! Pwscf input file created with pymatgen.py ! Compound: GeTe &control calculation = 'bands' prefix = 'GeTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0899169589090008 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5246101135853394 celldm(5) = 0.5246101135853394 celldm(6) = 0.5246101135853394 nat = 2 ntyp = 2 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.07608696 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.09782609 0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.11956522 -0.00000000 -0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.14130435 0.00000000 0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.16304348 0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.18478261 0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.20652174 0.00000000 0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.22826087 0.00000000 0.00000000 1.0 0.23913043 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.27173913 -0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.29347826 0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.31521739 -0.00000000 -0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.33695652 0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.35869565 -0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.38043478 0.00000000 0.00000000 1.0 0.39130435 0.00000000 0.00000000 1.0 0.40217391 -0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.42391304 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.44565217 -0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.46739130 0.00000000 0.00000000 1.0 0.47826087 -0.00000000 -0.00000000 1.0 0.48913043 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00659447 -0.00659447 1.0 0.50000000 0.01318893 -0.01318893 1.0 0.50000000 0.01978340 -0.01978340 1.0 0.50000000 0.02637786 -0.02637786 1.0 0.50000000 0.03297233 -0.03297233 1.0 0.50000000 0.03956680 -0.03956680 1.0 0.50000000 0.04616126 -0.04616126 1.0 0.50000000 0.05275573 -0.05275573 1.0 0.50000000 0.05935020 -0.05935020 1.0 0.50000000 0.06594466 -0.06594466 1.0 0.50000000 0.07253913 -0.07253913 1.0 0.50000000 0.07913359 -0.07913359 1.0 0.50000000 0.08572806 -0.08572806 1.0 0.50000000 0.09232253 -0.09232253 1.0 0.50000000 0.09891699 -0.09891699 1.0 0.50000000 0.10551146 -0.10551146 1.0 0.50000000 0.11210593 -0.11210593 1.0 0.50000000 0.11870039 -0.11870039 1.0 0.50000000 0.12529486 -0.12529486 1.0 0.50000000 0.13188932 -0.13188932 1.0 0.50000000 0.13848379 -0.13848379 1.0 0.50000000 0.14507826 -0.14507826 1.0 0.50000000 0.15167272 -0.15167272 1.0 0.50000000 0.15826719 -0.15826719 1.0 0.50000000 0.16486165 -0.16486165 1.0 0.50000000 0.17145612 -0.17145612 1.0 0.50000000 0.17805059 -0.17805059 1.0 0.50000000 0.18464505 -0.18464505 1.0 0.50000000 0.19123952 -0.19123952 1.0 0.50000000 0.19783399 -0.19783399 1.0 0.50000000 0.20442845 -0.20442845 1.0 0.50000000 0.21102292 -0.21102292 1.0 0.50000000 0.21761738 -0.21761738 1.0 0.50000000 0.22421185 -0.22421185 1.0 0.50000000 0.23080632 -0.23080632 1.0 0.50000000 0.23740078 -0.23740078 1.0 0.50000000 0.24399525 -0.24399525 1.0 0.75600475 0.50000000 0.24399525 1.0 0.74944053 0.50000000 0.25055947 1.0 0.74287630 0.50000000 0.25712370 1.0 0.73631208 0.50000000 0.26368792 1.0 0.72974785 0.50000000 0.27025215 1.0 0.72318363 0.50000000 0.27681637 1.0 0.71661940 0.50000000 0.28338060 1.0 0.71005518 0.50000000 0.28994482 1.0 0.70349096 0.50000000 0.29650904 1.0 0.69692673 0.50000000 0.30307327 1.0 0.69036251 0.50000000 0.30963749 1.0 0.68379828 0.50000000 0.31620172 1.0 0.67723406 0.50000000 0.32276594 1.0 0.67066983 0.50000000 0.32933017 1.0 0.66410561 0.50000000 0.33589439 1.0 0.65754139 0.50000000 0.34245861 1.0 0.65097716 0.50000000 0.34902284 1.0 0.64441294 0.50000000 0.35558706 1.0 0.63784871 0.50000000 0.36215129 1.0 0.63128449 0.50000000 0.36871551 1.0 0.62472026 0.50000000 0.37527974 1.0 0.61815604 0.50000000 0.38184396 1.0 0.61159181 0.50000000 0.38840819 1.0 0.60502759 0.50000000 0.39497241 1.0 0.59846337 0.50000000 0.40153663 1.0 0.59189914 0.50000000 0.40810086 1.0 0.58533492 0.50000000 0.41466508 1.0 0.57877069 0.50000000 0.42122931 1.0 0.57220647 0.50000000 0.42779353 1.0 0.56564224 0.50000000 0.43435776 1.0 0.55907802 0.50000000 0.44092198 1.0 0.55251380 0.50000000 0.44748620 1.0 0.54594957 0.50000000 0.45405043 1.0 0.53938535 0.50000000 0.46061465 1.0 0.53282112 0.50000000 0.46717888 1.0 0.52625690 0.50000000 0.47374310 1.0 0.51969267 0.50000000 0.48030733 1.0 0.51312845 0.50000000 0.48687155 1.0 0.50656422 0.50000000 0.49343578 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48888889 0.48888889 0.48888889 1.0 0.47777778 0.47777778 0.47777778 1.0 0.46666667 0.46666667 0.46666667 1.0 0.45555556 0.45555556 0.45555556 1.0 0.44444444 0.44444444 0.44444444 1.0 0.43333333 0.43333333 0.43333333 1.0 0.42222222 0.42222222 0.42222222 1.0 0.41111111 0.41111111 0.41111111 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37777778 0.37777778 0.37777778 1.0 0.36666667 0.36666667 0.36666667 1.0 0.35555556 0.35555556 0.35555556 1.0 0.34444444 0.34444444 0.34444444 1.0 0.33333333 0.33333333 0.33333333 1.0 0.32222222 0.32222222 0.32222222 1.0 0.31111111 0.31111111 0.31111111 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28888889 0.28888889 0.28888889 1.0 0.27777778 0.27777778 0.27777778 1.0 0.26666667 0.26666667 0.26666667 1.0 0.25555556 0.25555556 0.25555556 1.0 0.24444444 0.24444444 0.24444444 1.0 0.23333333 0.23333333 0.23333333 1.0 0.22222222 0.22222222 0.22222222 1.0 0.21111111 0.21111111 0.21111111 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18888889 0.18888889 0.18888889 1.0 0.17777778 0.17777778 0.17777778 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15555556 0.15555556 0.15555556 1.0 0.14444444 0.14444444 0.14444444 1.0 0.13333333 0.13333333 0.13333333 1.0 0.12222222 0.12222222 0.12222222 1.0 0.11111111 0.11111111 0.11111111 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08888889 0.08888889 0.08888889 1.0 0.07777778 0.07777778 0.07777778 1.0 0.06666667 0.06666667 0.06666667 1.0 0.05555556 0.05555556 0.05555556 1.0 0.04444444 0.04444444 0.04444444 1.0 0.03333333 0.03333333 0.03333333 1.0 0.02222222 0.02222222 0.02222222 1.0 0.01111111 0.01111111 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00664281 -0.00000000 -0.00664281 1.0 0.01328563 -0.00000000 -0.01328563 1.0 0.01992844 0.00000000 -0.01992844 1.0 0.02657126 -0.00000000 -0.02657126 1.0 0.03321407 0.00000000 -0.03321407 1.0 0.03985689 0.00000000 -0.03985689 1.0 0.04649970 -0.00000000 -0.04649970 1.0 0.05314252 -0.00000000 -0.05314252 1.0 0.05978533 0.00000000 -0.05978533 1.0 0.06642815 0.00000000 -0.06642815 1.0 0.07307096 -0.00000000 -0.07307096 1.0 0.07971378 0.00000000 -0.07971378 1.0 0.08635659 0.00000000 -0.08635659 1.0 0.09299941 -0.00000000 -0.09299941 1.0 0.09964222 -0.00000000 -0.09964222 1.0 0.10628504 -0.00000000 -0.10628504 1.0 0.11292785 -0.00000000 -0.11292785 1.0 0.11957067 0.00000000 -0.11957067 1.0 0.12621348 -0.00000000 -0.12621348 1.0 0.13285629 0.00000000 -0.13285629 1.0 0.13949911 0.00000000 -0.13949911 1.0 0.14614192 -0.00000000 -0.14614192 1.0 0.15278474 -0.00000000 -0.15278474 1.0 0.15942755 0.00000000 -0.15942755 1.0 0.16607037 -0.00000000 -0.16607037 1.0 0.17271318 0.00000000 -0.17271318 1.0 0.17935600 0.00000000 -0.17935600 1.0 0.18599881 -0.00000000 -0.18599881 1.0 0.19264163 -0.00000000 -0.19264163 1.0 0.19928444 -0.00000000 -0.19928444 1.0 0.20592726 -0.00000000 -0.20592726 1.0 0.21257007 -0.00000000 -0.21257007 1.0 0.21921289 -0.00000000 -0.21921289 1.0 0.22585570 -0.00000000 -0.22585570 1.0 0.23249852 -0.00000000 -0.23249852 1.0 0.23914133 0.00000000 -0.23914133 1.0 0.24578414 -0.00000000 -0.24578414 1.0 0.25242696 -0.00000000 -0.25242696 1.0 0.25906977 -0.00000000 -0.25906977 1.0 0.26571259 0.00000000 -0.26571259 1.0 0.27235540 -0.00000000 -0.27235540 1.0 0.27899822 0.00000000 -0.27899822 1.0 0.28564103 -0.00000000 -0.28564103 1.0 0.29228385 -0.00000000 -0.29228385 1.0 0.29892666 0.00000000 -0.29892666 1.0 0.30556948 -0.00000000 -0.30556948 1.0 0.31221229 -0.00000000 -0.31221229 1.0 0.31885511 0.00000000 -0.31885511 1.0 0.32549792 0.00000000 -0.32549792 1.0 0.33214074 -0.00000000 -0.33214074 1.0 0.33878355 -0.00000000 -0.33878355 1.0 0.34542637 0.00000000 -0.34542637 1.0 0.35206918 -0.00000000 -0.35206918 1.0 0.35871200 0.00000000 -0.35871200 1.0 0.36535481 -0.00000000 -0.36535481 1.0 0.37199762 -0.00000000 -0.37199762 1.0 0.62800238 0.37199762 0.00000000 1.0 0.62160226 0.37839774 0.00000000 1.0 0.61520214 0.38479786 0.00000000 1.0 0.60880202 0.39119798 0.00000000 1.0 0.60240190 0.39759810 0.00000000 1.0 0.59600178 0.40399822 0.00000000 1.0 0.58960166 0.41039834 0.00000000 1.0 0.58320154 0.41679846 0.00000000 1.0 0.57680143 0.42319857 0.00000000 1.0 0.57040131 0.42959869 0.00000000 1.0 0.56400119 0.43599881 0.00000000 1.0 0.55760107 0.44239893 0.00000000 1.0 0.55120095 0.44879905 0.00000000 1.0 0.54480083 0.45519917 0.00000000 1.0 0.53840071 0.46159929 0.00000000 1.0 0.53200059 0.46799941 0.00000000 1.0 0.52560048 0.47439952 0.00000000 1.0 0.51920036 0.48079964 0.00000000 1.0 0.51280024 0.48719976 0.00000000 1.0 0.50640012 0.49359988 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50711124 0.50711124 0.01355529 1.0 0.51422249 0.51422249 0.02711058 1.0 0.52133373 0.52133373 0.04066587 1.0 0.52844497 0.52844497 0.05422117 1.0 0.53555622 0.53555622 0.06777646 1.0 0.54266746 0.54266746 0.08133175 1.0 0.54977870 0.54977870 0.09488704 1.0 0.55688994 0.55688994 0.10844233 1.0 0.56400119 0.56400119 0.12199762 1.0 0.57111243 0.57111243 0.13555292 1.0 0.57822367 0.57822367 0.14910821 1.0 0.58533492 0.58533492 0.16266350 1.0 0.59244616 0.59244616 0.17621879 1.0 0.59955740 0.59955740 0.18977408 1.0 0.60666865 0.60666865 0.20332937 1.0 0.61377989 0.61377989 0.21688467 1.0 0.62089113 0.62089113 0.23043996 1.0 0.62800238 0.62800238 0.24399525 1.0 0.62800238 0.62800238 0.24399525 1.0 0.62423760 0.62423760 0.25152480 1.0 0.62047282 0.62047282 0.25905435 1.0 0.61670805 0.61670805 0.26658390 1.0 0.61294327 0.61294327 0.27411346 1.0 0.60917850 0.60917850 0.28164301 1.0 0.60541372 0.60541372 0.28917256 1.0 0.60164895 0.60164895 0.29670211 1.0 0.59788417 0.59788417 0.30423166 1.0 0.59411939 0.59411939 0.31176121 1.0 0.59035462 0.59035462 0.31929076 1.0 0.58658984 0.58658984 0.32682032 1.0 0.58282507 0.58282507 0.33434987 1.0 0.57906029 0.57906029 0.34187942 1.0 0.57529551 0.57529551 0.34940897 1.0 0.57153074 0.57153074 0.35693852 1.0 0.56776596 0.56776596 0.36446807 1.0 0.56400119 0.56400119 0.37199762 1.0 0.56023641 0.56023641 0.37952718 1.0 0.55647164 0.55647164 0.38705673 1.0 0.55270686 0.55270686 0.39458628 1.0 0.54894208 0.54894208 0.40211583 1.0 0.54517731 0.54517731 0.40964538 1.0 0.54141253 0.54141253 0.41717493 1.0 0.53764776 0.53764776 0.42470449 1.0 0.53388298 0.53388298 0.43223404 1.0 0.53011821 0.53011821 0.43976359 1.0 0.52635343 0.52635343 0.44729314 1.0 0.52258865 0.52258865 0.45482269 1.0 0.51882388 0.51882388 0.46235224 1.0 0.51505910 0.51505910 0.46988179 1.0 0.51129433 0.51129433 0.47741135 1.0 0.50752955 0.50752955 0.48494090 1.0 0.50376478 0.50376478 0.49247045 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50800015 0.01162493 0.01162493 1.0 0.51600030 0.02324985 0.02324985 1.0 0.52400045 0.03487478 0.03487478 1.0 0.53200059 0.04649970 0.04649970 1.0 0.54000074 0.05812463 0.05812463 1.0 0.54800089 0.06974955 0.06974955 1.0 0.55600104 0.08137448 0.08137448 1.0 0.56400119 0.09299941 0.09299941 1.0 0.57200134 0.10462433 0.10462433 1.0 0.58000148 0.11624926 0.11624926 1.0 0.58800163 0.12787418 0.12787418 1.0 0.59600178 0.13949911 0.13949911 1.0 0.60400193 0.15112403 0.15112403 1.0 0.61200208 0.16274896 0.16274896 1.0 0.62000223 0.17437389 0.17437389 1.0 0.62800238 0.18599881 0.18599881 1.0 0.63600252 0.19762374 0.19762374 1.0 0.64400267 0.20924866 0.20924866 1.0 0.65200282 0.22087359 0.22087359 1.0 0.66000297 0.23249852 0.23249852 1.0 0.66800312 0.24412344 0.24412344 1.0 0.67600327 0.25574837 0.25574837 1.0 0.68400341 0.26737329 0.26737329 1.0 0.69200356 0.27899822 0.27899822 1.0 0.70000371 0.29062314 0.29062314 1.0 0.70800386 0.30224807 0.30224807 1.0 0.71600401 0.31387300 0.31387300 1.0 0.72400416 0.32549792 0.32549792 1.0 0.73200431 0.33712285 0.33712285 1.0 0.74000445 0.34874777 0.34874777 1.0 0.74800460 0.36037270 0.36037270 1.0 0.75600475 0.37199762 0.37199762 1.0