<div dir="ltr"><div><div><div>Hi, <br></div> Is it necessary to use same no. of processors for pw.x and ph.x calculations after using wf_collect= .true. in the scf file? Thank you all.<br></div> - Jiban Kangsabanik<br></div> Ph.D student, IIT Bombay, India<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Apr 24, 2015 at 7:50 PM, H.Y Geoffrey Tse <span dir="ltr"><<a href="mailto:geoffrey.tse@pku.edu.cn" target="_blank">geoffrey.tse@pku.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
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<b>发送时间:</b><span>2015-04-24 21:20:02 (星期五)</span><br>
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<b>主题:</b> [Pw_forum] a phonon calculation problem<div><div class="h5"><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 <a href="http://cu3vs4.ph.in" target="_blank">cu3vs4.ph.in</a> 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 <a href="http://cu3vs4.ph.in" target="_blank">cu3vs4.ph.in</a> files,and run the order "mpirun -np 8 ph.x < <a href="http://cu3vs4.ph.in" target="_blank">cu3vs4.ph.in</a> > 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></span></span></div></div></blockquote><br>_______________________________________________<br>
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