<div dir="ltr"><div>Thank you Isaiah for your response. <br>I am very new to el-ph calculations. By solving examples it seems that by splitting calculation along irreps calculates phonon dynamical matrices only not electron-phonon interactions for that specific modes until it runs ph.x with <i>recover=.true.</i> flag, after calculation of all irrep for each q-points. Is there any way to calculate el-ph interaction as well along with dynamical matrices for single irrep?<br><br>Apparently after calculation of dynamical matrices it should not take very long to calculate el-ph interaction but in my case it is not going even after 5*time_for_dynamical_matrices for one q-point. So it seems that problem lie after calculation of dynamical matrices and when it calculates el-ph interactions. like my output stays at <br><i><br><span style="color:rgb(102,102,102)"> freq (174 -174) = 2208.9 [cm-1] --> B_g R <br> freq (175 -175) = 2210.2 [cm-1] --> A_g R <br> freq (176 -176) = 2221.8 [cm-1] --> B_g R <br> freq (177 -177) = 2226.9 [cm-1] --> A_g R <br> freq (178 -178) = 2246.6 [cm-1] --> B_u I <br> freq (179 -179) = 2253.9 [cm-1] --> A_u I <br> freq (180 -180) = 2259.6 [cm-1] --> A_g R <br> freq (181 -181) = 2264.8 [cm-1] --> A_u I <br> freq (182 -182) = 2271.1 [cm-1] --> B_u I <br> freq (183 -183) = 2299.6 [cm-1] --> B_g R <br> freq (184 -184) = 2317.7 [cm-1] --> A_u I <br> freq (185 -185) = 2339.6 [cm-1] --> A_g R <br> freq (186 -186) = 2346.2 [cm-1] --> B_g R <br> freq (187 -187) = 2359.5 [cm-1] --> B_u I <br> freq (188 -188) = 2378.8 [cm-1] --> A_u I <br> freq (189 -189) = 2380.6 [cm-1] --> A_g R <br> freq (190 -190) = 2496.3 [cm-1] --> B_u I <br> freq (191 -191) = 2505.6 [cm-1] --> A_g R <br> freq (192 -192) = 2696.7 [cm-1] --> A_g R <br> electron-phonon interaction ...<br></span></i><br><br><br></div><div>Best Regards<br></div><div>Nadeem<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 27 July 2017 at 18:51, Isaiah Moses <span dir="ltr"><<a href="mailto:imoses87@gmail.com" target="_blank">imoses87@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div>Electron-phonon calculation is very very expensive.<br></div>By my little experience, the problem may never be memory and your calculation might not have necessarily 'stuck'.<br></div>Your system seems to be very huge and it would take a lot of time to run.<br></div>Mine is just 11 atoms and the second q-point was not completed after 48 hours of calculations on 96 processors.<br><br></div>So, the only way of handling such situation is to split your job either along q-points, irreps or both.<br><br></div>There are examples on splitting in qe examples in case you are not familiar with that.<br><br></div>Kind regards,<br></div>Isaiah<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Thu, Jul 27, 2017 at 8:25 AM, Nadeem Natt <span dir="ltr"><<a href="mailto:nadeemnatt1@gmail.com" target="_blank">nadeemnatt1@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div><div>Hi<br></div>I am doing electron-phonon calculation for picene monoclinic crystal (72 atoms). My calculation does not move forward after calculation of dynamical matrices for first q_point (0.0 0.0 0.0). It gets stuck at calculation of electron-phonon interaction. Is this because of memory requirements? Can I know how to calculate memory requirements for this? Thanks<br><br></div>Muhammad Nadeem<br></div>Sungkyunkwan University<br></div>
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