<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1552915116438_3680"><span id="yui_3_16_0_ym19_1_1552915116438_5419">I wish to study band and DOS of BCN nanotube with CoWC cluster.</span></div><div id="yui_3_16_0_ym19_1_1552915116438_5423"><span id="yui_3_16_0_ym19_1_1552915116438_5422">The scf is not converging <br></span></div><div id="yui_3_16_0_ym19_1_1552915116438_5439"><span id="yui_3_16_0_ym19_1_1552915116438_5422">I already got perfect results for BCN nanotube</span></div><div id="yui_3_16_0_ym19_1_1552915116438_5431"><span id="yui_3_16_0_ym19_1_1552915116438_5422">I appreciate if someone give me hint refarding any possible modification in input file</span></div><div id="yui_3_16_0_ym19_1_1552915116438_5488">-----------------------------------------------------------------------------------------------<br><span id="yui_3_16_0_ym19_1_1552915116438_5422"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1552915116438_5489"><span id="yui_3_16_0_ym19_1_1552915116438_5422">&CONTROL<br id="yui_3_16_0_ym19_1_1552915116438_5553"> calculation = 'scf',<br id="yui_3_16_0_ym19_1_1552915116438_5554"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1552915116438_5555"> prefix = 'BCN-CoWCtube',<br id="yui_3_16_0_ym19_1_1552915116438_5556"> pseudo_dir = '~/pseudo_directory',<br id="yui_3_16_0_ym19_1_1552915116438_5557"> outdir = './OUT',<br id="yui_3_16_0_ym19_1_1552915116438_5558">/<br id="yui_3_16_0_ym19_1_1552915116438_5559">&SYSTEM<br id="yui_3_16_0_ym19_1_1552915116438_5560">ibrav= 0,<br id="yui_3_16_0_ym19_1_1552915116438_5561">nat= 152,<br id="yui_3_16_0_ym19_1_1552915116438_5562">ntyp= 5,<br id="yui_3_16_0_ym19_1_1552915116438_5563">ecutwfc =70.0,<br id="yui_3_16_0_ym19_1_1552915116438_5564">ecutrho=700.0,<br id="yui_3_16_0_ym19_1_1552915116438_5565">occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,<br id="yui_3_16_0_ym19_1_1552915116438_5566">nbnd=500,<br id="yui_3_16_0_ym19_1_1552915116438_5567">/<br id="yui_3_16_0_ym19_1_1552915116438_5568">&ELECTRONS<br id="yui_3_16_0_ym19_1_1552915116438_5569">electron_maxstep = 500,<br id="yui_3_16_0_ym19_1_1552915116438_5570">mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1552915116438_5571">conv_thr = 1.0d-7,<br id="yui_3_16_0_ym19_1_1552915116438_5572">/</span></div><div id="yui_3_16_0_ym19_1_1552915116438_5634" dir="ltr"><span id="yui_3_16_0_ym19_1_1552915116438_5422">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1552915116438_5703">C 12.01 C.pbe-n-kjpaw_psl.1.0.0.UPF<br id="yui_3_16_0_ym19_1_1552915116438_5704">B 10.81 B.pbe-n-kjpaw_psl.1.0.0.UPF<br id="yui_3_16_0_ym19_1_1552915116438_5705">N 14.01 N.pbe-n-kjpaw_psl.1.0.0.UPF<br id="yui_3_16_0_ym19_1_1552915116438_5706">Co 58.93 Co.pbe-spn-rrkjus_psl.0.3.1.UPF<br id="yui_3_16_0_ym19_1_1552915116438_5707">W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF<br 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id="yui_3_16_0_ym19_1_1552915116438_5727">C 0.2429265226304267 0.4721128071054466 0.0385225676129366<br id="yui_3_16_0_ym19_1_1552915116438_5728">C 0.2442924665502701 0.4689456816671509 0.3747705378657145<br id="yui_3_16_0_ym19_1_1552915116438_5729">C 0.2390753163001946 0.4841122836927809 0.7094822395262597<br id="yui_3_16_0_ym19_1_1552915116438_5730">C 0.3223571547442248 0.5194747468829490 0.2067872613593380<br id="yui_3_16_0_ym19_1_1552915116438_5731">C 0.3216969676787400 0.5222768098629160 0.5415483465471596<br id="yui_3_16_0_ym19_1_1552915116438_5732">C 0.3217864035391713 0.5234551188838665 0.8728670914361842<br id="yui_3_16_0_ym19_1_1552915116438_5733">C 0.1690199449900334 0.3898094985990710 0.2053218622220641<br id="yui_3_16_0_ym19_1_1552915116438_5734">C 0.1589287289493697 0.4077065479466739 0.5438965580769946<br id="yui_3_16_0_ym19_1_1552915116438_5735">C 0.1521249518600385 0.4188552396621361 0.8847410791363330<br id="yui_3_16_0_ym19_1_1552915116438_5736">C 0.0047344283597255 0.2113476208947986 0.0388038617138449<br id="yui_3_16_0_ym19_1_1552915116438_5849">C 0.0041591197276603 0.2118409548002518 0.3748710791891554<br id="yui_3_16_0_ym19_1_1552915116438_5850">C 0.0056840549417387 0.2117728675188886 0.7081294178552540<br id="yui_3_16_0_ym19_1_1552915116438_5851">C 0.0775287104967504 0.3299866160679485 0.0421625741057028<br id="yui_3_16_0_ym19_1_1552915116438_5852">C 0.0773303137788943 0.3291687756734873 0.3738671660048070<br id="yui_3_16_0_ym19_1_1552915116438_5853">C 0.0751610620772993 0.3330708754733038 0.7090246456142566<br id="yui_3_16_0_ym19_1_1552915116438_5854">C 0.0552989709014113 0.3038340828694572 0.2070265239818738<br id="yui_3_16_0_ym19_1_1552915116438_5855">C 0.0547849724777763 0.3057262801584457 0.5431789272936172<br id="yui_3_16_0_ym19_1_1552915116438_5856">C 0.0548390985479443 0.3056152407820534 0.8741319468807447<br id="yui_3_16_0_ym19_1_1552915116438_5857">C 0.9948446301982088 0.1602948010017613 0.0391105120917317<br id="yui_3_16_0_ym19_1_1552915116438_5858">C 0.9952654554819347 0.1611337934932990 0.3737933543877574<br id="yui_3_16_0_ym19_1_1552915116438_5859">C 0.9956865314845373 0.1607134984471301 0.7075873164439201<br id="yui_3_16_0_ym19_1_1552915116438_5860">C 0.9943774702454959 0.1360163454111003 0.2067984230944475<br id="yui_3_16_0_ym19_1_1552915116438_5861">C 0.9952300609487210 0.1364259335870841 0.5400663926569038<br id="yui_3_16_0_ym19_1_1552915116438_5862">C 0.9932887436271898 0.1345292181687583 0.8731480314754734<br id="yui_3_16_0_ym19_1_1552915116438_5863">C 0.0122658444221031 0.0668962928831931 0.0403570338830548<br id="yui_3_16_0_ym19_1_1552915116438_5864">C 0.0238961315074775 0.0772478969202837 0.3721404563635957<br id="yui_3_16_0_ym19_1_1552915116438_5865">C 0.0144949479220600 0.0688523826824152 0.7050798731794998<br id="yui_3_16_0_ym19_1_1552915116438_5866">C 0.1139214102040711 0.0087086900563023 0.0373496874258450<br id="yui_3_16_0_ym19_1_1552915116438_5867">C 0.1152087969387097 0.0108266362690017 0.3710089627588360<br id="yui_3_16_0_ym19_1_1552915116438_5868">C 0.1144698021706390 0.0096534261566532 0.7046363411643810<br id="yui_3_16_0_ym19_1_1552915116438_5869">C 0.0406628278670027 0.0425247627888297 0.0390837443928262<br id="yui_3_16_0_ym19_1_1552915116438_5870">C 0.0458307227677821 0.0470955810949647 0.3718174700199057<br id="yui_3_16_0_ym19_1_1552915116438_5871">C 0.0416870784666301 0.0433693712999030 0.7049725390040535<br id="yui_3_16_0_ym19_1_1552915116438_5872">C 0.1574301752122977 0.0020910232889193 0.0367644255808699<br id="yui_3_16_0_ym19_1_1552915116438_5873">C 0.1591694342794696 0.0052981965821459 0.3702353991719178<br id="yui_3_16_0_ym19_1_1552915116438_5874">C 0.1583774841795673 0.0038752648255667 0.7037422809603910<br id="yui_3_16_0_ym19_1_1552915116438_5875">C 0.0945184404340296 0.0158360567145195 0.2038980046586545<br id="yui_3_16_0_ym19_1_1552915116438_5876">C 0.0947900873261673 0.0161639619858747 0.5383296368831907<br 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id="yui_3_16_0_ym19_1_1552915116438_6181">B 0.5229405817574957 0.5180168481465159 0.7039880172896886<br id="yui_3_16_0_ym19_1_1552915116438_6182">B 0.2186599947746757 0.4423598643457112 0.2054877723091906<br id="yui_3_16_0_ym19_1_1552915116438_6183">B 0.2120371350066748 0.4569911069858108 0.5394642910590406<br id="yui_3_16_0_ym19_1_1552915116438_6184">B 0.2080924016406485 0.4652359597521070 0.8826216455369504<br id="yui_3_16_0_ym19_1_1552915116438_6185">B 0.1311467528711177 0.3799685563156459 0.0414872088872116<br id="yui_3_16_0_ym19_1_1552915116438_6186">B 0.1323585318090466 0.3753067002886752 0.3735901057944986<br id="yui_3_16_0_ym19_1_1552915116438_6187">B 0.1242157203900263 0.3886167367298654 0.7136277975624807<br id="yui_3_16_0_ym19_1_1552915116438_6188">B 0.0176518811474651 0.2455203197956166 0.2063632454963198<br id="yui_3_16_0_ym19_1_1552915116438_6189">B 0.0187132052722134 0.2465380232533647 0.5421141300142978<br id="yui_3_16_0_ym19_1_1552915116438_6190">B 0.0190612108561794 0.2464596060486173 0.8736207899286512<br id="yui_3_16_0_ym19_1_1552915116438_6191">B 0.0066456719593475 0.0918994612606454 0.2061968576993607<br id="yui_3_16_0_ym19_1_1552915116438_6192">B 0.0081486059637541 0.0929688643519597 0.5390433808916271<br id="yui_3_16_0_ym19_1_1552915116438_6193">B 0.0016680768953066 0.0875694211975073 0.8727714408410847<br id="yui_3_16_0_ym19_1_1552915116438_6194">B 0.1858318114215223 0.0050513452700756 0.2031947675128691<br id="yui_3_16_0_ym19_1_1552915116438_6195">B 0.1862361255485183 0.0058732233433219 0.5369448947300413<br id="yui_3_16_0_ym19_1_1552915116438_6196">B 0.1858233871771517 0.0050365425071277 0.8701480261629015<br id="yui_3_16_0_ym19_1_1552915116438_6197">B 0.5120226299246866 0.2998855562291283 0.1995194359102612<br id="yui_3_16_0_ym19_1_1552915116438_6198">B 0.5069039981148862 0.2999081529873990 0.5344757294972595<br id="yui_3_16_0_ym19_1_1552915116438_6199">B 0.5001601416819881 0.2997186288153983 0.8670512992108428<br id="yui_3_16_0_ym19_1_1552915116438_6200">N 0.4516065370101643 0.5557675845490877 0.0386819069144835<br id="yui_3_16_0_ym19_1_1552915116438_6201">N 0.4516634183655270 0.5558799499946971 0.3724711471793896<br id="yui_3_16_0_ym19_1_1552915116438_6202">N 0.4514374263584244 0.5557836583366083 0.7056023020573434<br id="yui_3_16_0_ym19_1_1552915116438_6203">N 0.2953436264316380 0.5073112180237374 0.0399367867243186<br id="yui_3_16_0_ym19_1_1552915116438_6204">N 0.2957688301170833 0.5064544024939153 0.3733656901542872<br id="yui_3_16_0_ym19_1_1552915116438_6205">N 0.2943880981478841 0.5116409421669346 0.7081017378835810<br id="yui_3_16_0_ym19_1_1552915116438_6206">N 0.0588483914276026 0.0320625093796139 0.2046671765887424<br id="yui_3_16_0_ym19_1_1552915116438_6207">N 0.0591008042759356 0.0322906576734425 0.5385443814641704<br id="yui_3_16_0_ym19_1_1552915116438_6208">N 0.0576960676455087 0.0310558786789201 0.8718512013115571<br id="yui_3_16_0_ym19_1_1552915116438_6209">N 0.3241210471622367 0.0655372772568654 0.0355079122734878<br id="yui_3_16_0_ym19_1_1552915116438_6210">N 0.3242721823536030 0.0656675051148170 0.3678578643292951<br id="yui_3_16_0_ym19_1_1552915116438_6324">N 0.3241906483925092 0.0655945552296018 0.7010291894653733<br id="yui_3_16_0_ym19_1_1552915116438_6325">N 0.5434507546983554 0.4092829211779474 0.2025690391705552<br id="yui_3_16_0_ym19_1_1552915116438_6326">N 0.5425074965240455 0.4091127054462405 0.5338863719503522<br id="yui_3_16_0_ym19_1_1552915116438_6327">N 0.5409532032356097 0.4088791991236960 0.8691456992151672<br id="yui_3_16_0_ym19_1_1552915116438_6328">Co 0.3871758477498162 0.3898755868048980 0.3036405707379046<br id="yui_3_16_0_ym19_1_1552915116438_6329">Co 0.2100741059021942 0.2246645096105837 0.7395908569851741<br id="yui_3_16_0_ym19_1_1552915116438_6330">Co 0.2321744383860107 0.2100569503194905 0.2363407440751502<br id="yui_3_16_0_ym19_1_1552915116438_6331">Co 0.3638252044700252 0.4025611577690569 0.7533501480602638<br id="yui_3_16_0_ym19_1_1552915116438_6332">Co 0.4402500498572124 0.2724634713326068 0.3497036249266827<br id="yui_3_16_0_ym19_1_1552915116438_6333">Co 0.2052568313044603 0.4019582288683097 0.7512815750636008<br id="yui_3_16_0_ym19_1_1552915116438_6334">Co 0.3340056065056700 0.2260264527417064 0.2660852818173680<br id="yui_3_16_0_ym19_1_1552915116438_6335">Co 0.2755035532898020 0.3898495696997060 0.7445298057192247<br id="yui_3_16_0_ym19_1_1552915116438_6336">Co 0.3978795674828959 0.3162758303838729 0.2903223450232773<br id="yui_3_16_0_ym19_1_1552915116438_6337">Co 0.1945138881837423 0.3084665965464453 0.7314500077665684<br id="yui_3_16_0_ym19_1_1552915116438_6338">Co 0.3089133735119134 0.2966983766779236 0.2486554913998802<br id="yui_3_16_0_ym19_1_1552915116438_6339">Co 0.2806371630492137 0.3145390896095606 0.7472034938995549<br id="yui_3_16_0_ym19_1_1552915116438_6340">W 0.2251929193989781 0.2723285569151059 0.0366934910064458<br id="yui_3_16_0_ym19_1_1552915116438_6341">W 0.3825803824265535 0.3472480542223053 0.9921690519964912<br id="yui_3_16_0_ym19_1_1552915116438_6342">W 0.3092301036535190 0.3765201897966364 0.0468258290699524<br id="yui_3_16_0_ym19_1_1552915116438_6343">W 0.3122425093754657 0.2480530382148345 0.8975770120693198<br id="yui_3_16_0_ym19_1_1552915116438_6344">W 0.2115398494028753 0.3634517644107333 0.0349881164215802<br id="yui_3_16_0_ym19_1_1552915116438_6345">W 0.4100407113762046 0.2649482906502385 0.0131595225348420<br id="yui_3_16_0_ym19_1_1552915116438_6346">W 0.3681211615151270 0.3292939364519682 0.5939458576962195<br id="yui_3_16_0_ym19_1_1552915116438_6347">W 0.2192322466976435 0.2736931971764207 0.4211392120484589<br id="yui_3_16_0_ym19_1_1552915116438_6348">W 0.2804158044717298 0.2318717667020493 0.5535895713111003<br id="yui_3_16_0_ym19_1_1552915116438_6349">W 0.3079162152925292 0.3773053534542896 0.4435301052166594<br id="yui_3_16_0_ym19_1_1552915116438_6350">W 0.3834996624421478 0.2498713584056418 0.5995202124455616<br id="yui_3_16_0_ym19_1_1552915116438_6351">W 0.2085806240636217 0.3710943549637804 0.4382849843027259<br id="yui_3_16_0_ym19_1_1552915116438_6352">CELL_PARAMETERS { angstrom }<br id="yui_3_16_0_ym19_1_1552915116438_6353"> 30.0000000000000000 0.0000000000000000 0.0000000000000000<br id="yui_3_16_0_ym19_1_1552915116438_6354"> -15.0000000000000000 25.9807621134999991 0.0000000000000000<br id="yui_3_16_0_ym19_1_1552915116438_6355"> 0.0000000000000000 0.0000000000000000 7.3784999847000003<br id="yui_3_16_0_ym19_1_1552915116438_6356">K_POINTS {automatic}<br id="yui_3_16_0_ym19_1_1552915116438_6357">1 1 2 0 0 0<br id="yui_3_16_0_ym19_1_1552915116438_6358"></span></div><div id="yui_3_16_0_ym19_1_1552915116438_3686"> </div><div id="yui_3_16_0_ym19_1_1552915116438_3682" class="signature"><div id="yui_3_16_0_ym19_1_1552915116438_3681">--------------------------------------------------------------------- <br><br><strong><font color="#0000ff" size="4">Dr. Sohail Ahmad</font></strong></div><div id="yui_3_16_0_ym19_1_1552915116438_8043"><font color="#0000ff">Assistant Professor</font></div><div id="yui_3_16_0_ym19_1_1552915116438_5584"><font id="yui_3_16_0_ym19_1_1552915116438_5583" color="#0000ff">Department of Physics</font></div><div><font color="#0000ff">Faculty of Science, P. O. Box - 9004</font></div><div><font color="#0000ff">King Khalid University</font></div><div><font color="#0000ff">Abha, Saudi Arabia</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff">Contact: +966 (0) 556776986 (M)<br></font>--------------------------------------------------------------------<br></div></div></div></body></html>