Hi,<br><br>try add the following command to the &control part of the scf input.<br><br>Best Regards,<br><br>Geoffrey<br>Peking University, China<br><blockquote name="replyContent" class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"杨顶峰" <yangxunscience@163.com></span><br>
<b>发送时间:</b><span id="rc_senttime">2015-04-24 21:20:02 (星期五)</span><br>
<b>收件人:</b> pw_forum@pwscf.org<br>
<b>抄送:</b> <br>
<b>主题:</b> [Pw_forum] a phonon calculation problem<br><br><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear,</div><div><br></div><div><br></div><div>                 I am trying the qe5.1 to calculate the phonon dos and phonon dispersion curve of a crystal compound. First, geometry structrue and a single Energy calculation were ran sucessfully. Next, WHen i began the dynamtrxi calculation, there is a problem. </div><div>  pesudo potential files: </div><div>Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF</div><div> my cu3vs4.ph.in file contents:</div><div><div><span style="color: rgb(0, 128, 0);">phonon for <span style="line-height: 1.7;">cu3vs4</span></span></div><div><span style="color: rgb(0, 128, 0);">&inputph</span></div><div><span style="color: rgb(0, 128, 0);">tr2_ph=1.0d-14,</span></div><div><span style="color: rgb(0, 128, 0);">prefix='cu3vs4',</span></div><div><span style="color: rgb(0, 128, 0);">amass(1)=63.54,</span></div><div><span style="color: rgb(0, 128, 0);">amass(2)=50.9415,</span></div><div><span style="color: rgb(0, 128, 0);">amass(3)=32.06,</span></div><div><span style="color: rgb(0, 128, 0);">outdir='./',</span></div><div><span style="color: rgb(0, 128, 0);">fildyn='cu3vs4.dyn',</span></div><div><span style="color: rgb(0, 128, 0);">trans=.true.,</span></div><div><span style="color: rgb(0, 128, 0);">ldisp=.true.</span></div><div><span style="color: rgb(0, 128, 0);">nq1=5, nq2=5, nq3=5,</span></div><div><span style="color: rgb(0, 128, 0);">/</span></div></div><div><br></div><div>and it gives wrong results:</div><div> <span style="color: rgb(255, 0, 0);"> task #         6</span></div><div><span style="color: rgb(255, 0, 0);">     from phq_readin : error #         1</span></div><div><span style="color: rgb(255, 0, 0);">     pw.x run with a different number of processors. Use wf_collect=.true. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div><br></div><div>  so i add the "<span style="color: rgb(255, 0, 0); line-height: 1.7;">wf_collect=.true.</span><span style="line-height: 1.7;">"   in the cu3vs4.ph.in files,and run the order "mpirun -np 8 ph.x < cu3vs4.ph.in > cu3vs4.ph.out", it still can not work and shows:</span></div><div><div><br></div><div><span style="color: rgb(255, 0, 0);"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%      task #         4</span></div><div><span style="color: rgb(255, 0, 0);">     from phq_readin : error #        19</span></div><div><span style="color: rgb(255, 0, 0);">     reading inputph namelist</span></div><div><span style="color: rgb(255, 0, 0);"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="line-height: 1.7;"><br></div></div><div>how can i conquer the problem ? Please help me , thanks a lot! </div><div>                  </div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span></blockquote>