! Pwscf input file created with ciftopw.py ! Compound: SrNiSn3 &control calculation = 'bands' prefix = 'SrNiSn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0746540800584725 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7248465491312206 celldm(5) = -0.7248465491312206 celldm(6) = 0.4496930982624415 nat = 5 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 310 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01063830 1.0 0.00000000 -0.00000000 0.02127660 1.0 0.00000000 -0.00000000 0.03191489 1.0 0.00000000 -0.00000000 0.04255319 1.0 0.00000000 -0.00000000 0.05319149 1.0 0.00000000 -0.00000000 0.06382979 1.0 0.00000000 0.00000000 0.07446809 1.0 0.00000000 -0.00000000 0.08510638 1.0 0.00000000 -0.00000000 0.09574468 1.0 0.00000000 -0.00000000 0.10638298 1.0 0.00000000 -0.00000000 0.11702128 1.0 0.00000000 -0.00000000 0.12765957 1.0 0.00000000 0.00000000 0.13829787 1.0 0.00000000 0.00000000 0.14893617 1.0 0.00000000 -0.00000000 0.15957447 1.0 0.00000000 -0.00000000 0.17021277 1.0 0.00000000 -0.00000000 0.18085106 1.0 0.00000000 -0.00000000 0.19148936 1.0 0.00000000 -0.00000000 0.20212766 1.0 0.00000000 -0.00000000 0.21276596 1.0 0.00000000 0.00000000 0.22340426 1.0 0.00000000 -0.00000000 0.23404255 1.0 0.00000000 -0.00000000 0.24468085 1.0 0.00000000 -0.00000000 0.25531915 1.0 0.00000000 -0.00000000 0.26595745 1.0 0.00000000 0.00000000 0.27659574 1.0 0.00000000 0.00000000 0.28723404 1.0 0.00000000 0.00000000 0.29787234 1.0 0.00000000 -0.00000000 0.30851064 1.0 0.00000000 -0.00000000 0.31914894 1.0 0.00000000 -0.00000000 0.32978723 1.0 0.00000000 -0.00000000 0.34042553 1.0 0.00000000 0.00000000 0.35106383 1.0 0.00000000 -0.00000000 0.36170213 1.0 0.00000000 -0.00000000 0.37234043 1.0 0.00000000 -0.00000000 0.38297872 1.0 0.00000000 -0.00000000 0.39361702 1.0 0.00000000 -0.00000000 0.40425532 1.0 0.00000000 0.00000000 0.41489362 1.0 0.00000000 -0.00000000 0.42553191 1.0 0.00000000 -0.00000000 0.43617021 1.0 0.00000000 0.00000000 0.44680851 1.0 0.00000000 -0.00000000 0.45744681 1.0 0.00000000 -0.00000000 0.46808511 1.0 0.00000000 -0.00000000 0.47872340 1.0 0.00000000 -0.00000000 0.48936170 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01054451 0.01054451 0.50000000 1.0 -0.02108902 0.02108902 0.50000000 1.0 -0.03163353 0.03163353 0.50000000 1.0 -0.04217804 0.04217804 0.50000000 1.0 -0.05272255 0.05272255 0.50000000 1.0 -0.06326706 0.06326706 0.50000000 1.0 -0.07381157 0.07381157 0.50000000 1.0 -0.08435608 0.08435608 0.50000000 1.0 -0.09490059 0.09490059 0.50000000 1.0 -0.09490059 0.09490059 0.50000000 1.0 -0.10240243 0.10240243 0.49249816 1.0 -0.10990427 0.10990427 0.48499632 1.0 -0.11740611 0.11740611 0.47749448 1.0 -0.12490795 0.12490795 0.46999264 1.0 -0.13240979 0.13240979 0.46249080 1.0 -0.13991163 0.13991163 0.45498895 1.0 -0.14741347 0.14741347 0.44748711 1.0 -0.15491531 0.15491531 0.43998527 1.0 -0.16241716 0.16241716 0.43248343 1.0 -0.16991900 0.16991900 0.42498159 1.0 -0.17742084 0.17742084 0.41747975 1.0 -0.18492268 0.18492268 0.40997791 1.0 -0.19242452 0.19242452 0.40247607 1.0 -0.19992636 0.19992636 0.39497423 1.0 -0.20742820 0.20742820 0.38747239 1.0 -0.21493004 0.21493004 0.37997054 1.0 -0.22243188 0.22243188 0.37246870 1.0 -0.22993372 0.22993372 0.36496686 1.0 -0.23743557 0.23743557 0.35746502 1.0 -0.24493741 0.24493741 0.34996318 1.0 -0.25243925 0.25243925 0.34246134 1.0 -0.25994109 0.25994109 0.33495950 1.0 -0.26744293 0.26744293 0.32745766 1.0 -0.27494477 0.27494477 0.31995582 1.0 -0.28244661 0.28244661 0.31245398 1.0 -0.28994845 0.28994845 0.30495213 1.0 -0.29745029 0.29745029 0.29745029 1.0 -0.29745029 0.29745029 0.29745029 1.0 -0.29001404 0.29001404 0.29001404 1.0 -0.28257778 0.28257778 0.28257778 1.0 -0.27514152 0.27514152 0.27514152 1.0 -0.26770526 0.26770526 0.26770526 1.0 -0.26026901 0.26026901 0.26026901 1.0 -0.25283275 0.25283275 0.25283275 1.0 -0.24539649 0.24539649 0.24539649 1.0 -0.23796023 0.23796023 0.23796023 1.0 -0.23052398 0.23052398 0.23052398 1.0 -0.22308772 0.22308772 0.22308772 1.0 -0.21565146 0.21565146 0.21565146 1.0 -0.20821521 0.20821521 0.20821521 1.0 -0.20077895 0.20077895 0.20077895 1.0 -0.19334269 0.19334269 0.19334269 1.0 -0.18590643 0.18590643 0.18590643 1.0 -0.17847018 0.17847018 0.17847018 1.0 -0.17103392 0.17103392 0.17103392 1.0 -0.16359766 0.16359766 0.16359766 1.0 -0.15616140 0.15616140 0.15616140 1.0 -0.14872515 0.14872515 0.14872515 1.0 -0.14128889 0.14128889 0.14128889 1.0 -0.13385263 0.13385263 0.13385263 1.0 -0.12641637 0.12641637 0.12641637 1.0 -0.11898012 0.11898012 0.11898012 1.0 -0.11154386 0.11154386 0.11154386 1.0 -0.10410760 0.10410760 0.10410760 1.0 -0.09667135 0.09667135 0.09667135 1.0 -0.08923509 0.08923509 0.08923509 1.0 -0.08179883 0.08179883 0.08179883 1.0 -0.07436257 0.07436257 0.07436257 1.0 -0.06692632 0.06692632 0.06692632 1.0 -0.05949006 0.05949006 0.05949006 1.0 -0.05205380 0.05205380 0.05205380 1.0 -0.04461754 0.04461754 0.04461754 1.0 -0.03718129 0.03718129 0.03718129 1.0 -0.02974503 0.02974503 0.02974503 1.0 -0.02230877 0.02230877 0.02230877 1.0 -0.01487251 0.01487251 0.01487251 1.0 -0.00743626 0.00743626 0.00743626 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49249816 0.50750184 -0.49249816 1.0 0.48499632 0.51500368 -0.48499632 1.0 0.47749448 0.52250552 -0.47749448 1.0 0.46999264 0.53000736 -0.46999264 1.0 0.46249080 0.53750920 -0.46249080 1.0 0.45498895 0.54501105 -0.45498895 1.0 0.44748711 0.55251289 -0.44748711 1.0 0.43998527 0.56001473 -0.43998527 1.0 0.43248343 0.56751657 -0.43248343 1.0 0.42498159 0.57501841 -0.42498159 1.0 0.41747975 0.58252025 -0.41747975 1.0 0.40997791 0.59002209 -0.40997791 1.0 0.40247607 0.59752393 -0.40247607 1.0 0.39497423 0.60502577 -0.39497423 1.0 0.38747239 0.61252761 -0.38747239 1.0 0.37997054 0.62002946 -0.37997054 1.0 0.37246870 0.62753130 -0.37246870 1.0 0.36496686 0.63503314 -0.36496686 1.0 0.35746502 0.64253498 -0.35746502 1.0 0.34996318 0.65003682 -0.34996318 1.0 0.34246134 0.65753866 -0.34246134 1.0 0.33495950 0.66504050 -0.33495950 1.0 0.32745766 0.67254234 -0.32745766 1.0 0.31995582 0.68004418 -0.31995582 1.0 0.31245398 0.68754602 -0.31245398 1.0 0.30495213 0.69504787 -0.30495213 1.0 0.29745029 0.70254971 -0.29745029 1.0 0.29745029 0.70254971 -0.29745029 1.0 0.27885965 0.68989035 -0.27885965 1.0 0.26026901 0.67723099 -0.26026901 1.0 0.24167836 0.66457164 -0.24167836 1.0 0.22308772 0.65191228 -0.22308772 1.0 0.20449708 0.63925292 -0.20449708 1.0 0.18590643 0.62659357 -0.18590643 1.0 0.16731579 0.61393421 -0.16731579 1.0 0.14872515 0.60127485 -0.14872515 1.0 0.13013450 0.58861550 -0.13013450 1.0 0.11154386 0.57595614 -0.11154386 1.0 0.09295322 0.56329678 -0.09295322 1.0 0.07436257 0.55063743 -0.07436257 1.0 0.05577193 0.53797807 -0.05577193 1.0 0.03718129 0.52531871 -0.03718129 1.0 0.01859064 0.51265936 -0.01859064 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00735294 0.49264706 0.00735294 1.0 0.01470588 0.48529412 0.01470588 1.0 0.02205882 0.47794118 0.02205882 1.0 0.02941176 0.47058824 0.02941176 1.0 0.03676471 0.46323529 0.03676471 1.0 0.04411765 0.45588235 0.04411765 1.0 0.05147059 0.44852941 0.05147059 1.0 0.05882353 0.44117647 0.05882353 1.0 0.06617647 0.43382353 0.06617647 1.0 0.07352941 0.42647059 0.07352941 1.0 0.08088235 0.41911765 0.08088235 1.0 0.08823529 0.41176471 0.08823529 1.0 0.09558824 0.40441176 0.09558824 1.0 0.10294118 0.39705882 0.10294118 1.0 0.11029412 0.38970588 0.11029412 1.0 0.11764706 0.38235294 0.11764706 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13235294 0.36764706 0.13235294 1.0 0.13970588 0.36029412 0.13970588 1.0 0.14705882 0.35294118 0.14705882 1.0 0.15441176 0.34558824 0.15441176 1.0 0.16176471 0.33823529 0.16176471 1.0 0.16911765 0.33088235 0.16911765 1.0 0.17647059 0.32352941 0.17647059 1.0 0.18382353 0.31617647 0.18382353 1.0 0.19117647 0.30882353 0.19117647 1.0 0.19852941 0.30147059 0.19852941 1.0 0.20588235 0.29411765 0.20588235 1.0 0.21323529 0.28676471 0.21323529 1.0 0.22058824 0.27941176 0.22058824 1.0 0.22794118 0.27205882 0.22794118 1.0 0.23529412 0.26470588 0.23529412 1.0 0.24264706 0.25735294 0.24264706 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26470588 0.26470588 0.22971173 1.0 0.27941176 0.27941176 0.20942346 1.0 0.29411765 0.29411765 0.18913519 1.0 0.30882353 0.30882353 0.16884692 1.0 0.32352941 0.32352941 0.14855865 1.0 0.33823529 0.33823529 0.12827038 1.0 0.35294118 0.35294118 0.10798211 1.0 0.36764706 0.36764706 0.08769384 1.0 0.38235294 0.38235294 0.06740557 1.0 0.39705882 0.39705882 0.04711730 1.0 0.41176471 0.41176471 0.02682903 1.0 0.42647059 0.42647059 0.00654076 1.0 0.44117647 0.44117647 -0.01374751 1.0 0.45588235 0.45588235 -0.03403578 1.0 0.47058824 0.47058824 -0.05432405 1.0 0.48529412 0.48529412 -0.07461232 1.0 0.50000000 0.50000000 -0.09490059 1.0 0.50000000 0.50000000 -0.09490059 1.0 0.50000000 0.50000000 -0.10556110 1.0 0.50000000 0.50000000 -0.11622161 1.0 0.50000000 0.50000000 -0.12688212 1.0 0.50000000 0.50000000 -0.13754263 1.0 0.50000000 0.50000000 -0.14820314 1.0 0.50000000 0.50000000 -0.15886365 1.0 0.50000000 0.50000000 -0.16952416 1.0 0.50000000 0.50000000 -0.18018467 1.0 0.50000000 0.50000000 -0.19084518 1.0 0.50000000 0.50000000 -0.20150570 1.0 0.50000000 0.50000000 -0.21216621 1.0 0.50000000 0.50000000 -0.22282672 1.0 0.50000000 0.50000000 -0.23348723 1.0 0.50000000 0.50000000 -0.24414774 1.0 0.50000000 0.50000000 -0.25480825 1.0 0.50000000 0.50000000 -0.26546876 1.0 0.50000000 0.50000000 -0.27612927 1.0 0.50000000 0.50000000 -0.28678978 1.0 0.50000000 0.50000000 -0.29745029 1.0 0.50000000 0.50000000 -0.30811080 1.0 0.50000000 0.50000000 -0.31877132 1.0 0.50000000 0.50000000 -0.32943183 1.0 0.50000000 0.50000000 -0.34009234 1.0 0.50000000 0.50000000 -0.35075285 1.0 0.50000000 0.50000000 -0.36141336 1.0 0.50000000 0.50000000 -0.37207387 1.0 0.50000000 0.50000000 -0.38273438 1.0 0.50000000 0.50000000 -0.39339489 1.0 0.50000000 0.50000000 -0.40405540 1.0 0.50000000 0.50000000 -0.41471591 1.0 0.50000000 0.50000000 -0.42537642 1.0 0.50000000 0.50000000 -0.43603693 1.0 0.50000000 0.50000000 -0.44669745 1.0 0.50000000 0.50000000 -0.45735796 1.0 0.50000000 0.50000000 -0.46801847 1.0 0.50000000 0.50000000 -0.47867898 1.0 0.50000000 0.50000000 -0.48933949 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0