<html><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1434166026230_3124"><span></span></div><div style="" class="" id="yui_3_16_0_1_1434166026230_2449" dir="ltr"><div id="yui_3_16_0_1_1434166026230_3214"><span style="" class="" id="yui_3_16_0_1_1434166026230_2457">Dear QE Users and Developers,</span></div><div id="yui_3_16_0_1_1434166026230_3217"><br></div><div id="yui_3_16_0_1_1434166026230_3219">I am using Quantum espresso version 5.0.2. While performing phonon calculations, my run got interrupted leaving
dyn3 calculations midway, i resumed my calculations to finish dyn3
computations.</div><div id="yui_3_16_0_1_1434166026230_4861"><br></div></div><div id="yui_3_16_0_1_1434166026230_3132"><div id="yui_3_16_0_1_1434166026230_3131"><div style="" class="" id="yui_3_16_0_1_1434166026230_2491" dir="ltr"><div id="yui_3_16_0_1_1434166026230_3202">while continuing phonon calculations with q2r.x <span class="" id="yui_3_16_0_1_1434166026230_2446" style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;font-size:13px;">I got the following error.</span></div><div id="yui_3_16_0_1_1434166026230_4843"><br></div><div id="yui_3_16_0_1_1434166026230_3185">"<b style="" class="" id="yui_3_16_0_1_1434166026230_2490">At line 272 of file io_dyn_mat_old.f90 (unit = 1, file = 'Fe3Ni.dyn3')</b><b style="" class="" id="yui_3_16_0_1_1434166026230_2494"><br></b></div><div id="yui_3_16_0_1_1434166026230_3198"><b style="" class="" id="yui_3_16_0_1_1434166026230_2494"> Fortran run time error: Bad real number in item 1 of list input</b>"</div></div><div style="" class="" id="yiv6007616501yqtfd71646"><div style="" class="" id="yui_3_16_0_1_1434166026230_2445"> </div></div><div style="" class="" id="yui_3_16_0_1_1434166026230_2501" dir="ltr"> My input <a style="" class="" id="yui_3_16_0_1_1434166026230_2500" rel="nofollow" shape="rect" target="_blank" href="http://ph.in/">ph.in</a> file as follow. <br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_2444" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_2502" dir="ltr">Phonons of Fe3Ni</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2443"> &inputph</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2434"> tr2_ph=1.0d-12</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2517"> prefix="Fe3Ni"</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2510" dir="ltr"> recover=.true.,</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2516" dir="ltr"> ldisp=.true.,</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2511" dir="ltr"> nq1=2, nq2=2, nq3=2</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2512" dir="ltr"> amass(1)=55.845,</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2513" dir="ltr"> amass(2)=58.6934,</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2515" dir="ltr"> outdir='/tmp/',</div><div style="" class="" id="yui_3_16_0_1_1434166026230_2477" dir="ltr"><div id="yui_3_16_0_1_1434166026230_3199" dir="ltr"> fildyn='Fe3Ni.dyn',</div><div id="yui_3_16_0_1_1434166026230_3992" dir="ltr"><br></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3774" dir="ltr"><div id="yui_3_16_0_1_1434166026230_4048">At the end of my
phonon calculation I have got the very strange "dyn.3" file in which
during diagonalizing the dynamical matrix <br></div><div id="yui_3_16_0_1_1434166026230_4049">for q = (0.000000000
-1.000000000 0.000000000), it gives the values as follow.</div></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3773" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3772" dir="ltr">omega(1) = -2974966.704994 [THz]= ************ [cm-1]</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3778" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3779" dir="ltr">omega(2) = -2974966.704994 [THz]= ************ [cm-1]<br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3780" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3781" dir="ltr"><div id="yui_3_16_0_1_1434166026230_4601" dir="ltr">i.e. code is not able to print the frequency in cm-1 due to extremely large value. <br></div><div id="yui_3_16_0_1_1434166026230_4824" dir="ltr"><br></div></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3783" dir="ltr">kindly
suggest, where I am going to wrong, Whether it is due to restart of the
Phonon calculations or due to wrong input or due to the structure
related problem?</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3784" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3785" dir="ltr">Thanks in advance</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3795" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3794" dir="ltr">Your help will be highly appriciated for the same.</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3798" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3793" dir="ltr"><br style="" class="" clear="none"></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3799" dir="ltr">Nirav Pandya</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3800" dir="ltr">Ph.D. student</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3801" dir="ltr">Gujarat Univesity,</div><div style="" class="" id="yui_3_16_0_1_1434166026230_3802" dir="ltr"><div dir="ltr">India</div></div><div style="" class="" dir="ltr"><br style="" class=""></div></div></div><div style="" class="" id="yui_3_16_0_1_1434166026230_3131"> </div></div></div></body></html>