! Pwscf input file created with ciftopw.py ! Compound: H4NF2 &control calculation = 'bands' prefix = 'H4NF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4430515455911337 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8188804139006715 celldm(5) = 0.8188804139006715 celldm(6) = 0.8188804139006713 nat = 14 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 0.00000000 1.0 0.02439024 0.00000000 0.00000000 1.0 0.03658537 -0.00000000 0.00000000 1.0 0.04878049 0.00000000 0.00000000 1.0 0.06097561 -0.00000000 0.00000000 1.0 0.07317073 -0.00000000 0.00000000 1.0 0.08536585 0.00000000 0.00000000 1.0 0.09756098 0.00000000 0.00000000 1.0 0.10975610 0.00000000 0.00000000 1.0 0.12195122 -0.00000000 0.00000000 1.0 0.13414634 0.00000000 0.00000000 1.0 0.14634146 -0.00000000 0.00000000 1.0 0.15853659 0.00000000 0.00000000 1.0 0.17073171 0.00000000 0.00000000 1.0 0.18292683 -0.00000000 0.00000000 1.0 0.19512195 0.00000000 0.00000000 1.0 0.20731707 -0.00000000 0.00000000 1.0 0.21951220 0.00000000 0.00000000 1.0 0.23170732 0.00000000 0.00000000 1.0 0.24390244 -0.00000000 0.00000000 1.0 0.25609756 0.00000000 0.00000000 1.0 0.26829268 0.00000000 0.00000000 1.0 0.28048780 0.00000000 0.00000000 1.0 0.29268293 -0.00000000 0.00000000 1.0 0.30487805 -0.00000000 -0.00000000 1.0 0.31707317 0.00000000 0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 0.00000000 0.00000000 1.0 0.35365854 -0.00000000 0.00000000 1.0 0.36585366 -0.00000000 0.00000000 1.0 0.37804878 -0.00000000 0.00000000 1.0 0.39024390 0.00000000 0.00000000 1.0 0.40243902 -0.00000000 0.00000000 1.0 0.41463415 -0.00000000 0.00000000 1.0 0.42682927 -0.00000000 0.00000000 1.0 0.43902439 0.00000000 0.00000000 1.0 0.45121951 0.00000000 0.00000000 1.0 0.46341463 0.00000000 0.00000000 1.0 0.47560976 0.00000000 0.00000000 1.0 0.48780488 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00729057 -0.00729057 1.0 0.50000000 0.01458113 -0.01458113 1.0 0.50000000 0.02187170 -0.02187170 1.0 0.50000000 0.02916226 -0.02916226 1.0 0.50000000 0.03645283 -0.03645283 1.0 0.50000000 0.04374340 -0.04374340 1.0 0.50000000 0.05103396 -0.05103396 1.0 0.50000000 0.05832453 -0.05832453 1.0 0.50000000 0.06561509 -0.06561509 1.0 0.50000000 0.07290566 -0.07290566 1.0 0.50000000 0.08019623 -0.08019623 1.0 0.50000000 0.08748679 -0.08748679 1.0 0.50000000 0.09477736 -0.09477736 1.0 0.50000000 0.10206792 -0.10206792 1.0 0.50000000 0.10935849 -0.10935849 1.0 0.50000000 0.11664905 -0.11664905 1.0 0.50000000 0.12393962 -0.12393962 1.0 0.50000000 0.13123019 -0.13123019 1.0 0.50000000 0.13852075 -0.13852075 1.0 0.50000000 0.14581132 -0.14581132 1.0 0.50000000 0.15310188 -0.15310188 1.0 0.50000000 0.16039245 -0.16039245 1.0 0.50000000 0.16768302 -0.16768302 1.0 0.50000000 0.17497358 -0.17497358 1.0 0.50000000 0.18226415 -0.18226415 1.0 0.50000000 0.18955471 -0.18955471 1.0 0.81044529 0.50000000 0.18955471 1.0 0.80322563 0.50000000 0.19677437 1.0 0.79600597 0.50000000 0.20399403 1.0 0.78878631 0.50000000 0.21121369 1.0 0.78156665 0.50000000 0.21843335 1.0 0.77434700 0.50000000 0.22565300 1.0 0.76712734 0.50000000 0.23287266 1.0 0.75990768 0.50000000 0.24009232 1.0 0.75268802 0.50000000 0.24731198 1.0 0.74546837 0.50000000 0.25453163 1.0 0.73824871 0.50000000 0.26175129 1.0 0.73102905 0.50000000 0.26897095 1.0 0.72380939 0.50000000 0.27619061 1.0 0.71658973 0.50000000 0.28341027 1.0 0.70937008 0.50000000 0.29062992 1.0 0.70215042 0.50000000 0.29784958 1.0 0.69493076 0.50000000 0.30506924 1.0 0.68771110 0.50000000 0.31228890 1.0 0.68049145 0.50000000 0.31950855 1.0 0.67327179 0.50000000 0.32672821 1.0 0.66605213 0.50000000 0.33394787 1.0 0.65883247 0.50000000 0.34116753 1.0 0.65161281 0.50000000 0.34838719 1.0 0.64439316 0.50000000 0.35560684 1.0 0.63717350 0.50000000 0.36282650 1.0 0.62995384 0.50000000 0.37004616 1.0 0.62273418 0.50000000 0.37726582 1.0 0.61551452 0.50000000 0.38448548 1.0 0.60829487 0.50000000 0.39170513 1.0 0.60107521 0.50000000 0.39892479 1.0 0.59385555 0.50000000 0.40614445 1.0 0.58663589 0.50000000 0.41336411 1.0 0.57941624 0.50000000 0.42058376 1.0 0.57219658 0.50000000 0.42780342 1.0 0.56497692 0.50000000 0.43502308 1.0 0.55775726 0.50000000 0.44224274 1.0 0.55053760 0.50000000 0.44946240 1.0 0.54331795 0.50000000 0.45668205 1.0 0.53609829 0.50000000 0.46390171 1.0 0.52887863 0.50000000 0.47112137 1.0 0.52165897 0.50000000 0.47834103 1.0 0.51443932 0.50000000 0.48556068 1.0 0.50721966 0.50000000 0.49278034 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47727273 0.47727273 0.47727273 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43181818 0.43181818 0.43181818 1.0 0.40909091 0.40909091 0.40909091 1.0 0.38636364 0.38636364 0.38636364 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34090909 0.34090909 0.34090909 1.0 0.31818182 0.31818182 0.31818182 1.0 0.29545455 0.29545455 0.29545455 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22727273 0.22727273 0.22727273 1.0 0.20454545 0.20454545 0.20454545 1.0 0.18181818 0.18181818 0.18181818 1.0 0.15909091 0.15909091 0.15909091 1.0 0.13636364 0.13636364 0.13636364 1.0 0.11363636 0.11363636 0.11363636 1.0 0.09090909 0.09090909 0.09090909 1.0 0.06818182 0.06818182 0.06818182 1.0 0.04545455 0.04545455 0.04545455 1.0 0.02272727 0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00718286 0.00000000 -0.00718286 1.0 0.01436572 0.00000000 -0.01436572 1.0 0.02154858 -0.00000000 -0.02154858 1.0 0.02873145 0.00000000 -0.02873145 1.0 0.03591431 0.00000000 -0.03591431 1.0 0.04309717 -0.00000000 -0.04309717 1.0 0.05028003 0.00000000 -0.05028003 1.0 0.05746289 0.00000000 -0.05746289 1.0 0.06464575 0.00000000 -0.06464575 1.0 0.07182862 0.00000000 -0.07182862 1.0 0.07901148 -0.00000000 -0.07901148 1.0 0.08619434 -0.00000000 -0.08619434 1.0 0.09337720 0.00000000 -0.09337720 1.0 0.10056006 0.00000000 -0.10056006 1.0 0.10774292 0.00000000 -0.10774292 1.0 0.11492579 0.00000000 -0.11492579 1.0 0.12210865 -0.00000000 -0.12210865 1.0 0.12929151 0.00000000 -0.12929151 1.0 0.13647437 0.00000000 -0.13647437 1.0 0.14365723 0.00000000 -0.14365723 1.0 0.15084009 0.00000000 -0.15084009 1.0 0.15802296 -0.00000000 -0.15802296 1.0 0.16520582 0.00000000 -0.16520582 1.0 0.17238868 -0.00000000 -0.17238868 1.0 0.17957154 0.00000000 -0.17957154 1.0 0.18675440 0.00000000 -0.18675440 1.0 0.19393726 0.00000000 -0.19393726 1.0 0.20112012 0.00000000 -0.20112012 1.0 0.20830299 0.00000000 -0.20830299 1.0 0.21548585 0.00000000 -0.21548585 1.0 0.22266871 0.00000000 -0.22266871 1.0 0.22985157 0.00000000 -0.22985157 1.0 0.23703443 0.00000000 -0.23703443 1.0 0.24421729 -0.00000000 -0.24421729 1.0 0.25140016 0.00000000 -0.25140016 1.0 0.25858302 0.00000000 -0.25858302 1.0 0.26576588 -0.00000000 -0.26576588 1.0 0.27294874 0.00000000 -0.27294874 1.0 0.28013160 0.00000000 -0.28013160 1.0 0.28731446 0.00000000 -0.28731446 1.0 0.29449733 -0.00000000 -0.29449733 1.0 0.30168019 0.00000000 -0.30168019 1.0 0.30886305 0.00000000 -0.30886305 1.0 0.31604591 -0.00000000 -0.31604591 1.0 0.32322877 -0.00000000 -0.32322877 1.0 0.33041163 0.00000000 -0.33041163 1.0 0.33759450 0.00000000 -0.33759450 1.0 0.34477736 -0.00000000 -0.34477736 1.0 0.65522264 0.34477736 0.00000000 1.0 0.64816707 0.35183293 0.00000000 1.0 0.64111149 0.35888851 0.00000000 1.0 0.63405592 0.36594408 0.00000000 1.0 0.62700034 0.37299966 0.00000000 1.0 0.61994477 0.38005523 0.00000000 1.0 0.61288919 0.38711081 0.00000000 1.0 0.60583362 0.39416638 0.00000000 1.0 0.59877805 0.40122195 0.00000000 1.0 0.59172247 0.40827753 0.00000000 1.0 0.58466690 0.41533310 0.00000000 1.0 0.57761132 0.42238868 0.00000000 1.0 0.57055575 0.42944425 0.00000000 1.0 0.56350017 0.43649983 0.00000000 1.0 0.55644460 0.44355540 0.00000000 1.0 0.54938902 0.45061098 0.00000000 1.0 0.54233345 0.45766655 0.00000000 1.0 0.53527787 0.46472213 0.00000000 1.0 0.52822230 0.47177770 0.00000000 1.0 0.52116672 0.47883328 0.00000000 1.0 0.51411115 0.48588885 0.00000000 1.0 0.50705557 0.49294443 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51940283 0.51940283 0.02369434 1.0 0.53880566 0.53880566 0.04738868 1.0 0.55820849 0.55820849 0.07108302 1.0 0.57761132 0.57761132 0.09477736 1.0 0.59701415 0.59701415 0.11847170 1.0 0.61641698 0.61641698 0.14216604 1.0 0.63581981 0.63581981 0.16586037 1.0 0.65522264 0.65522264 0.18955471 1.0 0.65522264 0.65522264 0.18955471 1.0 0.65102744 0.65102744 0.19794513 1.0 0.64683223 0.64683223 0.20633554 1.0 0.64263702 0.64263702 0.21472595 1.0 0.63844182 0.63844182 0.22311637 1.0 0.63424661 0.63424661 0.23150678 1.0 0.63005140 0.63005140 0.23989719 1.0 0.62585620 0.62585620 0.24828761 1.0 0.62166099 0.62166099 0.25667802 1.0 0.61746578 0.61746578 0.26506843 1.0 0.61327058 0.61327058 0.27345885 1.0 0.60907537 0.60907537 0.28184926 1.0 0.60488016 0.60488016 0.29023967 1.0 0.60068496 0.60068496 0.29863008 1.0 0.59648975 0.59648975 0.30702050 1.0 0.59229454 0.59229454 0.31541091 1.0 0.58809934 0.58809934 0.32380132 1.0 0.58390413 0.58390413 0.33219174 1.0 0.57970892 0.57970892 0.34058215 1.0 0.57551372 0.57551372 0.34897256 1.0 0.57131851 0.57131851 0.35736298 1.0 0.56712331 0.56712331 0.36575339 1.0 0.56292810 0.56292810 0.37414380 1.0 0.55873289 0.55873289 0.38253422 1.0 0.55453769 0.55453769 0.39092463 1.0 0.55034248 0.55034248 0.39931504 1.0 0.54614727 0.54614727 0.40770546 1.0 0.54195207 0.54195207 0.41609587 1.0 0.53775686 0.53775686 0.42448628 1.0 0.53356165 0.53356165 0.43287669 1.0 0.52936645 0.52936645 0.44126711 1.0 0.52517124 0.52517124 0.44965752 1.0 0.52097603 0.52097603 0.45804793 1.0 0.51678083 0.51678083 0.46643835 1.0 0.51258562 0.51258562 0.47482876 1.0 0.50839041 0.50839041 0.48321917 1.0 0.50419521 0.50419521 0.49160959 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52069635 0.02298516 0.02298516 1.0 0.54139270 0.04597031 0.04597031 1.0 0.56208906 0.06895547 0.06895547 1.0 0.58278541 0.09194063 0.09194063 1.0 0.60348176 0.11492579 0.11492579 1.0 0.62417811 0.13791094 0.13791094 1.0 0.64487447 0.16089610 0.16089610 1.0 0.66557082 0.18388126 0.18388126 1.0 0.68626717 0.20686641 0.20686641 1.0 0.70696352 0.22985157 0.22985157 1.0 0.72765988 0.25283673 0.25283673 1.0 0.74835623 0.27582189 0.27582189 1.0 0.76905258 0.29880704 0.29880704 1.0 0.78974893 0.32179220 0.32179220 1.0 0.81044529 0.34477736 0.34477736 1.0