! Pwscf input file created with ciftopw.py ! Compound: K2TcI6 &control calculation = 'bands' prefix = 'K2TcI6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8267901096940005 celldm(2) = 0.9941825851260152 celldm(3) = 1.7499573638375010 celldm(4) = 0.5625345136712525 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 174 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02370012 0.52346718 1.0 0.00000000 0.04740023 0.54693437 1.0 0.00000000 0.07110035 0.57040155 1.0 0.00000000 0.09480047 0.59386873 1.0 0.00000000 0.11850058 0.61733592 1.0 0.00000000 0.14220070 0.64080310 1.0 0.00000000 0.16590082 0.66427029 1.0 0.00000000 0.18960093 0.68773747 1.0 0.00000000 0.21330105 0.71120465 1.0 0.00000000 0.23700117 0.73467184 1.0 0.00000000 0.26070128 0.75813902 1.0 0.00000000 0.28440140 0.78160620 1.0 0.00000000 0.30810152 0.80507339 1.0 0.00000000 0.33180163 0.82854057 1.0 0.00000000 0.35550175 0.85200776 1.0 0.00000000 0.37920187 0.87547494 1.0 0.00000000 0.40290198 0.89894212 1.0 0.00000000 0.42660210 0.92240931 1.0 0.00000000 0.45030222 0.94587649 1.0 0.00000000 0.47400233 0.96934367 1.0 0.00000000 0.49770245 0.99281086 1.0 0.00000000 0.49770245 0.99281086 1.0 0.00000000 0.49786656 0.95761008 1.0 0.00000000 0.49803067 0.92240931 1.0 0.00000000 0.49819478 0.88720853 1.0 0.00000000 0.49835889 0.85200776 1.0 0.00000000 0.49852300 0.81680698 1.0 0.00000000 0.49868711 0.78160620 1.0 0.00000000 0.49885123 0.74640543 1.0 0.00000000 0.49901534 0.71120465 1.0 0.00000000 0.49917945 0.67600388 1.0 0.00000000 0.49934356 0.64080310 1.0 0.00000000 0.49950767 0.60560233 1.0 0.00000000 0.49967178 0.57040155 1.0 0.00000000 0.49983589 0.53520078 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50016411 0.46479922 1.0 0.50000000 0.50032822 0.42959845 1.0 0.50000000 0.50049233 0.39439767 1.0 0.50000000 0.50065644 0.35919690 1.0 0.50000000 0.50082055 0.32399612 1.0 0.50000000 0.50098466 0.28879535 1.0 0.50000000 0.50114877 0.25359457 1.0 0.50000000 0.50131289 0.21839380 1.0 0.50000000 0.50147700 0.18319302 1.0 0.50000000 0.50164111 0.14799224 1.0 0.50000000 0.50180522 0.11279147 1.0 0.50000000 0.50196933 0.07759069 1.0 0.50000000 0.50213344 0.04238992 1.0 0.50000000 0.50229755 0.00718914 1.0 0.50000000 0.50229755 0.00718914 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.47619048 0.50000000 -0.00000000 1.0 0.45238095 0.50000000 -0.00000000 1.0 0.42857143 0.50000000 -0.00000000 1.0 0.40476190 0.50000000 -0.00000000 1.0 0.38095238 0.50000000 -0.00000000 1.0 0.35714286 0.50000000 -0.00000000 1.0 0.33333333 0.50000000 -0.00000000 1.0 0.30952381 0.50000000 -0.00000000 1.0 0.28571429 0.50000000 -0.00000000 1.0 0.26190476 0.50000000 -0.00000000 1.0 0.23809524 0.50000000 -0.00000000 1.0 0.21428571 0.50000000 -0.00000000 1.0 0.19047619 0.50000000 -0.00000000 1.0 0.16666667 0.50000000 -0.00000000 1.0 0.14285714 0.50000000 -0.00000000 1.0 0.11904762 0.50000000 -0.00000000 1.0 0.09523810 0.50000000 -0.00000000 1.0 0.07142857 0.50000000 -0.00000000 1.0 0.04761905 0.50000000 -0.00000000 1.0 0.02380952 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50229755 0.00718914 1.0 0.50000000 0.49770245 0.99281086 1.0 0.50000000 0.47400233 0.96934367 1.0 0.50000000 0.45030222 0.94587649 1.0 0.50000000 0.42660210 0.92240931 1.0 0.50000000 0.40290198 0.89894212 1.0 0.50000000 0.37920187 0.87547494 1.0 0.50000000 0.35550175 0.85200776 1.0 0.50000000 0.33180163 0.82854057 1.0 0.50000000 0.30810152 0.80507339 1.0 0.50000000 0.28440140 0.78160620 1.0 0.50000000 0.26070128 0.75813902 1.0 0.50000000 0.23700117 0.73467184 1.0 0.50000000 0.21330105 0.71120465 1.0 0.50000000 0.18960093 0.68773747 1.0 0.50000000 0.16590082 0.66427029 1.0 0.50000000 0.14220070 0.64080310 1.0 0.50000000 0.11850058 0.61733592 1.0 0.50000000 0.09480047 0.59386873 1.0 0.50000000 0.07110035 0.57040155 1.0 0.50000000 0.04740023 0.54693437 1.0 0.50000000 0.02370012 0.52346718 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0