<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body ><div>First, add </div><div><br></div><div><br></div><div><div style="font-size:13px;color:#575757">已從我的三星裝置發送</div></div><div></div><br><br>-------- 原有訊息 --------<br>由： 杨顶峰 <yangxunscience@163.com> <br>日期： 2015-04-24 21:20 (GMT+08:00) <br>收件人： pw_forum@pwscf.org <br>主題： [Pw_forum] a phonon calculation problem <br><br><div style="line-height: 1.7; font-size: 14px; font-family: Arial; "><div style="color: rgb(0, 0, 0); ">Dear,</div><div style="color: rgb(0, 0, 0); ">First, add the following command to the scf input file, not the phonon input.</div><div style="color: rgb(0, 0, 0); ">wf_collect = .true.,</div><div style="color: rgb(0, 0, 0); ">Second, use the same number of processors for both to simulation run.</div><div style="color: rgb(0, 0, 0); "><br></div><div style="color: rgb(0, 0, 0); ">Geoffrey</div><div style="color: rgb(0, 0, 0); ">Peking university, china</div><div><span class="Apple-style-span" style="color: rgb(255, 0, 0);"><br></span></div><div><span class="Apple-style-span" style="color: rgb(255, 0, 0);"><br></span></div><div><span class="Apple-style-span" style="color: rgb(255, 0, 0);"><br></span></div><div style="color: rgb(0, 0, 0); "><br></div><div style="color: rgb(0, 0, 0); "> 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 style="color: rgb(0, 0, 0); "> pesudo potential files: </div><div style="color: rgb(0, 0, 0); ">Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF</div><div style="color: rgb(0, 0, 0); "> my cu3vs4.ph.in file contents:</div><div style="color: rgb(0, 0, 0); "><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 style="color: rgb(0, 0, 0); "><br></div><div style="color: rgb(0, 0, 0); ">and it gives wrong results:</div><div style="color: rgb(0, 0, 0); "> <span style="color: rgb(255, 0, 0);"> task # 6</span></div><div style="color: rgb(0, 0, 0); "><span style="color: rgb(255, 0, 0);"> from phq_readin : error # 1</span></div><div style="color: rgb(0, 0, 0); "><span style="color: rgb(255, 0, 0);"> pw.x run with a different number of processors. Use wf_collect=.true. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="color: rgb(0, 0, 0); "><br></div><div style="color: rgb(0, 0, 0); "> 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 style="color: rgb(0, 0, 0); "><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 style="color: rgb(0, 0, 0); ">how can i conquer the problem ? Please help me , thanks a lot! </div><div style="color: rgb(0, 0, 0); "> </div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span></body>