! Pwscf input file created with pymatgen.py ! Compound: TlAs &control calculation = 'bands' prefix = 'TlAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4984740705444182 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000003 nat = 2 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 211.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.01000000 1.0 0.02000000 0.00000000 0.02000000 1.0 0.03000000 0.00000000 0.03000000 1.0 0.04000000 0.00000000 0.04000000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.06000000 0.00000000 0.06000000 1.0 0.07000000 0.00000000 0.07000000 1.0 0.08000000 0.00000000 0.08000000 1.0 0.09000000 0.00000000 0.09000000 1.0 0.10000000 0.00000000 0.10000000 1.0 0.11000000 0.00000000 0.11000000 1.0 0.12000000 0.00000000 0.12000000 1.0 0.13000000 0.00000000 0.13000000 1.0 0.14000000 0.00000000 0.14000000 1.0 0.15000000 0.00000000 0.15000000 1.0 0.16000000 0.00000000 0.16000000 1.0 0.17000000 0.00000000 0.17000000 1.0 0.18000000 0.00000000 0.18000000 1.0 0.19000000 0.00000000 0.19000000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.21000000 0.00000000 0.21000000 1.0 0.22000000 0.00000000 0.22000000 1.0 0.23000000 0.00000000 0.23000000 1.0 0.24000000 0.00000000 0.24000000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26000000 0.00000000 0.26000000 1.0 0.27000000 0.00000000 0.27000000 1.0 0.28000000 0.00000000 0.28000000 1.0 0.29000000 0.00000000 0.29000000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.31000000 0.00000000 0.31000000 1.0 0.32000000 0.00000000 0.32000000 1.0 0.33000000 0.00000000 0.33000000 1.0 0.34000000 0.00000000 0.34000000 1.0 0.35000000 0.00000000 0.35000000 1.0 0.36000000 0.00000000 0.36000000 1.0 0.37000000 0.00000000 0.37000000 1.0 0.38000000 0.00000000 0.38000000 1.0 0.39000000 0.00000000 0.39000000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.41000000 0.00000000 0.41000000 1.0 0.42000000 0.00000000 0.42000000 1.0 0.43000000 0.00000000 0.43000000 1.0 0.44000000 0.00000000 0.44000000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.46000000 0.00000000 0.46000000 1.0 0.47000000 0.00000000 0.47000000 1.0 0.48000000 0.00000000 0.48000000 1.0 0.49000000 0.00000000 0.49000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01000000 0.51000000 1.0 0.50000000 0.02000000 0.52000000 1.0 0.50000000 0.03000000 0.53000000 1.0 0.50000000 0.04000000 0.54000000 1.0 0.50000000 0.05000000 0.55000000 1.0 0.50000000 0.06000000 0.56000000 1.0 0.50000000 0.07000000 0.57000000 1.0 0.50000000 0.08000000 0.58000000 1.0 0.50000000 0.09000000 0.59000000 1.0 0.50000000 0.10000000 0.60000000 1.0 0.50000000 0.11000000 0.61000000 1.0 0.50000000 0.12000000 0.62000000 1.0 0.50000000 0.13000000 0.63000000 1.0 0.50000000 0.14000000 0.64000000 1.0 0.50000000 0.15000000 0.65000000 1.0 0.50000000 0.16000000 0.66000000 1.0 0.50000000 0.17000000 0.67000000 1.0 0.50000000 0.18000000 0.68000000 1.0 0.50000000 0.19000000 0.69000000 1.0 0.50000000 0.20000000 0.70000000 1.0 0.50000000 0.21000000 0.71000000 1.0 0.50000000 0.22000000 0.72000000 1.0 0.50000000 0.23000000 0.73000000 1.0 0.50000000 0.24000000 0.74000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.49305556 0.25694444 0.75000000 1.0 0.48611111 0.26388889 0.75000000 1.0 0.47916667 0.27083333 0.75000000 1.0 0.47222222 0.27777778 0.75000000 1.0 0.46527778 0.28472222 0.75000000 1.0 0.45833333 0.29166667 0.75000000 1.0 0.45138889 0.29861111 0.75000000 1.0 0.44444444 0.30555556 0.75000000 1.0 0.43750000 0.31250000 0.75000000 1.0 0.43055556 0.31944444 0.75000000 1.0 0.42361111 0.32638889 0.75000000 1.0 0.41666667 0.33333333 0.75000000 1.0 0.40972222 0.34027778 0.75000000 1.0 0.40277778 0.34722222 0.75000000 1.0 0.39583333 0.35416667 0.75000000 1.0 0.38888889 0.36111111 0.75000000 1.0 0.38194444 0.36805556 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36792453 0.36792453 0.73584906 1.0 0.36084906 0.36084906 0.72169811 1.0 0.35377358 0.35377358 0.70754717 1.0 0.34669811 0.34669811 0.69339623 1.0 0.33962264 0.33962264 0.67924528 1.0 0.33254717 0.33254717 0.66509434 1.0 0.32547170 0.32547170 0.65094340 1.0 0.31839623 0.31839623 0.63679245 1.0 0.31132075 0.31132075 0.62264151 1.0 0.30424528 0.30424528 0.60849057 1.0 0.29716981 0.29716981 0.59433962 1.0 0.29009434 0.29009434 0.58018868 1.0 0.28301887 0.28301887 0.56603774 1.0 0.27594340 0.27594340 0.55188679 1.0 0.26886792 0.26886792 0.53773585 1.0 0.26179245 0.26179245 0.52358491 1.0 0.25471698 0.25471698 0.50943396 1.0 0.24764151 0.24764151 0.49528302 1.0 0.24056604 0.24056604 0.48113208 1.0 0.23349057 0.23349057 0.46698113 1.0 0.22641509 0.22641509 0.45283019 1.0 0.21933962 0.21933962 0.43867925 1.0 0.21226415 0.21226415 0.42452830 1.0 0.20518868 0.20518868 0.41037736 1.0 0.19811321 0.19811321 0.39622642 1.0 0.19103774 0.19103774 0.38207547 1.0 0.18396226 0.18396226 0.36792453 1.0 0.17688679 0.17688679 0.35377358 1.0 0.16981132 0.16981132 0.33962264 1.0 0.16273585 0.16273585 0.32547170 1.0 0.15566038 0.15566038 0.31132075 1.0 0.14858491 0.14858491 0.29716981 1.0 0.14150943 0.14150943 0.28301887 1.0 0.13443396 0.13443396 0.26886792 1.0 0.12735849 0.12735849 0.25471698 1.0 0.12028302 0.12028302 0.24056604 1.0 0.11320755 0.11320755 0.22641509 1.0 0.10613208 0.10613208 0.21226415 1.0 0.09905660 0.09905660 0.19811321 1.0 0.09198113 0.09198113 0.18396226 1.0 0.08490566 0.08490566 0.16981132 1.0 0.07783019 0.07783019 0.15566038 1.0 0.07075472 0.07075472 0.14150943 1.0 0.06367925 0.06367925 0.12735849 1.0 0.05660377 0.05660377 0.11320755 1.0 0.04952830 0.04952830 0.09905660 1.0 0.04245283 0.04245283 0.08490566 1.0 0.03537736 0.03537736 0.07075472 1.0 0.02830189 0.02830189 0.05660377 1.0 0.02122642 0.02122642 0.04245283 1.0 0.01415094 0.01415094 0.02830189 1.0 0.00707547 0.00707547 0.01415094 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.01162791 0.01162791 1.0 0.02325581 0.02325581 0.02325581 1.0 0.03488372 0.03488372 0.03488372 1.0 0.04651163 0.04651163 0.04651163 1.0 0.05813953 0.05813953 0.05813953 1.0 0.06976744 0.06976744 0.06976744 1.0 0.08139535 0.08139535 0.08139535 1.0 0.09302326 0.09302326 0.09302326 1.0 0.10465116 0.10465116 0.10465116 1.0 0.11627907 0.11627907 0.11627907 1.0 0.12790698 0.12790698 0.12790698 1.0 0.13953488 0.13953488 0.13953488 1.0 0.15116279 0.15116279 0.15116279 1.0 0.16279070 0.16279070 0.16279070 1.0 0.17441860 0.17441860 0.17441860 1.0 0.18604651 0.18604651 0.18604651 1.0 0.19767442 0.19767442 0.19767442 1.0 0.20930233 0.20930233 0.20930233 1.0 0.22093023 0.22093023 0.22093023 1.0 0.23255814 0.23255814 0.23255814 1.0 0.24418605 0.24418605 0.24418605 1.0 0.25581395 0.25581395 0.25581395 1.0 0.26744186 0.26744186 0.26744186 1.0 0.27906977 0.27906977 0.27906977 1.0 0.29069767 0.29069767 0.29069767 1.0 0.30232558 0.30232558 0.30232558 1.0 0.31395349 0.31395349 0.31395349 1.0 0.32558140 0.32558140 0.32558140 1.0 0.33720930 0.33720930 0.33720930 1.0 0.34883721 0.34883721 0.34883721 1.0 0.36046512 0.36046512 0.36046512 1.0 0.37209302 0.37209302 0.37209302 1.0 0.38372093 0.38372093 0.38372093 1.0 0.39534884 0.39534884 0.39534884 1.0 0.40697674 0.40697674 0.40697674 1.0 0.41860465 0.41860465 0.41860465 1.0 0.43023256 0.43023256 0.43023256 1.0 0.44186047 0.44186047 0.44186047 1.0 0.45348837 0.45348837 0.45348837 1.0 0.46511628 0.46511628 0.46511628 1.0 0.47674419 0.47674419 0.47674419 1.0 0.48837209 0.48837209 0.48837209 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50403226 0.49193548 0.50403226 1.0 0.50806452 0.48387097 0.50806452 1.0 0.51209677 0.47580645 0.51209677 1.0 0.51612903 0.46774194 0.51612903 1.0 0.52016129 0.45967742 0.52016129 1.0 0.52419355 0.45161290 0.52419355 1.0 0.52822581 0.44354839 0.52822581 1.0 0.53225806 0.43548387 0.53225806 1.0 0.53629032 0.42741935 0.53629032 1.0 0.54032258 0.41935484 0.54032258 1.0 0.54435484 0.41129032 0.54435484 1.0 0.54838710 0.40322581 0.54838710 1.0 0.55241935 0.39516129 0.55241935 1.0 0.55645161 0.38709677 0.55645161 1.0 0.56048387 0.37903226 0.56048387 1.0 0.56451613 0.37096774 0.56451613 1.0 0.56854839 0.36290323 0.56854839 1.0 0.57258065 0.35483871 0.57258065 1.0 0.57661290 0.34677419 0.57661290 1.0 0.58064516 0.33870968 0.58064516 1.0 0.58467742 0.33064516 0.58467742 1.0 0.58870968 0.32258065 0.58870968 1.0 0.59274194 0.31451613 0.59274194 1.0 0.59677419 0.30645161 0.59677419 1.0 0.60080645 0.29838710 0.60080645 1.0 0.60483871 0.29032258 0.60483871 1.0 0.60887097 0.28225806 0.60887097 1.0 0.61290323 0.27419355 0.61290323 1.0 0.61693548 0.26612903 0.61693548 1.0 0.62096774 0.25806452 0.62096774 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61805556 0.25000000 0.63194444 1.0 0.61111111 0.25000000 0.63888889 1.0 0.60416667 0.25000000 0.64583333 1.0 0.59722222 0.25000000 0.65277778 1.0 0.59027778 0.25000000 0.65972222 1.0 0.58333333 0.25000000 0.66666667 1.0 0.57638889 0.25000000 0.67361111 1.0 0.56944444 0.25000000 0.68055556 1.0 0.56250000 0.25000000 0.68750000 1.0 0.55555556 0.25000000 0.69444444 1.0 0.54861111 0.25000000 0.70138889 1.0 0.54166667 0.25000000 0.70833333 1.0 0.53472222 0.25000000 0.71527778 1.0 0.52777778 0.25000000 0.72222222 1.0 0.52083333 0.25000000 0.72916667 1.0 0.51388889 0.25000000 0.73611111 1.0 0.50694444 0.25000000 0.74305556 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25714286 0.74285714 1.0 0.50000000 0.26428571 0.73571429 1.0 0.50000000 0.27142857 0.72857143 1.0 0.50000000 0.27857143 0.72142857 1.0 0.50000000 0.28571429 0.71428571 1.0 0.50000000 0.29285714 0.70714286 1.0 0.50000000 0.30000000 0.70000000 1.0 0.50000000 0.30714286 0.69285714 1.0 0.50000000 0.31428571 0.68571429 1.0 0.50000000 0.32142857 0.67857143 1.0 0.50000000 0.32857143 0.67142857 1.0 0.50000000 0.33571429 0.66428571 1.0 0.50000000 0.34285714 0.65714286 1.0 0.50000000 0.35000000 0.65000000 1.0 0.50000000 0.35714286 0.64285714 1.0 0.50000000 0.36428571 0.63571429 1.0 0.50000000 0.37142857 0.62857143 1.0 0.50000000 0.37857143 0.62142857 1.0 0.50000000 0.38571429 0.61428571 1.0 0.50000000 0.39285714 0.60714286 1.0 0.50000000 0.40000000 0.60000000 1.0 0.50000000 0.40714286 0.59285714 1.0 0.50000000 0.41428571 0.58571429 1.0 0.50000000 0.42142857 0.57857143 1.0 0.50000000 0.42857143 0.57142857 1.0 0.50000000 0.43571429 0.56428571 1.0 0.50000000 0.44285714 0.55714286 1.0 0.50000000 0.45000000 0.55000000 1.0 0.50000000 0.45714286 0.54285714 1.0 0.50000000 0.46428571 0.53571429 1.0 0.50000000 0.47142857 0.52857143 1.0 0.50000000 0.47857143 0.52142857 1.0 0.50000000 0.48571429 0.51428571 1.0 0.50000000 0.49285714 0.50714286 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49596774 0.49596774 0.50806452 1.0 0.49193548 0.49193548 0.51612903 1.0 0.48790323 0.48790323 0.52419355 1.0 0.48387097 0.48387097 0.53225806 1.0 0.47983871 0.47983871 0.54032258 1.0 0.47580645 0.47580645 0.54838710 1.0 0.47177419 0.47177419 0.55645161 1.0 0.46774194 0.46774194 0.56451613 1.0 0.46370968 0.46370968 0.57258065 1.0 0.45967742 0.45967742 0.58064516 1.0 0.45564516 0.45564516 0.58870968 1.0 0.45161290 0.45161290 0.59677419 1.0 0.44758065 0.44758065 0.60483871 1.0 0.44354839 0.44354839 0.61290323 1.0 0.43951613 0.43951613 0.62096774 1.0 0.43548387 0.43548387 0.62903226 1.0 0.43145161 0.43145161 0.63709677 1.0 0.42741935 0.42741935 0.64516129 1.0 0.42338710 0.42338710 0.65322581 1.0 0.41935484 0.41935484 0.66129032 1.0 0.41532258 0.41532258 0.66935484 1.0 0.41129032 0.41129032 0.67741935 1.0 0.40725806 0.40725806 0.68548387 1.0 0.40322581 0.40322581 0.69354839 1.0 0.39919355 0.39919355 0.70161290 1.0 0.39516129 0.39516129 0.70967742 1.0 0.39112903 0.39112903 0.71774194 1.0 0.38709677 0.38709677 0.72580645 1.0 0.38306452 0.38306452 0.73387097 1.0 0.37903226 0.37903226 0.74193548 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61805556 0.23611111 0.61805556 1.0 0.61111111 0.22222222 0.61111111 1.0 0.60416667 0.20833333 0.60416667 1.0 0.59722222 0.19444444 0.59722222 1.0 0.59027778 0.18055556 0.59027778 1.0 0.58333333 0.16666667 0.58333333 1.0 0.57638889 0.15277778 0.57638889 1.0 0.56944444 0.13888889 0.56944444 1.0 0.56250000 0.12500000 0.56250000 1.0 0.55555556 0.11111111 0.55555556 1.0 0.54861111 0.09722222 0.54861111 1.0 0.54166667 0.08333333 0.54166667 1.0 0.53472222 0.06944444 0.53472222 1.0 0.52777778 0.05555556 0.52777778 1.0 0.52083333 0.04166667 0.52083333 1.0 0.51388889 0.02777778 0.51388889 1.0 0.50694444 0.01388889 0.50694444 1.0 0.50000000 0.00000000 0.50000000 1.0