! Pwscf input file created with ciftopw.py ! Compound: CsHF2 &control calculation = 'bands' prefix = 'CsHF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0538794440525745 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.4490972112625013 celldm(5) = -0.4490972112625013 celldm(6) = -0.1018055774749971 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01351351 1.0 -0.00000000 0.00000000 0.02702703 1.0 -0.00000000 0.00000000 0.04054054 1.0 -0.00000000 0.00000000 0.05405405 1.0 -0.00000000 0.00000000 0.06756757 1.0 -0.00000000 0.00000000 0.08108108 1.0 -0.00000000 0.00000000 0.09459459 1.0 -0.00000000 0.00000000 0.10810811 1.0 -0.00000000 0.00000000 0.12162162 1.0 -0.00000000 0.00000000 0.13513514 1.0 -0.00000000 0.00000000 0.14864865 1.0 -0.00000000 0.00000000 0.16216216 1.0 -0.00000000 0.00000000 0.17567568 1.0 -0.00000000 0.00000000 0.18918919 1.0 -0.00000000 0.00000000 0.20270270 1.0 -0.00000000 0.00000000 0.21621622 1.0 -0.00000000 0.00000000 0.22972973 1.0 -0.00000000 0.00000000 0.24324324 1.0 -0.00000000 0.00000000 0.25675676 1.0 -0.00000000 0.00000000 0.27027027 1.0 -0.00000000 0.00000000 0.28378378 1.0 -0.00000000 0.00000000 0.29729730 1.0 -0.00000000 0.00000000 0.31081081 1.0 -0.00000000 0.00000000 0.32432432 1.0 0.00000000 -0.00000000 0.33783784 1.0 -0.00000000 0.00000000 0.35135135 1.0 0.00000000 0.00000000 0.36486486 1.0 -0.00000000 0.00000000 0.37837838 1.0 -0.00000000 0.00000000 0.39189189 1.0 -0.00000000 0.00000000 0.40540541 1.0 -0.00000000 0.00000000 0.41891892 1.0 -0.00000000 0.00000000 0.43243243 1.0 -0.00000000 0.00000000 0.44594595 1.0 -0.00000000 0.00000000 0.45945946 1.0 -0.00000000 0.00000000 0.47297297 1.0 -0.00000000 0.00000000 0.48648649 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01333358 0.01333358 0.50000000 1.0 -0.02666716 0.02666716 0.50000000 1.0 -0.04000074 0.04000074 0.50000000 1.0 -0.05333432 0.05333432 0.50000000 1.0 -0.06666790 0.06666790 0.50000000 1.0 -0.08000148 0.08000148 0.50000000 1.0 -0.09333506 0.09333506 0.50000000 1.0 -0.10666864 0.10666864 0.50000000 1.0 -0.12000222 0.12000222 0.50000000 1.0 -0.13333580 0.13333580 0.50000000 1.0 -0.14666938 0.14666938 0.50000000 1.0 -0.16000297 0.16000297 0.50000000 1.0 -0.17333655 0.17333655 0.50000000 1.0 -0.18667013 0.18667013 0.50000000 1.0 -0.20000371 0.20000371 0.50000000 1.0 -0.21333729 0.21333729 0.50000000 1.0 -0.22667087 0.22667087 0.50000000 1.0 -0.24000445 0.24000445 0.50000000 1.0 -0.25333803 0.25333803 0.50000000 1.0 -0.26667161 0.26667161 0.50000000 1.0 -0.28000519 0.28000519 0.50000000 1.0 -0.29333877 0.29333877 0.50000000 1.0 -0.30667235 0.30667235 0.50000000 1.0 -0.30667235 0.30667235 0.50000000 1.0 -0.31633873 0.31633873 0.49033362 1.0 -0.32600512 0.32600512 0.48066724 1.0 -0.33567150 0.33567150 0.47100085 1.0 -0.34533788 0.34533788 0.46133447 1.0 -0.35500426 0.35500426 0.45166809 1.0 -0.36467065 0.36467065 0.44200171 1.0 -0.37433703 0.37433703 0.43233532 1.0 -0.38400341 0.38400341 0.42266894 1.0 -0.39366979 0.39366979 0.41300256 1.0 -0.40333618 0.40333618 0.40333618 1.0 -0.40333618 0.40333618 0.40333618 1.0 -0.39373293 0.39373293 0.39373293 1.0 -0.38412969 0.38412969 0.38412969 1.0 -0.37452645 0.37452645 0.37452645 1.0 -0.36492321 0.36492321 0.36492321 1.0 -0.35531996 0.35531996 0.35531996 1.0 -0.34571672 0.34571672 0.34571672 1.0 -0.33611348 0.33611348 0.33611348 1.0 -0.32651024 0.32651024 0.32651024 1.0 -0.31690699 0.31690699 0.31690699 1.0 -0.30730375 0.30730375 0.30730375 1.0 -0.29770051 0.29770051 0.29770051 1.0 -0.28809727 0.28809727 0.28809727 1.0 -0.27849403 0.27849403 0.27849403 1.0 -0.26889078 0.26889078 0.26889078 1.0 -0.25928754 0.25928754 0.25928754 1.0 -0.24968430 0.24968430 0.24968430 1.0 -0.24008106 0.24008106 0.24008106 1.0 -0.23047781 0.23047781 0.23047781 1.0 -0.22087457 0.22087457 0.22087457 1.0 -0.21127133 0.21127133 0.21127133 1.0 -0.20166809 0.20166809 0.20166809 1.0 -0.19206485 0.19206485 0.19206485 1.0 -0.18246160 0.18246160 0.18246160 1.0 -0.17285836 0.17285836 0.17285836 1.0 -0.16325512 0.16325512 0.16325512 1.0 -0.15365188 0.15365188 0.15365188 1.0 -0.14404863 0.14404863 0.14404863 1.0 -0.13444539 0.13444539 0.13444539 1.0 -0.12484215 0.12484215 0.12484215 1.0 -0.11523891 0.11523891 0.11523891 1.0 -0.10563566 0.10563566 0.10563566 1.0 -0.09603242 0.09603242 0.09603242 1.0 -0.08642918 0.08642918 0.08642918 1.0 -0.07682594 0.07682594 0.07682594 1.0 -0.06722270 0.06722270 0.06722270 1.0 -0.05761945 0.05761945 0.05761945 1.0 -0.04801621 0.04801621 0.04801621 1.0 -0.03841297 0.03841297 0.03841297 1.0 -0.02880973 0.02880973 0.02880973 1.0 -0.01920648 0.01920648 0.01920648 1.0 -0.00960324 0.00960324 0.00960324 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 -0.01219512 1.0 0.02439024 0.02439024 -0.02439024 1.0 0.03658537 0.03658537 -0.03658537 1.0 0.04878049 0.04878049 -0.04878049 1.0 0.06097561 0.06097561 -0.06097561 1.0 0.07317073 0.07317073 -0.07317073 1.0 0.08536585 0.08536585 -0.08536585 1.0 0.09756098 0.09756098 -0.09756098 1.0 0.10975610 0.10975610 -0.10975610 1.0 0.12195122 0.12195122 -0.12195122 1.0 0.13414634 0.13414634 -0.13414634 1.0 0.14634146 0.14634146 -0.14634146 1.0 0.15853659 0.15853659 -0.15853659 1.0 0.17073171 0.17073171 -0.17073171 1.0 0.18292683 0.18292683 -0.18292683 1.0 0.19512195 0.19512195 -0.19512195 1.0 0.20731707 0.20731707 -0.20731707 1.0 0.21951220 0.21951220 -0.21951220 1.0 0.23170732 0.23170732 -0.23170732 1.0 0.24390244 0.24390244 -0.24390244 1.0 0.25609756 0.25609756 -0.25609756 1.0 0.26829268 0.26829268 -0.26829268 1.0 0.28048780 0.28048780 -0.28048780 1.0 0.29268293 0.29268293 -0.29268293 1.0 0.30487805 0.30487805 -0.30487805 1.0 0.31707317 0.31707317 -0.31707317 1.0 0.32926829 0.32926829 -0.32926829 1.0 0.34146341 0.34146341 -0.34146341 1.0 0.35365854 0.35365854 -0.35365854 1.0 0.36585366 0.36585366 -0.36585366 1.0 0.37804878 0.37804878 -0.37804878 1.0 0.39024390 0.39024390 -0.39024390 1.0 0.40243902 0.40243902 -0.40243902 1.0 0.41463415 0.41463415 -0.41463415 1.0 0.42682927 0.42682927 -0.42682927 1.0 0.43902439 0.43902439 -0.43902439 1.0 0.45121951 0.45121951 -0.45121951 1.0 0.46341463 0.46341463 -0.46341463 1.0 0.47560976 0.47560976 -0.47560976 1.0 0.48780488 0.48780488 -0.48780488 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49033362 0.50966638 -0.49033362 1.0 0.48066724 0.51933276 -0.48066724 1.0 0.47100085 0.52899915 -0.47100085 1.0 0.46133447 0.53866553 -0.46133447 1.0 0.45166809 0.54833191 -0.45166809 1.0 0.44200171 0.55799829 -0.44200171 1.0 0.43233532 0.56766468 -0.43233532 1.0 0.42266894 0.57733106 -0.42266894 1.0 0.41300256 0.58699744 -0.41300256 1.0 0.40333618 0.59666382 -0.40333618 1.0 0.40333618 0.59666382 -0.40333618 1.0 0.38782325 0.59294599 -0.38782325 1.0 0.37231032 0.58922815 -0.37231032 1.0 0.35679739 0.58551031 -0.35679739 1.0 0.34128446 0.58179247 -0.34128446 1.0 0.32577153 0.57807463 -0.32577153 1.0 0.31025860 0.57435679 -0.31025860 1.0 0.29474567 0.57063895 -0.29474567 1.0 0.27923274 0.56692111 -0.27923274 1.0 0.26371981 0.56320327 -0.26371981 1.0 0.24820688 0.55948543 -0.24820688 1.0 0.23269395 0.55576759 -0.23269395 1.0 0.21718102 0.55204975 -0.21718102 1.0 0.20166809 0.54833191 -0.20166809 1.0 0.18615516 0.54461407 -0.18615516 1.0 0.17064223 0.54089623 -0.17064223 1.0 0.15512930 0.53717839 -0.15512930 1.0 0.13961637 0.53346055 -0.13961637 1.0 0.12410344 0.52974272 -0.12410344 1.0 0.10859051 0.52602488 -0.10859051 1.0 0.09307758 0.52230704 -0.09307758 1.0 0.07756465 0.51858920 -0.07756465 1.0 0.06205172 0.51487136 -0.06205172 1.0 0.04653879 0.51115352 -0.04653879 1.0 0.03102586 0.50743568 -0.03102586 1.0 0.01551293 0.50371784 -0.01551293 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00961538 0.49038462 0.00961538 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02884615 0.47115385 0.02884615 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04807692 0.45192308 0.04807692 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06730769 0.43269231 0.06730769 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08653846 0.41346154 0.08653846 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10576923 0.39423077 0.10576923 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14423077 0.35576923 0.14423077 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16346154 0.33653846 0.16346154 1.0 0.17307692 0.32692308 0.17307692 1.0 0.18269231 0.31730769 0.18269231 1.0 0.19230769 0.30769231 0.19230769 1.0 0.20192308 0.29807692 0.20192308 1.0 0.21153846 0.28846154 0.21153846 1.0 0.22115385 0.27884615 0.22115385 1.0 0.23076923 0.26923077 0.23076923 1.0 0.24038462 0.25961538 0.24038462 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25833333 0.25833333 0.23144425 1.0 0.26666667 0.26666667 0.21288851 1.0 0.27500000 0.27500000 0.19433276 1.0 0.28333333 0.28333333 0.17577702 1.0 0.29166667 0.29166667 0.15722127 1.0 0.30000000 0.30000000 0.13866553 1.0 0.30833333 0.30833333 0.12010978 1.0 0.31666667 0.31666667 0.10155404 1.0 0.32500000 0.32500000 0.08299829 1.0 0.33333333 0.33333333 0.06444255 1.0 0.34166667 0.34166667 0.04588680 1.0 0.35000000 0.35000000 0.02733106 1.0 0.35833333 0.35833333 0.00877531 1.0 0.36666667 0.36666667 -0.00978043 1.0 0.37500000 0.37500000 -0.02833618 1.0 0.38333333 0.38333333 -0.04689192 1.0 0.39166667 0.39166667 -0.06544767 1.0 0.40000000 0.40000000 -0.08400341 1.0 0.40833333 0.40833333 -0.10255916 1.0 0.41666667 0.41666667 -0.12111490 1.0 0.42500000 0.42500000 -0.13967065 1.0 0.43333333 0.43333333 -0.15822639 1.0 0.44166667 0.44166667 -0.17678214 1.0 0.45000000 0.45000000 -0.19533788 1.0 0.45833333 0.45833333 -0.21389363 1.0 0.46666667 0.46666667 -0.23244937 1.0 0.47500000 0.47500000 -0.25100512 1.0 0.48333333 0.48333333 -0.26956086 1.0 0.49166667 0.49166667 -0.28811661 1.0 0.50000000 0.50000000 -0.30667235 1.0 0.50000000 0.50000000 -0.30667235 1.0 0.50000000 0.50000000 -0.32048147 1.0 0.50000000 0.50000000 -0.33429059 1.0 0.50000000 0.50000000 -0.34809970 1.0 0.50000000 0.50000000 -0.36190882 1.0 0.50000000 0.50000000 -0.37571794 1.0 0.50000000 0.50000000 -0.38952706 1.0 0.50000000 0.50000000 -0.40333618 1.0 0.50000000 0.50000000 -0.41714529 1.0 0.50000000 0.50000000 -0.43095441 1.0 0.50000000 0.50000000 -0.44476353 1.0 0.50000000 0.50000000 -0.45857265 1.0 0.50000000 0.50000000 -0.47238176 1.0 0.50000000 0.50000000 -0.48619088 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01190476 0.01190476 0.48809524 1.0 0.02380952 0.02380952 0.47619048 1.0 0.03571429 0.03571429 0.46428571 1.0 0.04761905 0.04761905 0.45238095 1.0 0.05952381 0.05952381 0.44047619 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09523810 0.09523810 0.40476190 1.0 0.10714286 0.10714286 0.39285714 1.0 0.11904762 0.11904762 0.38095238 1.0 0.13095238 0.13095238 0.36904762 1.0 0.14285714 0.14285714 0.35714286 1.0 0.15476190 0.15476190 0.34523810 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19047619 0.19047619 0.30952381 1.0 0.20238095 0.20238095 0.29761905 1.0 0.21428571 0.21428571 0.28571429 1.0 0.22619048 0.22619048 0.27380952 1.0 0.23809524 0.23809524 0.26190476 1.0 0.25000000 0.25000000 0.25000000 1.0