<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:13px"><div dir="ltr" id="yui_3_16_0_1_1429524882842_65625"><span id="yui_3_16_0_1_1429524882842_65638">Dear QE users</span></div><div id="yui_3_16_0_1_1429524882842_65654" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">I wish to calculate the phonon dispersion curve for monolayer Transition metal dichalcogenides.</span></div><div id="yui_3_16_0_1_1429524882842_65697" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">I am also getting negative frequencies (upto -4 eV) despite taking convergence upto tr2_ph = 10^-15 <br></span></div><div id="yui_3_16_0_1_1429524882842_65704" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638"> as suggested on forum earlier.</span></div><div id="yui_3_16_0_1_1429524882842_65717" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">Can any body comment on my input so as i could improve my result<br></span></div><div id="yui_3_16_0_1_1429524882842_65740" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">Best Wishes</span></div><div id="yui_3_16_0_1_1429524882842_65788" dir="ltr"><br><span id="yui_3_16_0_1_1429524882842_65638"></span></div><div id="yui_3_16_0_1_1429524882842_65840" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">Sohail</span></div><div id="yui_3_16_0_1_1429524882842_65884" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">King khalid University</span></div><div id="yui_3_16_0_1_1429524882842_65839" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">Abha, Saudi Arabia<br></span></div><div id="yui_3_16_0_1_1429524882842_65699" dir="ltr">-------------------------<br><span id="yui_3_16_0_1_1429524882842_65638"></span></div><div id="yui_3_16_0_1_1429524882842_65745" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">&control<br style="" class=""> calculation = 'scf',<br style="" class=""> restart_mode = 'from_scratch',<br style="" class=""> prefix = 'ZrS2m',<br style="" class=""> pseudo_dir = '/home/sohail/soft/espresso-4.3.2/espresso-4.3.2/pseudo',<br style="" class=""> outdir = './OUT',<br style="" class=""> nstep = 500,<br style="" class=""> verbosity = 'high',<br style="" class="">/<br style="" class="">&system<br style="" class=""> ibrav = 4, a = 3.75, b = 3.75, c = 15.0,<br style="" class=""> nat = 3, ntyp = 2,<br style="" class=""> ecutwfc = 75,<br style="" class=""> ecutrho = 300,<br style="" class=""> nbnd = 15,<br style="" class=""> occupations = 'fixed',<br style="" class="">/<br style="" class="">&electrons<br style="" class=""> mixing_beta = 0.7,<br style="" class=""> conv_thr = 1.0d-14,<br style="" class="">/<br style="" class="">ATOMIC_SPECIES<br style="" class="">Zr 91.22 Zr.pbe-mt_fhi.UPF<br style="" class="">S 32.06 S.pbe-mt_fhi.UPF<br style="" class="">ATOMIC_POSITIONS {Angstrom}<br style="" class="">Zr 0.000000000 0.000000000 0.000000000<br style="" class="">S -0.000000018 2.113679346 1.383970000<br style="" class="">S 1.830500018 1.056839657 -1.383970000<br style="" class="">K_POINTS AUTOMATIC<br style="" class="">4 4 1 1 1 1</span></div><div id="yui_3_16_0_1_1429524882842_65791" dir="ltr"><br><span id="yui_3_16_0_1_1429524882842_65638"></span></div><div id="yui_3_16_0_1_1429524882842_65823" dir="ltr"><span id="yui_3_16_0_1_1429524882842_65638">&inputph<br style="" class=""> tr2_ph = 1.0d-15,<br style="" class=""> ldisp = .true.,<br style="" class=""> nq1 = 4, nq2 = 4, nq3 = 1,<br style="" class=""> amass(1) = 91.22,<br style="" class=""> amass(2) = 32.06,<br style="" class=""> prefix = 'ZrS2m',<br style="" class=""> outdir = './OUT',<br style="" class="">fildyn = 'ZrS2m.dyn',<br style="" class="">/<br style="" class=""></span></div><br></div></body></html>