<div dir="ltr"><img src="cid:ii_m1w4i3g10" alt="SC-conv.tiff"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 5, 2024 at 5:49 PM Manish Kumar <<a href="mailto:manish.kumar@cup.edu.in">manish.kumar@cup.edu.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Hello QE users and experts.<br>I am using Quantum-Espresso to compute electron-phonon coupling and other superconducting properties for a material at different pressures. My first SCF run uses a dense k-grid of 48x48x48 which would include all the k and k+q points. Subsequent phonon calculations are performed with a relatively coarse but well converged k-grid of 12x12x12 and a q-grid of 6x6x6.<br>The graph showing values of different superconducting properties w.r.t. different broadening has been attached with this email. From the graph, can I claim that my results are converging? How do I select the <i>range </i>of broadening values for testing the convergence of these SC properties?<br>One more thing, during the intermediate steps while performing these calculations, I noticed a 'strange thing(!)'. The file <b>lambda</b> that is generated after the successful computation of <b><a href="http://matdyn.dos.in/" target="_blank">matdyn.dos.in</a></b> and the output file of <b><a href="http://lambda.in/" target="_blank">lambda.in</a></b> have very different values of <i>omega_ln</i> and <i><log w></i> are very different. Is it supposed to be like this? Or is it indicating that the values of broadening that I have used are not good for integration over the fermi surface?<br><br><i>Input/Output Files mentioned in the body of the email:</i><br><b><a href="http://matdyn.dos.in/" target="_blank">matdyn.dos.in</a></b><br><div><div><i>&INPUT</i></div><div><i>asr ='crystal'</i></div><div><i>flfrc ='Na2ZnH6.fc'</i></div><div><i>flfrq = 'Phdos.freq'</i></div><div><i>la2F=.true.</i></div><div><i>dos = .true.</i></div><div><i>fldos='phdos.dat'</i></div><div><i>flvec = 'Na2ZnH6.modes'</i></div><div><i>amass(1) = 1.007940 </i></div><div><i>amass(2) = 22.989769 </i></div><div><i>amass(3) = 65.380</i></div><div><i>nk1=18</i></div><div><i>nk2=18</i></div><div><i>nk3=18</i></div><div><i>/</i></div></div><div><i><br></i></div><div><b>lambda</b></div><div><div><i> Electron-phonon coupling constant, lambda </i><br></div><div><i><br></i></div><div><i> Broadening 0.0010 lambda 2.1330 dos(Ef) 9.4719 omega_ln [K] 410.1623</i></div><div><i> Broadening 0.0020 lambda 1.8484 dos(Ef) 9.2938 omega_ln [K] 398.7419</i></div><div><i> Broadening 0.0030 lambda 1.6873 dos(Ef) 9.2716 omega_ln [K] 395.2356</i></div><div><i> Broadening 0.0040 lambda 1.6140 dos(Ef) 9.2094 omega_ln [K] 391.4003</i></div><div><i> Broadening 0.0050 lambda 1.5727 dos(Ef) 9.1464 omega_ln [K] 388.6757</i></div><div><i> Broadening 0.0060 lambda 1.5467 dos(Ef) 9.0927 omega_ln [K] 387.0169</i></div><div><i> Broadening 0.0070 lambda 1.5297 dos(Ef) 9.0536 omega_ln [K] 386.0194</i></div><div><i> Broadening 0.0080 lambda 1.5184 dos(Ef) 9.0286 omega_ln [K] 385.3719</i></div><div><i> Broadening 0.0090 lambda 1.5108 dos(Ef) 9.0167 omega_ln [K] 384.8943</i></div><div><i> Broadening 0.0100 lambda 1.5061 dos(Ef) 9.0179 omega_ln [K] 384.4926</i></div></div><div><i><br></i></div><div><b><a href="http://lambda.in/" target="_blank">lambda.in</a></b></div><div><div><i>41 0.02 1</i></div><div><i>16</i></div><div><i> 0.0000000 0.0000000 0.0000000 1.00</i></div><div><i> -0.1666667 -0.1666667 0.1666667 8.00</i></div><div><i> -0.3333333 -0.3333333 0.3333333 8.00</i></div><div><i> -0.5000000 -0.5000000 0.5000000 4.00</i></div><div><i> 0.0000000 0.0000000 0.3333333 6.00</i></div><div><i> -0.1666667 -0.1666667 0.5000000 24.00</i></div><div><i> -0.3333333 -0.3333333 0.6666667 24.00</i></div><div><i> -0.5000000 -0.5000000 0.8333333 24.00</i></div><div><i> -0.6666667 -0.6666667 1.0000000 12.00</i></div><div><i> 0.0000000 0.0000000 0.6666667 6.00</i></div><div><i> -0.1666667 -0.1666667 0.8333333 24.00</i></div><div><i> -0.3333333 -0.3333333 1.0000000 12.00</i></div><div><i> 0.0000000 0.0000000 1.0000000 3.00</i></div><div><i> -0.3333333 -0.0000000 0.6666667 24.00</i></div><div><i> -0.5000000 -0.1666667 0.8333333 24.00</i></div><div><i> -0.3333333 0.0000000 1.0000000 12.00</i></div><div><i>elph_dir/elph.inp_lambda.1 </i></div><div><i>elph_dir/elph.inp_lambda.2 </i></div><div><i>elph_dir/elph.inp_lambda.3 </i></div><div><i>elph_dir/elph.inp_lambda.4 </i></div><div><i>elph_dir/elph.inp_lambda.5 </i></div><div><i>elph_dir/elph.inp_lambda.6 </i></div><div><i>elph_dir/elph.inp_lambda.7 </i></div><div><i>elph_dir/elph.inp_lambda.8 </i></div><div><i>elph_dir/elph.inp_lambda.9 </i></div><div><i>elph_dir/elph.inp_lambda.10 </i></div><div><i>elph_dir/elph.inp_lambda.11 </i></div><div><i>elph_dir/elph.inp_lambda.12 </i></div><div><i>elph_dir/elph.inp_lambda.13 </i></div><div><i>elph_dir/elph.inp_lambda.14 </i></div><div><i>elph_dir/elph.inp_lambda.15 </i></div><div><i>elph_dir/elph.inp_lambda.16</i></div><div><i>0.15</i></div><div><i><br></i></div><div><b>lambda.out</b></div><div><div><i> lambda = 2.383066 ( 3.106094 ) <log w>= 548.184 K N(Ef)= 9.471860 at degauss= 0.001</i></div><div><i> lambda = 1.952337 ( 2.387304 ) <log w>= 522.568 K N(Ef)= 9.293815 at degauss= 0.002</i></div><div><i> lambda = 1.754108 ( 2.170817 ) <log w>= 516.508 K N(Ef)= 9.271559 at degauss= 0.003</i></div><div><i> lambda = 1.676906 ( 2.097600 ) <log w>= 513.796 K N(Ef)= 9.209398 at degauss= 0.004</i></div><div><i> lambda = 1.635858 ( 2.054322 ) <log w>= 512.822 K N(Ef)= 9.146440 at degauss= 0.005</i></div><div><i> lambda = 1.610377 ( 2.026355 ) <log w>= 513.018 K N(Ef)= 9.092700 at degauss= 0.006</i></div><div><i> lambda = 1.593949 ( 2.008835 ) <log w>= 513.490 K N(Ef)= 9.053555 at degauss= 0.007</i></div><div><i> lambda = 1.583606 ( 1.998571 ) <log w>= 514.075 K N(Ef)= 9.028563 at degauss= 0.008</i></div><div><i> lambda = 1.577008 ( 1.991954 ) <log w>= 514.631 K N(Ef)= 9.016710 at degauss= 0.009</i></div><div><i> lambda = 1.573685 ( 1.988960 ) <log w>= 515.193 K N(Ef)= 9.017930 at degauss= 0.010</i></div><div><i>lambda omega_log T_c</i></div><div><i> 2.38307 548.184 79.448</i></div><div><i> 1.95234 522.568 65.497</i></div><div><i> 1.75411 516.508 58.971</i></div><div><i> 1.67691 513.796 56.194</i></div><div><i> 1.63586 512.822 54.721</i></div><div><i> 1.61038 513.018 53.871</i></div><div><i> 1.59395 513.490 53.350</i></div><div><i> 1.58361 514.075 53.048</i></div><div><i> 1.57701 514.631 52.872</i></div><div><i> 1.57369 515.193 52.812</i></div><font color="#888888"><div style="font-weight:bold"><br></div></font></div></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Manish Kumar<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Ph.D. Scholar<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Department of Computational Sciences,<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Central University of Punjab,<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">VPO-Ghudda, Bathinda Punjab, India- 151401</font></b></p></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Manish Kumar<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Ph.D. Scholar<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Department of Computational Sciences,<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">Central University of Punjab,<u></u><u></u></font></b></p><p style="color:rgb(34,34,34)"><b><font face="verdana, sans-serif">VPO-Ghudda, Bathinda Punjab, India- 151401</font></b></p></div></div>