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<DIV><FONT face="Times New Roman" size=4>Dear pwscf users:</FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>    Because of the need of research, I tried to calculate the properties of pt Bulk and the pt(111) surface containing 20 pt atoms with pwscf, however,when calculating, error information was found, it displayed: </FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>=======================================================</FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>        <STRONG>  "from data_structure: error   #  1</STRONG></FONT></DIV>
<DIV><FONT face="Times New Roman" size=4><STRONG>           too many sticks"</STRONG></FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>=======================================================</FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>    I am really newbie in this thing, sorry about these naive questions...</FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>And this is the input file:</FONT></DIV>
<DIV><FONT face="Times New Roman" size=4>    Thanks a lot</FONT></DIV>
<DIV><FONT size=4><FONT face="Times New Roman">    </FONT>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>&CONTROL<BR><SPAN style="mso-spacerun: yes">                 </SPAN>calculation = 'scf' ,<BR><SPAN style="mso-spacerun: yes">                </SPAN>restart_mode = 'from_scratch' ,<BR><SPAN style="mso-spacerun: yes">                      </SPAN>outdir = '/home/olh/tmp/' ,<BR><SPAN style="mso-spacerun: yes">                      </SPAN>wfcdir = '/home/olh/work/' ,<BR><SPAN style="mso-spacerun: yes">                  </SPAN></FONT></FONT></SPAN><SPAN lang=PT-BR style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: PT-BR"><FONT size=3><FONT face="Times New Roman">pseudo_dir = '/home/olh/pseudo/' ,<BR><SPAN style="mso-spacerun: yes">     </SPAN><SPAN style="mso-spacerun: yes">                 </SPAN></FONT></FONT></SPAN><SPAN lang=EN-US style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"><FONT face="Times New Roman"><FONT size=3>prefix = 'Pt(111)_20' ,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>tstress = .true. ,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>tprnfor = .true. ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes">                       </SPAN>ibrav = 0,<BR><SPAN style="mso-spacerun: yes">                           </SPAN>A = 5.549 ,<BR><SPAN style="mso-spacerun: yes">                           </SPAN>B = 5.549 ,<BR><SPAN style="mso-spacerun: yes">           </SPAN><SPAN style="mso-spacerun: yes">                </SPAN>C = 21.062 ,<BR><SPAN style="mso-spacerun: yes">                       </SPAN>cosAB = -0.5 ,<BR><SPAN style="mso-spacerun: yes">                       </SPAN>cosAC = 0 ,<BR><SPAN style="mso-spacerun: yes">                       </SPAN>cosBC = 0 ,<BR><SPAN style="mso-spacerun: yes">                         </SPAN>nat = 20,<BR><SPAN style="mso-spacerun: yes">                        </SPAN>ntyp = 1,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>ecutwfc = 40 ,<BR><SPAN style="mso-spacerun: yes">              </SPAN><SPAN style="mso-spacerun: yes">       </SPAN>ecutrho = 160 ,<BR><SPAN style="mso-spacerun: yes">                 </SPAN>occupations = 'smearing' ,<BR><SPAN style="mso-spacerun: yes">                     </SPAN>degauss = 0.02 ,<BR><SPAN style="mso-spacerun: yes">                    </SPAN>smearing = 'gaussian' ,<BR><SPAN style="mso-spacerun: yes">                         </SPAN>nr1 = 1 ,<BR><SPAN style="mso-spacerun: yes">                         </SPAN>nr2 = 1 ,<BR><SPAN style="mso-spacerun: yes">                         </SPAN>nr3 = 1 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes">                    </SPAN>conv_thr = 1.0D-8 ,<BR><SPAN style="mso-spacerun: yes">                 </SPAN>mixing_beta = 0.7D0 ,<BR><SPAN style="mso-spacerun: yes">             </SPAN>diagonalization = 'david' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>CELL_PARAMETERS cubic <BR><SPAN style="mso-spacerun: yes">    </SPAN>10.486467456<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000 <BR><SPAN style="mso-spacerun: yes">    </SPAN>-5.243233728<SPAN style="mso-spacerun: yes">    </SPAN>9.081547213<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000 <BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>39.801219799 <BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">  </SPAN>195.09000<SPAN style="mso-spacerun: yes">  </SPAN>Pt.pz-rrkjus.linux.UPF <BR>ATOMIC_POSITIONS angstrom <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">     </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-9.062000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">     </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>2.775000000<SPAN style="mso-spacerun: yes">   </SPAN>-9.062000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>2.403000000<SPAN style="mso-spacerun: yes">   </SPAN>-1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-9.062000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>2.403000000<SPAN style="mso-spacerun: yes">    </SPAN>1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-9.062000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">     </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-2.265000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">     </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>2.775000000<SPAN style="mso-spacerun: yes">   </SPAN>-2.265000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>2.403000000<SPAN style="mso-spacerun: yes">   </SPAN>-1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-2.265000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>2.403000000<SPAN style="mso-spacerun: yes">    </SPAN>1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-2.265000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>1.602000000<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-4.531000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>1.602000000<SPAN style="mso-spacerun: yes">    </SPAN>2.775000000<SPAN style="mso-spacerun: yes">   </SPAN>-4.531000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>4.005000000<SPAN style="mso-spacerun: yes">   </SPAN>-1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-4.531000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>4.005000000<SPAN style="mso-spacerun: yes">    </SPAN>1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-4.531000000<SPAN style="mso-spacerun: yes">    </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0<SPAN style="mso-spacerun: yes">  </SPAN>0 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>0.801000000<SPAN style="mso-spacerun: yes">    </SPAN>1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-6.796000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>0.801000000<SPAN style="mso-spacerun: yes">    </SPAN>4.162000000<SPAN style="mso-spacerun: yes">   </SPAN>-6.796000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>3.204000000<SPAN style="mso-spacerun: yes">    </SPAN>0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-6.796000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>3.204000000<SPAN style="mso-spacerun: yes">    </SPAN>2.775000000<SPAN style="mso-spacerun: yes">   </SPAN>-6.796000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>0.801000000<SPAN style="mso-spacerun: yes">    </SPAN>1.387000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>0.801000000<SPAN style="mso-spacerun: yes">    </SPAN>4.162000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>3.204000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR><SPAN style="mso-spacerun: yes">   </SPAN>Pt<SPAN style="mso-spacerun: yes">      </SPAN>3.204000000<SPAN style="mso-spacerun: yes">    </SPAN>2.775000000<SPAN style="mso-spacerun: yes">   </SPAN>-0.000000000<SPAN style="mso-spacerun: yes">    </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1<SPAN style="mso-spacerun: yes">  </SPAN>1 <BR>K_POINTS automatic <BR><SPAN style="mso-spacerun: yes">  </SPAN>2 2 2<SPAN style="mso-spacerun: yes">   </SPAN>1 1 1 </FONT></FONT></SPAN></P><SPAN lang=EN-US style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"><FONT face="Times New Roman"><FONT size=3></FONT></FONT></SPAN></FONT></DIV>
<P><FONT size=4><SPAN lang=EN-US style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"><FONT face="Times New Roman">                                                                  Lihui Ou</P></FONT></SPAN></FONT></DIV>
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