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    What do you mean by "it doesn't reach answer" ?<br>
    After the scf calculation you have to make a nscf calculation with
    "calculation='bands'" and a define a K-path.<br>
    Then execute bands.x. and plotband.x.<br>
    You;s better take a look to the examples for the procedure.<br>
    <br>
             Eric.<br>
    <br>
    On 04/18/2011 06:41 PM, Mahdi Faqieh nasiri wrote:
    <blockquote cite="mid:801183.33963.qm@web43142.mail.sp1.yahoo.com"
      type="cite">
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                  class="yiv1532738197" border="0" cellpadding="0"
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                      <td id="yiv1532738197drftMsgContent"
                        style="font-style: inherit; font-variant:
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                        inherit; font-size-adjust: inherit;
                        font-stretch: inherit; font-family: arial;
                        font-size: 10pt;">Dear all,<br>
                        <span id="yiv1532738197result_box"
                          class="yiv1532738197long_text"><span
                            style="background-color: rgb(255, 255,
                            255);" title="من دارم تلاش میکنم باند
                            استراکچر گرافن را رسم کنم.">I'm trying to
                            draw Graphene band structure.</span></span><span
                          id="yiv1532738197result_box"
                          class="yiv1532738197long_text"><span
                            style="background-color: rgb(255, 255,
                            255);" title="ولی نمودار بدست آمده با
                            نموداری که به روش زززز بدست می آید در فاصله
                            م تا ک بسیار متفاوت بدست می آید."></span></span><span
                          id="yiv1532738197result_box"
                          class="yiv1532738197long_text"><span
                            style="background-color: rgb(255, 255,
                            255);" title="فایل ورودی به شکل زیر میباشد"></span><span
                            style="background-color: rgb(255, 255,
                            255);" title="اشتباه کجاست؟"></span></span><br>
                        i write this input file, but it dosnt reach
                        answer.<br>
                        what is wrong in this input file?<br>
                        <br>
                        <p class="MsoNormal"><o:p> </o:p></p>
                        <p class="MsoNormal"><o:p> </o:p></p>
                        <p class="MsoNormal">&CONTROL</p>
                        <p class="MsoNormal"><span style="">                
                          </span>calculation = 'scf' ,</p>
                        <p class="MsoNormal"><span style="">               
                          </span>restart_mode = 'from_scratch' ,</p>
                        <p class="MsoNormal"><span style="">               
                          </span>etot_conv_thr = 1.0E-6<span style=""> 
                          </span>, </p>
                        <p class="MsoNormal"><span style="">              
                          </span>forc_conv_thr = 1.0D-6 ,</p>
                        <p class="MsoNormal"><span style="">      
                          </span>outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',</p>
                        <p class="MsoNormal"><span style="">       </span>pseudo_dir
                          =
                          '/home/mahdi/Desktop/Work/Graphene/Pseudo',<span
                            style="">         </span></p>
                        <p class="MsoNormal"><span style="">               
                          </span>tprnfor<span style="">   </span>=
                          .true.</p>
                        <p class="MsoNormal"><span style="">               
                          </span>tstress = .true.</p>
                        <p class="MsoNormal"><span style="">   </span>/</p>
                        <p class="MsoNormal"><span style="">    </span>&SYSTEM</p>
                        <p class="MsoNormal"><span style="">                      
                          </span>ibrav = 4,</p>
                        <p class="MsoNormal"><span style="">                   
                          </span>celldm(1) = 4.647804023,</p>
                        <p class="MsoNormal"><span style="">                  
                          </span><span style=""> </span>celldm(3) = 6 ,</p>
                        <p class="MsoNormal"><span style="">                        
                          </span>nat = 2,</p>
                        <p class="MsoNormal"><span style="">                       
                          </span>ntyp = 1,</p>
                        <p class="MsoNormal"><span style="">                    
                          </span>ecutwfc = 50 ,</p>
                        <p class="MsoNormal"><span style="">                    
                          </span>ecutrho = 500 ,<span style="">                      
                          </span></p>
                        <p class="MsoNormal"><span style="">                
                          </span>occupations = 'smearing' ,</p>
                        <p class="MsoNormal"><span style="">                
                          </span>degauss= 0.01 ,</p>
                        <p class="MsoNormal"><span style="">                
                          </span>smearing= 'gaussian',</p>
                        <p class="MsoNormal"><span style=""> </span>/</p>
                        <p class="MsoNormal"><span style=""> </span>&ELECTRONS</p>
                        <p class="MsoNormal"><span style="">                 
                          </span>conv_thr = 1.D-6 , </p>
                        <p class="MsoNormal"><span style=""> </span>/</p>
                        <p class="MsoNormal">ATOMIC_SPECIES</p>
                        <p class="MsoNormal">C<span style="">    </span>12.0107<span
                            style="">    </span>C.pbe-van_bm.UPF</p>
                        <p class="MsoNormal">ATOMIC_POSITIONS (angstrom)</p>
                        <p class="MsoNormal">C<span style="">        </span>0.0<span
                            style="">             </span>0.0<span
                            style="">              </span>0.0<span
                            style="">        </span></p>
                        <p class="MsoNormal">C<span style="">        </span>1.2306<span
                            style="">          </span>0.71048725<span
                            style="">       </span>0.0<span style="">       
                          </span></p>
                        <p class="MsoNormal"><o:p> </o:p></p>
                        <p class="MsoNormal">K_POINTS {automatic}</p>
                        <p class="MsoNormal">20<span style="">   </span>20<span
                            style="">   </span>1<span style="">       
                          </span>0<span style="">   </span>0<span
                            style="">   </span>0<span style="">    </span></p>
                        <br>
                        <br>
                        <br>
                        Mahdi Faghih nasiri<br>
                        MSC,<br>
                        Guilan University,<br>
                        Rasht, Iran.</td>
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      <pre wrap="">
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    </blockquote>
    <br>
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          <br>
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          Graduate University of Chinese Academy of Sciences<br>
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