111111 0.38888889 0.11111111 1.0 0.11805556 0.38194444 0.11805556 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13194444 0.36805556 0.13194444 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15277778 0.34722222 0.15277778 1.0 0.15972222 0.34027778 0.15972222 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17361111 0.32638889 0.17361111 1.0 0.18055556 0.31944444 0.18055556 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20138889 0.29861111 0.20138889 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21527778 0.28472222 0.21527778 1.0 0.22222222 0.27777778 0.22222222 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23611111 0.26388889 0.23611111 1.0 0.24305556 0.25694444 0.24305556 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25806452 0.25806452 0.23512097 1.0 0.26612903 0.26612903 0.22024194 1.0 0.27419355 0.27419355 0.20536290 1.0 0.28225806 0.28225806 0.19048387 1.0 0.29032258 0.29032258 0.17560484 1.0 0.29838710 0.29838710 0.16072581 1.0 0.30645161 0.30645161 0.14584677 1.0 0.31451613 0.31451613 0.13096774 1.0 0.32258065 0.32258065 0.11608871 1.0 0.33064516 0.33064516 0.10120968 1.0 0.33870968 0.33870968 0.08633065 1.0 0.34677419 0.34677419 0.07145161 1.0 0.35483871 0.35483871 0.05657258 1.0 0.36290323 0.36290323 0.04169355 1.0 0.37096774 0.37096774 0.02681452 1.0 0.37903226 0.37903226 0.01193548 1.0 0.38709677 0.38709677 -0.00294355 1.0 0.39516129 0.39516129 -0.01782258 1.0 0.40322581 0.40322581 -0.03270161 1.0 0.41129032 0.41129032 -0.04758065 1.0 0.41935484 0.41935484 -0.06245968 1.0 0.42741935 0.42741935 -0.07733871 1.0 0.43548387 0.43548387 -0.09221774 1.0 0.44354839 0.44354839 -0.10709677 1.0 0.45161290 0.45161290 -0.12197581 1.0 0.45967742 0.45967742 -0.13685484 1.0 0.46774194 0.46774194 -0.15173387 1.0 0.47580645 0.47580645 -0.16661290 1.0 0.48387097 0.48387097 -0.18149194 1.0 0.49193548 0.49193548 -0.19637097 1.0 0.50000000 0.50000000 -0.21125000 1.0 0.50000000 0.50000000 -0.21125000 1.0 0.50000000 0.50000000 -0.22120690 1.0 0.50000000 0.50000000 -0.23116379 1.0 0.50000000 0.50000000 -0.24112069 1.0 0.50000000 0.50000000 -0.25107759 1.0 0.50000000 0.50000000 -0.26103448 1.0 0.50000000 0.50000000 -0.27099138 1.0 0.50000000 0.50000000 -0.28094828 1.0 0.50000000 0.50000000 -0.29090517 1.0 0.50000000 0.50000000 -0.30086207 1.0 0.50000000 0.50000000 -0.31081897 1.0 0.50000000 0.50000000 -0.32077586 1.0 0.50000000 0.50000000 -0.33073276 1.0 0.50000000 0.50000000 -0.34068966 1.0 0.50000000 0.50000000 -0.35064655 1.0 0.50000000 0.50000000 -0.36060345 1.0 0.50000000 0.50000000 -0.37056034 1.0 0.50000000 0.50000000 -0.38051724 1.0 0.50000000 0.50000000 -0.39047414 1.0 0.50000000 0.50000000 -0.40043103 1.0 0.50000000 0.50000000 -0.41038793 1.0 0.50000000 0.50000000 -0.42034483 1.0 0.50000000 0.50000000 -0.43030172 1.0 0.50000000 0.50000000 -0.44025862 1.0 0.50000000 0.50000000 -0.45021552 1.0 0.50000000 0.50000000 -0.46017241 1.0 0.50000000 0.50000000 -0.47012931 1.0 0.50000000 0.50000000 -0.48008621 1.0 0.50000000 0.50000000 -0.49004310 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01086957 0.01086957 0.48913043 1.0 0.02173913 0.02173913 0.47826087 1.0 0.03260870 0.03260870 0.46739130 1.0 0.04347826 0.04347826 0.45652174 1.0 0.05434783 0.05434783 0.44565217 1.0 0.06521739 0.06521739 0.43478261 1.0 0.07608696 0.07608696 0.42391304 1.0 0.08695652 0.08695652 0.41304348 1.0 0.09782609 0.09782609 0.40217391 1.0 0.10869565 0.10869565 0.39130435 1.0 0.11956522 0.11956522 0.38043478 1.0 0.13043478 0.13043478 0.36956522 1.0 0.14130435 0.14130435 0.35869565 1.0 0.15217391 0.15217391 0.34782609 1.0 0.16304348 0.16304348 0.33695652 1.0 0.17391304 0.17391304 0.32608696 1.0 0.18478261 0.18478261 0.31521739 1.0 0.19565217 0.19565217 0.30434783 1.0 0.20652174 0.20652174 0.29347826 1.0 0.21739130 0.21739130 0.28260870 1.0 0.22826087 0.22826087 0.27173913 1.0 0.23913043 0.23913043 0.26086957 1.0 0.25000000 0.25000000 0.25000000 1.0