<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false"><div><div class="ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydp279c0dd7yahoo-style-wrap"><span style="color: rgb(38, 40, 42);">Dear users:</span><br clear="none"></div><div id="ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted_9040512149" class="ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted"><div style="color: rgb(38, 40, 42);"><div id="ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124"><div class="ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124yahoo-style-wrap"><div dir="ltr"><div dir="ltr"><br clear="none"></div><div dir="ltr">I am going to calculate do phonon calculation and Raman spectra calculation of my perovskite(only at Gamma point), </div><div dir="ltr"><br clear="none"></div><div dir="ltr">My procedure is like this: doint: vc-relax & scf→phonon calculation→dynmat</div><div dir="ltr"><br clear="none" style="font-family: Helvetica, Arial, sans-serif;"></div></div></div></div></div></div></div><div><div dir="ltr" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">#phonon</div><div dir="ltr" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><div>phonon calculation for diamondg(Only gamma pt). !use QEsub_ph (ph.x) (rather than pw.x)</div><div>&inputph</div><div dir="ltr"> outdir="output"</div><div dir="ltr"> prefix = ' perovskite',</div><div> tr2_ph = 1.0d-14 !Threshold for self-consistency</div><div> ldisp = .false</div><div> asr = .true</div><div> zue = .true</div><div> epsil = .true</div><div> trans = .true </div><div dir="ltr"> fildyn = ' perovskite.dyn'</div><div> start_q = 1</div><div> last_q = 1</div><div> "lraman = .true."</div><div> recover = .true !start from old</div><div>/</div><div>0 0 0 !gamma pt</div></div></div><br></div><div dir="ltr" data-setdir="false"><div><div class="ydpbffbb3b6yiv3991976273ydpdf597f4cjb_0 ydpbffbb3b6yiv3991976273ydpdf597f4cX_6MGW ydpbffbb3b6yiv3991976273ydpdf597f4cN_6Fd5" style="font-family: Helvetica, Arial, sans-serif;"><div id="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148"><div id="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted_9040512149" class="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted"><div style="color: rgb(38, 40, 42);"><div id="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124"><div class="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124yahoo-style-wrap"><div dir="ltr"><div dir="ltr">I made a mistake without adding "lraman = .true.", so I got dynmat.out with only IR but without Raman activities. <br clear="none"></div><div dir="ltr">Is it possible to calculater lraman (Raman) without calculating the repentation Self-consistent Calculation again, it is a lot of cost.<br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div>Representation # 1 mode # 1</div><div><br clear="none"></div><div> Self-consistent Calculation</div><div><br clear="none"></div><div> iter # 1 total cpu time : 21284.5 secs av.it.: 5.0</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.481E-09</div><div><br clear="none"></div><div> iter # 2 total cpu time : 21666.4 secs av.it.: 17.0</div><div> thresh= 8.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-08</div><div><br clear="none"></div><div> iter # 3 total cpu time : 22023.4 secs av.it.: 16.0</div><div> thresh= 1.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.855E-10</div><div><br clear="none"></div><div> iter # 4 total cpu time : 22379.9 secs av.it.: 16.0</div><div> thresh= 1.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-11</div><div><br clear="none"></div><div> iter # 5 total cpu time : 22749.5 secs av.it.: 16.9</div><div> thresh= 3.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12</div><div><br clear="none"></div><div> iter # 6 total cpu time : 23124.2 secs av.it.: 17.0</div><div> thresh= 1.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-13</div><div><br clear="none"></div><div> iter # 7 total cpu time : 23504.1 secs av.it.: 17.0</div><div> thresh= 4.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-14</div><div><br clear="none"></div><div> iter # 8 total cpu time : 23890.4 secs av.it.: 17.9</div><div> thresh= 1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-14</div><div><br clear="none"></div><div> iter # 9 total cpu time : 24267.0 secs av.it.: 17.0</div><div> thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.001E-15</div><div><br clear="none"></div><div> End of self-consistent calculation</div><div><br clear="none"></div><div> Convergence has been achieved </div></div></div></div></div></div></div></div></div><div class="ydpbffbb3b6yiv3991976273ydpdf597f4cjb_0 ydpbffbb3b6yiv3991976273ydpdf597f4cX_6MGW ydpbffbb3b6yiv3991976273ydpdf597f4cN_6Fd5" style="font-family: Helvetica, Arial, sans-serif;"><div class="ydpbffbb3b6yiv3991976273ydpdf597f4cqtd-body" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px; padding: 8px;"><div id="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148yqtfd68551" class="ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148yqt6390557256"><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr">Sincerely,</div><div><br clear="none"></div><div dir="ltr">National Yang Ming Chiao Tung University<br clear="none"></div><div dir="ltr">HY Lu</div></div></div></div></div><br></div></div></body></html>