! Pwscf input file created with ciftopw.py ! Compound: GeH3Cl &control calculation = 'bands' prefix = 'GeH3Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5542440360993179 celldm(2) = 1.0000000000000002 celldm(3) = 1.8518963100578851 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2460355365508410 nat = 10 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.00872332 0.00872332 0.00000000 1.0 0.01744664 0.01744664 0.00000000 1.0 0.02616996 0.02616996 0.00000000 1.0 0.03489328 0.03489328 0.00000000 1.0 0.04361659 0.04361659 0.00000000 1.0 0.05233991 0.05233991 0.00000000 1.0 0.06106323 0.06106323 0.00000000 1.0 0.06978655 0.06978655 0.00000000 1.0 0.07850987 0.07850987 0.00000000 1.0 0.08723319 0.08723319 0.00000000 1.0 0.09595651 0.09595651 0.00000000 1.0 0.10467983 0.10467983 0.00000000 1.0 0.11340314 0.11340314 0.00000000 1.0 0.12212646 0.12212646 0.00000000 1.0 0.13084978 0.13084978 0.00000000 1.0 0.13957310 0.13957310 0.00000000 1.0 0.14829642 0.14829642 0.00000000 1.0 0.15701974 0.15701974 0.00000000 1.0 0.16574306 0.16574306 0.00000000 1.0 0.17446638 0.17446638 0.00000000 1.0 0.18318969 0.18318969 0.00000000 1.0 0.19191301 0.19191301 0.00000000 1.0 0.20063633 0.20063633 0.00000000 1.0 0.20935965 0.20935965 0.00000000 1.0 0.21808297 0.21808297 0.00000000 1.0 0.22680629 0.22680629 0.00000000 1.0 0.23552961 0.23552961 0.00000000 1.0 0.24425293 0.24425293 0.00000000 1.0 0.25297625 0.25297625 0.00000000 1.0 0.26169956 0.26169956 0.00000000 1.0 0.27042288 0.27042288 0.00000000 1.0 0.27914620 0.27914620 0.00000000 1.0 0.28786952 0.28786952 0.00000000 1.0 0.29659284 0.29659284 0.00000000 1.0 0.30531616 0.30531616 0.00000000 1.0 0.31403948 0.31403948 0.00000000 1.0 0.32276280 0.32276280 0.00000000 1.0 0.33148611 0.33148611 0.00000000 1.0 0.34020943 0.34020943 0.00000000 1.0 0.34893275 0.34893275 0.00000000 1.0 0.35765607 0.35765607 0.00000000 1.0 0.36637939 0.36637939 0.00000000 1.0 0.37510271 0.37510271 0.00000000 1.0 0.38382603 0.38382603 0.00000000 1.0 0.39254935 0.39254935 0.00000000 1.0 0.40127266 0.40127266 0.00000000 1.0 0.40127266 0.40127266 0.00000000 1.0 0.38694150 0.40479864 0.00000000 1.0 0.37261033 0.40832462 0.00000000 1.0 0.35827916 0.41185059 0.00000000 1.0 0.34394800 0.41537657 0.00000000 1.0 0.32961683 0.41890255 0.00000000 1.0 0.31528567 0.42242852 0.00000000 1.0 0.30095450 0.42595450 0.00000000 1.0 0.28662333 0.42948047 0.00000000 1.0 0.27229217 0.43300645 0.00000000 1.0 0.25796100 0.43653243 0.00000000 1.0 0.24362983 0.44005840 0.00000000 1.0 0.22929867 0.44358438 0.00000000 1.0 0.21496750 0.44711036 0.00000000 1.0 0.20063633 0.45063633 0.00000000 1.0 0.18630517 0.45416231 0.00000000 1.0 0.17197400 0.45768828 0.00000000 1.0 0.15764283 0.46121426 0.00000000 1.0 0.14331167 0.46474024 0.00000000 1.0 0.12898050 0.46826621 0.00000000 1.0 0.11464933 0.47179219 0.00000000 1.0 0.10031817 0.47531817 0.00000000 1.0 0.08598700 0.47884414 0.00000000 1.0 0.07165583 0.48237012 0.00000000 1.0 0.05732467 0.48589609 0.00000000 1.0 0.04299350 0.48942207 0.00000000 1.0 0.02866233 0.49294805 0.00000000 1.0 0.01433117 0.49647402 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01433117 0.49647402 0.50000000 1.0 0.02866233 0.49294805 0.50000000 1.0 0.04299350 0.48942207 0.50000000 1.0 0.05732467 0.48589609 0.50000000 1.0 0.07165583 0.48237012 0.50000000 1.0 0.08598700 0.47884414 0.50000000 1.0 0.10031817 0.47531817 0.50000000 1.0 0.11464933 0.47179219 0.50000000 1.0 0.12898050 0.46826621 0.50000000 1.0 0.14331167 0.46474024 0.50000000 1.0 0.15764283 0.46121426 0.50000000 1.0 0.17197400 0.45768828 0.50000000 1.0 0.18630517 0.45416231 0.50000000 1.0 0.20063633 0.45063633 0.50000000 1.0 0.21496750 0.44711036 0.50000000 1.0 0.22929867 0.44358438 0.50000000 1.0 0.24362983 0.44005840 0.50000000 1.0 0.25796100 0.43653243 0.50000000 1.0 0.27229217 0.43300645 0.50000000 1.0 0.28662333 0.42948047 0.50000000 1.0 0.30095450 0.42595450 0.50000000 1.0 0.31528567 0.42242852 0.50000000 1.0 0.32961683 0.41890255 0.50000000 1.0 0.34394800 0.41537657 0.50000000 1.0 0.35827916 0.41185059 0.50000000 1.0 0.37261033 0.40832462 0.50000000 1.0 0.38694150 0.40479864 0.50000000 1.0 0.40127266 0.40127266 0.50000000 1.0 0.40127266 0.40127266 0.50000000 1.0 0.39254935 0.39254935 0.50000000 1.0 0.38382603 0.38382603 0.50000000 1.0 0.37510271 0.37510271 0.50000000 1.0 0.36637939 0.36637939 0.50000000 1.0 0.35765607 0.35765607 0.50000000 1.0 0.34893275 0.34893275 0.50000000 1.0 0.34020943 0.34020943 0.50000000 1.0 0.33148611 0.33148611 0.50000000 1.0 0.32276280 0.32276280 0.50000000 1.0 0.31403948 0.31403948 0.50000000 1.0 0.30531616 0.30531616 0.50000000 1.0 0.29659284 0.29659284 0.50000000 1.0 0.28786952 0.28786952 0.50000000 1.0 0.27914620 0.27914620 0.50000000 1.0 0.27042288 0.27042288 0.50000000 1.0 0.26169956 0.26169956 0.50000000 1.0 0.25297625 0.25297625 0.50000000 1.0 0.24425293 0.24425293 0.50000000 1.0 0.23552961 0.23552961 0.50000000 1.0 0.22680629 0.22680629 0.50000000 1.0 0.21808297 0.21808297 0.50000000 1.0 0.20935965 0.20935965 0.50000000 1.0 0.20063633 0.20063633 0.50000000 1.0 0.19191301 0.19191301 0.50000000 1.0 0.18318969 0.18318969 0.50000000 1.0 0.17446638 0.17446638 0.50000000 1.0 0.16574306 0.16574306 0.50000000 1.0 0.15701974 0.15701974 0.50000000 1.0 0.14829642 0.14829642 0.50000000 1.0 0.13957310 0.13957310 0.50000000 1.0 0.13084978 0.13084978 0.50000000 1.0 0.12212646 0.12212646 0.50000000 1.0 0.11340314 0.11340314 0.50000000 1.0 0.10467983 0.10467983 0.50000000 1.0 0.09595651 0.09595651 0.50000000 1.0 0.08723319 0.08723319 0.50000000 1.0 0.07850987 0.07850987 0.50000000 1.0 0.06978655 0.06978655 0.50000000 1.0 0.06106323 0.06106323 0.50000000 1.0 0.05233991 0.05233991 0.50000000 1.0 0.04361659 0.04361659 0.50000000 1.0 0.03489328 0.03489328 0.50000000 1.0 0.02616996 0.02616996 0.50000000 1.0 0.01744664 0.01744664 0.50000000 1.0 0.00872332 0.00872332 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 -0.00000000 0.34210526 1.0 0.00000000 -0.00000000 0.31578947 1.0 0.00000000 -0.00000000 0.28947368 1.0 -0.00000000 -0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.15789474 1.0 -0.00000000 0.00000000 0.13157895 1.0 -0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.05263158 1.0 -0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01136364 0.01136364 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.03409091 0.03409091 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.05681818 0.05681818 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.07954545 0.07954545 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.10227273 0.10227273 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.14772727 0.14772727 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.17045455 0.17045455 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.19318182 0.19318182 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.21590909 0.21590909 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.23863636 0.23863636 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26136364 0.26136364 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.28409091 0.28409091 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.30681818 0.30681818 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.32954545 0.32954545 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.35227273 0.35227273 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.39772727 0.39772727 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.42045455 0.42045455 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.44318182 0.44318182 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.46590909 0.46590909 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.48863636 0.48863636 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49177272 0.50822728 0.00000000 1.0 -0.48354544 0.51645456 0.00000000 1.0 -0.47531817 0.52468183 0.00000000 1.0 -0.46709089 0.53290911 0.00000000 1.0 -0.45886361 0.54113639 0.00000000 1.0 -0.45063633 0.54936367 0.00000000 1.0 -0.44240905 0.55759095 0.00000000 1.0 -0.43418178 0.56581822 0.00000000 1.0 -0.42595450 0.57404550 0.00000000 1.0 -0.41772722 0.58227278 0.00000000 1.0 -0.40949994 0.59050006 0.00000000 1.0 -0.40127266 0.59872734 0.00000000 1.0 -0.40127266 0.59872734 0.00000000 1.0 -0.40127266 0.59872734 0.02631579 1.0 -0.40127266 0.59872734 0.05263158 1.0 -0.40127266 0.59872734 0.07894737 1.0 -0.40127266 0.59872734 0.10526316 1.0 -0.40127266 0.59872734 0.13157895 1.0 -0.40127266 0.59872734 0.15789474 1.0 -0.40127266 0.59872734 0.18421053 1.0 -0.40127266 0.59872734 0.21052632 1.0 -0.40127266 0.59872734 0.23684211 1.0 -0.40127266 0.59872734 0.26315789 1.0 -0.40127266 0.59872734 0.28947368 1.0 -0.40127266 0.59872734 0.31578947 1.0 -0.40127266 0.59872734 0.34210526 1.0 -0.40127266 0.59872734 0.36842105 1.0 -0.40127266 0.59872734 0.39473684 1.0 -0.40127266 0.59872734 0.42105263 1.0 -0.40127266 0.59872734 0.44736842 1.0 -0.40127266 0.59872734 0.47368421 1.0 -0.40127266 0.59872734 0.50000000 1.0 -0.40127266 0.59872734 0.50000000 1.0 -0.40949994 0.59050006 0.50000000 1.0 -0.41772722 0.58227278 0.50000000 1.0 -0.42595450 0.57404550 0.50000000 1.0 -0.43418178 0.56581822 0.50000000 1.0 -0.44240905 0.55759095 0.50000000 1.0 -0.45063633 0.54936367 0.50000000 1.0 -0.45886361 0.54113639 0.50000000 1.0 -0.46709089 0.53290911 0.50000000 1.0 -0.47531817 0.52468183 0.50000000 1.0 -0.48354544 0.51645456 0.50000000 1.0 -0.49177272 0.50822728 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47368421 1.0 -0.50000000 0.50000000 0.44736842 1.0 -0.50000000 0.50000000 0.42105263 1.0 -0.50000000 0.50000000 0.39473684 1.0 -0.50000000 0.50000000 0.36842105 1.0 -0.50000000 0.50000000 0.34210526 1.0 -0.50000000 0.50000000 0.31578947 1.0 -0.50000000 0.50000000 0.28947368 1.0 -0.50000000 0.50000000 0.26315789 1.0 -0.50000000 0.50000000 0.23684211 1.0 -0.50000000 0.50000000 0.21052632 1.0 -0.50000000 0.50000000 0.18421053 1.0 -0.50000000 0.50000000 0.15789474 1.0 -0.50000000 0.50000000 0.13157895 1.0 -0.50000000 0.50000000 0.10526316 1.0 -0.50000000 0.50000000 0.07894737 1.0 -0.50000000 0.50000000 0.05263158 1.0 -0.50000000 0.50000000 0.02631579 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01136364 0.01136364 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.03409091 0.03409091 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.05681818 0.05681818 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.07954545 0.07954545 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.10227273 0.10227273 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.14772727 0.14772727 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.17045455 0.17045455 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.19318182 0.19318182 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.21590909 0.21590909 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.23863636 0.23863636 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26136364 0.26136364 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.28409091 0.28409091 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.30681818 0.30681818 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.32954545 0.32954545 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.35227273 0.35227273 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.39772727 0.39772727 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.42045455 0.42045455 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.44318182 0.44318182 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.46590909 0.46590909 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.48863636 0.48863636 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0