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<div dir="ltr" data-setdir="false"><div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Dear Prof.<span style="color: rgb(38, 40, 42);">Kumar,</span></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42);"><br clear="none"></span></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a">Sure, I do not need to run scf again.</font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a">However, is it possible to calculate this Raman tensor only?</font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a">I saw in the PHonon developer manual:</font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"></font><div>3) In a recover run check what is already available on the .xml files and sets the appropriate done flags to .TRUE.</div> </div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a">4.9) Compute Raman tensor and SD<br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"><br clear="none"></font></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><font color="#26282a"></font><div><div dir="ltr" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">Sincerely,</div><div style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">National Yang Ming Chiao Tung University<br clear="none"></div><div dir="ltr" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">HY Lu</div></div><div><br></div></div></div><br></div><div><br></div>
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在 2023年10月30日 星期一 下午05:12:18 [GMT+8]， Ramesh Kumar Kamadurai<rkamadur@gitam.edu> 寫道：
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<div><div id="ydpb7b5b382yiv1870875892"><div><div dir="ltr">Yes you can start phonon calculation with different sets of parameters using the same *wfc file. It is not necessary to redo scf calculation. But recover=.true (Phonon recovery) option may not be possible for this case because you intend to change the parameter for your new calculation. Hope this helps.<div><br clear="none"></div><div><p>Best regards,</p><p>K. Ramesh Kumar</p><p> Assistant Professor </p><p>Gandhi Institute of Technology and Management, </p><p> Phone: +91 9895637981, +1 6782419790 </p><p>Email: <a shape="rect" href="mailto:kraamesh57@gmail.com" rel="nofollow" target="_blank">kraamesh57@gmail.com</a> <a shape="rect" href="mailto:rkamadur@gitam.edu" rel="nofollow" target="_blank">rkamadur@gitam.edu</a></p></div></div><br clear="none"><div class="ydpb7b5b382yiv1870875892gmail_quote"><div id="ydpb7b5b382yiv1870875892yqt56079" class="ydpb7b5b382yiv1870875892yqt9872355603"><div dir="ltr" class="ydpb7b5b382yiv1870875892gmail_attr">On Mon, Oct 30, 2023 at 12:14 PM <a shape="rect" href="mailto:ludwigboltzmann.sc10@nycu.edu.tw" rel="nofollow" target="_blank">ludwigboltzmann.sc10@nycu.edu.tw</a> <<a shape="rect" href="mailto:ludwigboltzmann.sc10@nycu.edu.tw" rel="nofollow" target="_blank">ludwigboltzmann.sc10@nycu.edu.tw</a>> wrote:<br clear="none"></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;" class="ydpb7b5b382yiv1870875892gmail_quote"><div><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr"><div><div><span style="color:rgb(38,40,42);">Dear users:</span><br clear="none"></div><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted_9040512149"><div style="color:rgb(38,40,42);"><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydp520de1f7yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124"><div><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 clear="none"></div><div dir="ltr"><div><div style="font-family:Helvetica, Arial, sans-serif;"><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148"><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted_9040512149"><div style="color:rgb(38,40,42);"><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124"><div><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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 <a shape="rect" href="http://av.it" rel="nofollow" target="_blank">av.it</a>.: 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 style="font-family:Helvetica, Arial, sans-serif;"><div style="border-left:1px solid rgb(204,204,204);margin:0px;padding:8px;"><div id="ydpb7b5b382yiv1870875892m_6754435554350948967ydpbffbb3b6yiv3991976273ydpdf597f4cyiv7541886148yqtfd68551"><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 clear="none"></div></div></div>_______________________________________________<br clear="none">
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