<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1532738197"><table cellspacing="0" cellpadding="0" border="0" id="yiv1532738197bodyDrftID" class="yiv1532738197"><tbody><tr><td id="yiv1532738197drftMsgContent" style="font: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="mso-spacerun:yes">                
</span>calculation = 'scf' ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">               
</span>restart_mode = 'from_scratch' ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">               
</span>etot_conv_thr = 1.0E-6<span style="mso-spacerun:yes">  </span>, </p>

<p class="MsoNormal"><span style="mso-spacerun:yes">              
</span>forc_conv_thr = 1.0D-6 ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">      
</span>outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">       </span>pseudo_dir =
'/home/mahdi/Desktop/Work/Graphene/Pseudo',<span style="mso-spacerun:yes">         </span></p>

<p class="MsoNormal"><span style="mso-spacerun:yes">               
</span>tprnfor<span style="mso-spacerun:yes">   </span>= .true.</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">               
</span>tstress = .true.</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">   </span>/</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">    </span>&SYSTEM</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                      
</span>ibrav = 4,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                   
</span>celldm(1) = 4.647804023,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                   </span><span style="mso-spacerun:yes"> </span>celldm(3) = 6 ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                        
</span>nat = 2,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                       
</span>ntyp = 1,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                    
</span>ecutwfc = 50 ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                    
</span>ecutrho = 500 ,<span style="mso-spacerun:yes">                      
</span></p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                
</span>occupations = 'smearing' ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                
</span>degauss= 0.01 ,</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                
</span>smearing= 'gaussian',</p>

<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>/</p>

<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>&ELECTRONS</p>

<p class="MsoNormal"><span style="mso-spacerun:yes">                 
</span>conv_thr = 1.D-6 , </p>

<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>/</p>

<p class="MsoNormal">ATOMIC_SPECIES</p>

<p class="MsoNormal">C<span style="mso-spacerun:yes">    </span>12.0107<span style="mso-spacerun:yes">    </span>C.pbe-van_bm.UPF</p>

<p class="MsoNormal">ATOMIC_POSITIONS (angstrom)</p>

<p class="MsoNormal">C<span style="mso-spacerun:yes">        </span>0.0<span style="mso-spacerun:yes">             </span>0.0<span style="mso-spacerun:yes">              </span>0.0<span style="mso-spacerun:yes">        </span></p>

<p class="MsoNormal">C<span style="mso-spacerun:yes">        </span>1.2306<span style="mso-spacerun:yes">          </span>0.71048725<span style="mso-spacerun:yes">       </span>0.0<span style="mso-spacerun:yes">        </span></p>

<p class="MsoNormal"><o:p> </o:p></p>

<p class="MsoNormal">K_POINTS {automatic}</p>

<p class="MsoNormal">20<span style="mso-spacerun:yes">   </span>20<span style="mso-spacerun:yes">   </span>1<span style="mso-spacerun:yes">       
</span>0<span style="mso-spacerun:yes">   </span>0<span style="mso-spacerun:yes">   </span>0<span style="mso-spacerun:yes">    </span></p><br><br><br>Mahdi Faghih nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.</td></tr></tbody></table></div></td></tr></table>