&CONTROL calculation = 'nscf' restart_mode = 'from_scratch' prefix = cnt33H outdir ='/your/scratch/directory/' pseudo_dir ='/your/pseudopotential/directory/' tprnfor = .false. tstress = .false. / &SYSTEM ibrav = 6, a = 14.0, c = 32.0333, nat = 157, ntyp = 2, nbnd = 460, ecutwfc = 30, ecutrho = 270, occupations= 'smearing', smearing = 'cold', degauss = 0.015 / &ELECTRONS mixing_beta = 0.55, startingwfc = 'random', diagonalization='david', conv_thr = 1D-8 / ATOMIC_SPECIES C 12.00 C.pbe-rrkjus.UPF H 1.00 H.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 1.604762521 1.354368461 -0.003489032 C 1.608321274 1.357956648 2.464213769 C 1.599965801 1.351818867 4.926660665 C 1.604270758 1.350036958 7.390124898 C 1.593712005 1.347593238 9.856471526 C 1.584753578 1.362375848 12.309353125 C 1.576282390 1.336902023 14.785105194 C 1.583902007 1.362143752 17.260270710 C 1.593501784 1.347636454 19.712508009 C 1.603881736 1.349716464 22.179199594 C 1.599826673 1.351820650 24.641667664 C 1.608599654 1.358247725 27.105097660 C 1.604250239 1.353922958 29.572179686 C -0.369907787 2.062928871 1.231829141 C -0.371131420 2.067062412 3.690739722 C -0.375486516 2.059411596 6.158000521 C -0.380843822 2.048321139 8.611385392 C -0.379664706 2.079896974 11.072573232 C -0.367276359 2.134166754 13.526519563 C -0.367422673 2.134121446 16.042011606 C -0.380215465 2.080062206 18.496956045 C -0.381117905 2.047660937 20.957296969 C -0.375777032 2.059916812 23.411059576 C -0.371009044 2.066525011 25.878349436 C -0.370053381 2.063271418 28.336551445 C -0.370484484 2.068534673 30.801352424 C -1.973602643 0.710478463 -0.003357617 C -1.975522167 0.711188097 2.463325777 C -1.971306505 0.704361751 4.921740248 C -1.990300529 0.706877967 7.382722385 C -1.983776617 0.705370016 9.852906307 C -1.936226061 0.703543549 12.313604275 C -1.888667521 0.706840884 14.784289174 C -1.935966872 0.703410761 17.254902283 C -1.984663135 0.705445194 19.715802996 C -1.990324620 0.706769377 22.186737766 C -1.971309361 0.704314784 24.646621767 C -1.975964524 0.711325709 27.105988989 C -1.973033684 0.710320545 29.572037964 C -1.598675635 -1.354053459 1.231767031 C -1.601128191 -1.359117488 3.689348011 C -1.605316986 -1.360895241 6.157673554 C -1.605387766 -1.356418066 8.614273944 C -1.623414755 -1.368434574 11.080011943 C -1.603732611 -1.364606629 13.547173290 C -1.603958221 -1.364757583 16.021005554 C -1.623740145 -1.368431961 18.489223136 C -1.605410868 -1.356129398 20.954285927 C -1.605900885 -1.361339656 23.411434557 C -1.600794948 -1.358694931 25.879821546 C -1.598966340 -1.354288883 28.336630029 C -1.604952626 -1.356379492 30.801330851 C 0.373905340 -2.064564657 -0.003125761 C 0.375254026 -2.068945202 2.464022434 C 0.375404802 -2.062645583 4.924208862 C 0.373536172 -2.072838094 7.386250302 C 0.359538940 -2.073262620 9.855139912 C 0.345393029 -2.102423042 12.309191389 C 0.341361907 -2.130135984 14.784585757 C 0.344836744 -2.102337882 17.259677654 C 0.359353839 -2.073777543 19.713873475 C 0.373196651 -2.072542370 22.183190884 C 0.375290776 -2.062575396 24.644202801 C 0.375302343 -2.069336730 27.105355710 C 0.373713509 -2.063938895 29.571830617 C 1.975041801 -0.709200457 1.232326599 C 1.977913544 -0.709914629 3.691944421 C 1.980132864 -0.714888598 6.162154194 C 1.971151649 -0.715489685 8.622482886 C 1.958759619 -0.723714450 11.093926385 C 1.909134004 -0.731539931 13.558132952 C 1.909111277 -0.731621186 16.011315217 C 1.958412653 -0.724048798 18.475679731 C 1.970615724 -0.715447855 20.946173635 C 1.980490745 -0.715070680 23.407026070 C 1.977273555 -0.709750649 25.877169366 C 1.975358355 -0.709283723 28.336104828 C 1.980846152 -0.713262475 30.801350625 H 0.820622520 3.429010757 14.784322941 C 1.615048005 -1.344788562 -0.002682508 C 1.621679913 -1.346459316 2.465029281 C 1.609404068 -1.341687206 4.926420035 C 1.626828360 -1.353872042 7.392419856 C 1.597891398 -1.345801067 9.865739201 C 1.569876448 -1.359816657 12.315407634 C 1.564751116 -1.380979170 14.784874562 C 1.569136777 -1.359881021 17.253650060 C 1.598004841 -1.346363591 19.703484424 C 1.626243102 -1.353635571 22.176960855 C 1.609197019 -1.341679533 24.641982863 C 1.622021310 -1.346776846 27.104329132 C 1.614420906 -1.344277128 29.571417171 C 1.968487639 0.722174351 1.232735474 C 1.975959711 0.728277956 3.692968352 C 1.971623739 0.721595610 6.162345192 C 1.964176128 0.715176055 8.622834320 C 1.962710717 0.730549652 11.100449721 C 1.881063097 0.699957501 13.569835588 C 1.880934018 0.699958889 16.000074701 C 1.962255874 0.730206396 18.469131541 C 1.963507010 0.714878755 20.945724573 C 1.972107933 0.721751896 23.406775451 C 1.975229401 0.728050377 25.876062106 C 1.968851942 0.722317603 28.335671675 C 1.980689165 0.728664430 30.801353185 C 0.359825530 2.067137139 -0.003275584 C 0.359348914 2.076818370 2.464026153 C 0.357058735 2.059296521 4.926201162 C 0.351711147 2.063806616 7.386702437 C 0.351081269 2.051917605 9.846181458 C 0.354505262 2.122216061 12.293280378 C 0.432363352 2.396212286 14.784628148 C 0.354031283 2.121808904 17.276178812 C 0.350794969 2.052100995 19.722564484 C 0.351422919 2.063300749 22.182621151 C 0.356985321 2.059257334 24.642102416 C 0.359414620 2.077302424 27.105271187 C 0.359643708 2.066403669 29.571976128 C -1.606440608 1.341481470 1.232213652 C -1.614726261 1.344644434 3.690533230 C -1.620129076 1.340169272 6.158123519 C -1.622073426 1.335495387 8.615501971 C -1.620170426 1.343642933 11.082739065 C -1.520065116 1.337648531 13.544439940 C -1.519927249 1.337682293 16.023790624 C -1.620744517 1.343665687 18.486477536 C -1.622106089 1.335131714 20.953065858 C -1.620796956 1.340615716 23.410941258 C -1.614180026 1.344166285 25.878539885 C -1.606822815 1.341799438 28.336175070 C -1.620709089 1.348721630 30.801357149 C -1.969051220 -0.724179088 -0.002826108 C -1.973923198 -0.730289358 2.464443478 C -1.962111170 -0.725122751 4.923325957 C -1.984986986 -0.735295293 7.382992112 C -1.976644481 -0.727244012 9.853771638 C -1.962917654 -0.727561643 12.315761115 C -1.937507442 -0.707472075 14.784319387 C -1.962604049 -0.727399514 17.252636901 C -1.977441099 -0.727363557 19.714910855 C -1.984875057 -0.735217044 22.186437347 C -1.962177580 -0.725086178 24.645019767 C -1.974441712 -0.730422752 27.104873002 C -1.968375119 -0.723910671 29.571533800 C -0.355641815 -2.063106838 1.232235522 C -0.353782743 -2.076160224 3.691507285 C -0.353835935 -2.073120090 6.161370533 C -0.362560711 -2.063265032 8.616754590 C -0.379853741 -2.099077454 11.078948031 C -0.387709191 -2.108991418 13.548960723 C -0.388083542 -2.109247467 16.019530143 C -0.380193269 -2.099196258 18.490484777 C -0.362829449 -2.062837236 20.951850127 C -0.354148661 -2.073796300 23.407837170 C -0.353753300 -2.075433158 25.877638861 C -0.355783458 -2.063486244 28.336203599 C -0.355921580 -2.076831243 30.801375741 K_POINTS (gamma)