<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><span id="result_box" class="short_text" lang="en"><span class="alt-edited">Greetings to all</span></span>;</div><div>i run my bands as ban.in input file to plot band structure but i faced following error every time:<br data-mce-bogus="1"></div><div><span id="result_box" class="short_text" lang="en"><span class="alt-edited"> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br><br> ethr = 4.46E-12, avg # of iterations =118.6<br><br> total cpu time spent up to now is 88992.3 secs<br><br> End of band structure calculation<br><br> Number of k-points >= 100: set verbosity='high' to print the bands.<br><br> Writing output data file pwscf.save<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine create_directory: (13):<br> /home/hamed/Desktop/project28/out/pwscf.save/K00001 non existent or non writable<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><br data-mce-bogus="1"></span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><br data-mce-bogus="1"></span></span></div><div>and this is my input file:<br><span class="short_text" lang="en"><span class="alt-edited"><br data-mce-bogus="1"></span></span></div><div>&CONTROL <br> calculation = 'bands' , <br> restart_mode = 'from_scratch' , <br> etot_conv_thr = 1.0E-8 , <br> forc_conv_thr = 1.0D-8 , <br> outdir='/home/hamed/Desktop/project28/out', <br> pseudo_dir = '/home/hamed/Desktop/project28/pp', <br> wf_collect=.true. <br> tprnfor = .true. <br> tstress = .true. <br> / <br> &SYSTEM <br> ibrav = 4, <br> celldm(1) =23.283769446, <br> celldm(3) =1.217393089 , <br> nbnd = 140, <br> nat = 55, <br> ntyp = 6, <br> ecutwfc = 35 , <br> ecutrho = 280, <br> occupations = 'smearing' , <br> degauss= 0.01 , <br> smearing= 'gaussian', <br> <br> / <br> &ELECTRONS <br> conv_thr = 1.D-8 , <br> <br> / <br>&IONS <br> ion_dynamics= 'bfgs' <br> <br>/ <br> &CELL <br> cell_dynamics = 'bfgs' , <br> cell_factor = 2 <br> / <br>ATOMIC_SPECIES <br>C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF <br>B 10.811 B.pbe-n-rrkjus_psl.0.1.UPF <br>Cu 63.546 Cu.pbe-dn-rrkjus_psl.0.2.UPF <br>O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF <br>H 1.008 H.pbe-rrkjus_psl.0.1.UPF <br>S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF <br>ATOMIC_POSITIONS (angstrom) <br>C 1.253056058 0.728499925 5.793572760 <br>C 0.020293668 1.433308310 5.779304528 <br>C 0.013091566 2.851767406 5.833620281 <br>C -1.214509316 3.567497104 5.800680517 <br>C -1.220772638 4.988579301 5.840754158 <br>C -2.445229766 5.704078649 5.783354954 <br>C -2.439489676 7.124066129 5.803688291 <br>C -3.672105390 7.836981110 5.783115733 <br>C -3.672255326 9.262338756 5.785523850 <br>C -4.906665921 9.975276746 5.780259612 <br>C 3.723833065 0.728382393 5.784090751 <br>C 2.488588506 1.449296816 5.827831717 <br>C 2.489074693 2.860548478 5.930868913 <br>C 1.230271317 3.565507359 5.970973772 <br>C 1.199357126 4.960176219 6.133051277 <br>C 0.005825169 5.685248072 5.986543101 <br>C 0.024508305 7.128782752 5.958253155 <br>C -1.197846037 7.834048948 5.849330785 <br>C -1.204275478 9.263962015 5.800326425 <br>C -2.437910514 9.975111777 5.781241420 <br>C 6.186051288 0.726295568 5.737122762 <br>C 4.957321026 1.432434187 5.757412150 <br>C 4.965384898 2.850890115 5.791204313 <br>C 3.748968289 3.565373447 5.928307246 <br>C 3.781839565 4.958456614 6.069348414 <br>B 2.501143952 5.705435056 6.582467008 <br>C 2.488729089 7.196591462 6.101120411 <br>C 1.264451189 7.867480911 5.968349551 <br>C 1.254447527 9.277958696 5.828269510 <br>C 0.022422559 9.979978601 5.778190727 <br>C 8.649505485 0.730362314 5.730331715 <br>C 7.418813822 1.437955850 5.716467520 <br>C 7.421656703 2.857576569 5.713931715 <br>C 6.192754793 3.566826544 5.757259958 <br>C 6.199234394 4.988032075 5.791823121 <br>C 4.972068230 5.684154180 5.924865660 <br>C 4.952351014 7.128064167 5.921472082 <br>C 3.712860290 7.866751713 5.948847655 <br>C 3.722625982 9.277557595 5.821159905 <br>C 2.488547895 9.982803891 5.790090550 <br>C 11.112672153 0.727222553 5.749382346 <br>C 9.879980804 1.438630710 5.727904922 <br>C 9.878323078 2.858075210 5.734196731 <br>C 8.650019464 3.569241044 5.718687980 <br>C 8.650167652 4.992757303 5.739913932 <br>C 7.424026573 5.703939579 5.759442241 <br>C 7.416917977 7.123902594 5.785831667 <br>C 6.174593757 7.833851539 5.825220016 <br>C 6.181248117 9.264492572 5.791622945 <br>C 4.954812626 9.980312862 5.775515750 <br>Cu 1.896423418 5.707377314 9.659955804 <br>O 2.623028261 5.723778529 8.066088705 <br>S 1.342254238 5.730256612 11.690703440 <br>H 2.342160825 5.032112322 12.301434219 <br>H 0.484635755 4.683834683 11.835704857 <br>K_POINTS {tpiba} <br> 151 <br>0 0 0 1 <br>0.01 0 0 1 <br>0.02 0 0 1 <br>0.03 0 0 1 <br>0.04 0 0 1 <br>0.05 0 0 1 <br>0.06 0 0 1 <br>0.07 0 0 1 <br>0.08 0 0 1 <br>0.09 0 0 1 <br>0.1 0 0 1 <br>0.11 0 0 1 <br>0.12 0 0 1 <br>0.13 0 0 1 <br>0.14 0 0 1 <br>0.15 0 0 1 <br>0.16 0 0 1 <br>0.17 0 0 1 <br>0.18 0 0 1 <br>0.19 0 0 1 <br>0.2 0 0 1 <br>0.21 0 0 1 <br>0.22 0 0 1 <br>0.23 0 0 1 <br>0.24 0 0 1 <br>0.25 0 0 1 <br>0.26 0 0 1 <br>0.27 0 0 1 <br>0.28 0 0 1 <br>0.29 0 0 1 <br>0.3 0 0 1 <br>0.31 0 0 1 <br>0.32 0 0 1 <br>0.33 0 0 1 <br>0.34 0 0 1 <br>0.35 0 0 1 <br>0.36 0 0 1 <br>0.37 0 0 1 <br>0.38 0 0 1 <br>0.39 0 0 1 <br>0.4 0 0 1 <br>0.41 0 0 1 <br>0.42 0 0 1 <br>0.43 0 0 1 <br>0.44 0 0 1 <br>0.45 0 0 1 <br>0.46 0 0 1 <br>0.47 0 0 1 <br>0.48 0 0 1 <br>0.49 0 0 1 <br>0.5 0 0 1 <br>0.49666 0.0066 0 1 <br>0.49332 0.0132 0 1 <br>0.48998 0.0198 0 1 <br>0.48664 0.0264 0 1 <br>0.4833 0.033 0 1 <br>0.47996 0.0396 0 1 <br>0.47662 0.0462 0 1 <br>0.47328 0.0528 0 1 <br>0.46994 0.0594 0 1 <br>0.4666 0.066 0 1 <br>0.46326 0.0726 0 1 <br>0.45992 0.0792 0 1 <br>0.45658 0.0858 0 1 <br>0.45324 0.0924 0 1 <br>0.4499 0.099 0 1 <br>0.44656 0.1056 0 1 <br>0.44322 0.1122 0 1 <br>0.43988 0.1188 0 1 <br>0.43654 0.1254 0 1 <br>0.4332 0.132 0 1 <br>0.42986 0.1386 0 1 <br>0.42652 0.1452 0 1 <br>0.42318 0.1518 0 1 <br>0.41984 0.1584 0 1 <br>0.4165 0.165 0 1 <br>0.41316 0.1716 0 1 <br>0.40982 0.1782 0 1 <br>0.40648 0.1848 0 1 <br>0.40314 0.1914 0 1 <br>0.3998 0.198 0 1 <br>0.39646 0.2046 0 1 <br>0.39312 0.2112 0 1 <br>0.38978 0.2178 0 1 <br>0.38644 0.2244 0 1 <br>0.3831 0.231 0 1 <br>0.37976 0.2376 0 1 <br>0.37642 0.2442 0 1 <br>0.37308 0.2508 0 1 <br>0.36974 0.2574 0 1 <br>0.3664 0.264 0 1 <br>0.36306 0.2706 0 1 <br>0.35972 0.2772 0 1 <br>0.35638 0.2838 0 1 <br>0.35304 0.2904 0 1 <br>0.3497 0.297 0 1 <br>0.34636 0.3036 0 1 <br>0.34302 0.3102 0 1 <br>0.33968 0.3168 0 1 <br>0.33634 0.3234 0 1 <br>0.333 0.333 0 1 <br>0.32634 0.32634 0 1 <br>0.31968 0.31968 0 1 <br>0.31302 0.31302 0 1 <br>0.30636 0.30636 0 1 <br>0.2997 0.2997 0 1 <br>0.29304 0.29304 0 1 <br>0.28638 0.28638 0 1 <br>0.27972 0.27972 0 1 <br>0.27306 0.27306 0 1 <br>0.2664 0.2664 0 1 <br>0.25974 0.25974 0 1 <br>0.25308 0.25308 0 1 <br>0.24642 0.24642 0 1 <br>0.23976 0.23976 0 1 <br>0.2331 0.2331 0 1 <br>0.22644 0.22644 0 1 <br>0.21978 0.21978 0 1 <br>0.21312 0.21312 0 1 <br>0.20646 0.20646 0 1 <br>0.1998 0.1998 0 1 <br>0.19314 0.19314 0 1 <br>0.18648 0.18648 0 1 <br>0.17982 0.17982 0 1 <br>0.17316 0.17316 0 1 <br>0.1665 0.1665 0 1 <br>0.15984 0.15984 0 1 <br>0.15318 0.15318 0 1 <br>0.14652 0.14652 0 1 <br>0.13986 0.13986 0 1 <br>0.1332 0.1332 0 1 <br>0.12654 0.12654 0 1 <br>0.11988 0.11988 0 1 <br>0.11322 0.11322 0 1 <br>0.10656 0.10656 0 1 <br>0.0999 0.0999 0 1 <br>0.09324 0.09324 0 1 <br>0.08658 0.08658 0 1 <br>0.07992 0.07992 0 1 <br>0.07326 0.07326 0 1 <br>0.0666 0.0666 0 1 <br>0.05994 0.05994 0 1 <br>0.05328 0.05328 0 1 <br>0.04662 0.04662 0 1 <br>0.03996 0.03996 0 1 <br>0.0333 0.0333 0 1 <br>0.02664 0.02664 0 1 <br>0.01998 0.01998 0 1 <br>0.01332 0.01332 0 1 <br>0.00666 0.00666 0 1 <br>0 0 0 1</div><div><span class="short_text" lang="en"><span class="alt-edited"><span id="result_box" class="short_text" lang="en"><span>I am</span> <span>very grateful</span> <span>if you</span> <span>help me</span><span class="">.</span></span></span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><span class="short_text" lang="en"><span class=""><br data-mce-bogus="1"></span></span></span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><span class="short_text" lang="en"><span class="">your sincerely;</span></span></span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><span class="short_text" lang="en"><span class=""> Hamed asadi<br></span></span></span></span></div><div><span class="short_text" lang="en"><span class="alt-edited"><span class="short_text" lang="en"><span class="">K.N.TOOSI university of technology<br data-mce-bogus="1"></span></span></span></span></div></div></body></html>