<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1523819113457_5477"><span id="yui_3_16_0_ym19_1_1523819113457_7072">I have been using QE 5.2 for long time and very recently first time i used QE6.0 to calculate the phonon dispersion of monolayer of PtS2.</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7099"><span id="yui_3_16_0_ym19_1_1523819113457_7072">Both the two figures are totally different !!!</span></div><div id="yui_3_16_0_ym19_1_1523819113457_9392"><span id="yui_3_16_0_ym19_1_1523819113457_7072">Pls see attachment ! Fail to understand the reason why they are so different <br></span></div><div><span id="yui_3_16_0_ym19_1_1523819113457_7072"><br></span></div><div id="yui_3_16_0_ym19_1_1523819113457_7107"><span id="yui_3_16_0_ym19_1_1523819113457_7072">My inputs are as follows</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1523819113457_7108"><span id="yui_3_16_0_ym19_1_1523819113457_7072">&control<br id="yui_3_16_0_ym19_1_1523819113457_7318"> calculation = 'scf',<br id="yui_3_16_0_ym19_1_1523819113457_7319"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1523819113457_7320"> prefix = 'PtS2m',<br id="yui_3_16_0_ym19_1_1523819113457_7321"> pseudo_dir = '/home/sohail/scratch/pseudo',<br id="yui_3_16_0_ym19_1_1523819113457_7322"> outdir = './OUT',<br id="yui_3_16_0_ym19_1_1523819113457_7323"> /<br id="yui_3_16_0_ym19_1_1523819113457_7324">&system<br id="yui_3_16_0_ym19_1_1523819113457_7325"> ibrav = 4, a = 3.52, b = 3.52, c = 15.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,<br id="yui_3_16_0_ym19_1_1523819113457_7326"> nat = 3, ntyp = 2,<br id="yui_3_16_0_ym19_1_1523819113457_7327"> ecutwfc = 75,<br id="yui_3_16_0_ym19_1_1523819113457_7328"> ecutrho = 300,<br id="yui_3_16_0_ym19_1_1523819113457_7329"> nbnd = 35,<br id="yui_3_16_0_ym19_1_1523819113457_7330"> nspin = 2,<br id="yui_3_16_0_ym19_1_1523819113457_7331"> occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,<br id="yui_3_16_0_ym19_1_1523819113457_7332"> starting_magnetization(1) = 0.1d0,<br id="yui_3_16_0_ym19_1_1523819113457_7333"> /<br id="yui_3_16_0_ym19_1_1523819113457_7334"> &electrons<br id="yui_3_16_0_ym19_1_1523819113457_7335"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1523819113457_7336"> conv_thr = 1.0d-9,<br id="yui_3_16_0_ym19_1_1523819113457_7337"> /<br id="yui_3_16_0_ym19_1_1523819113457_7338">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1523819113457_7339">Pt 195.08 Pt.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1523819113457_7340">S 32.06 S.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1523819113457_7341">ATOMIC_POSITIONS angstrom<br id="yui_3_16_0_ym19_1_1523819113457_7342">Pt 0.00000000 0.00000000 0.00000000<br id="yui_3_16_0_ym19_1_1523819113457_7343">S 1.80374872 1.02665089 1.24494264<br id="yui_3_16_0_ym19_1_1523819113457_7344">S -1.80374872 -1.02665089 -1.24494264<br id="yui_3_16_0_ym19_1_1523819113457_7345">K_POINTS AUTOMATIC<br id="yui_3_16_0_ym19_1_1523819113457_7346">16 16 1 0 0 0<br id="yui_3_16_0_ym19_1_1523819113457_7347">---------------------------------------------------------------------<br></span></div><div id="yui_3_16_0_ym19_1_1523819113457_7256" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">Phonon calculation<br id="yui_3_16_0_ym19_1_1523819113457_7186">&inputph<br id="yui_3_16_0_ym19_1_1523819113457_7187"> prefix = 'PtS2m',<br id="yui_3_16_0_ym19_1_1523819113457_7188"> tr2_ph = 1.0d-16,<br id="yui_3_16_0_ym19_1_1523819113457_7189"> ldisp = .true.,<br id="yui_3_16_0_ym19_1_1523819113457_7190"> nq1 = 2, nq2 = 2, nq3 = 1,<br id="yui_3_16_0_ym19_1_1523819113457_7191"> amass(1) = 195.08,<br id="yui_3_16_0_ym19_1_1523819113457_7192"> amass(2) = 32.06,<br id="yui_3_16_0_ym19_1_1523819113457_7193"> outdir = './OUT',<br id="yui_3_16_0_ym19_1_1523819113457_7194"> fildyn = 'PtS2m.dyn',<br id="yui_3_16_0_ym19_1_1523819113457_7195">/</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7516" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">--------------------</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7524" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">&input<br id="yui_3_16_0_ym19_1_1523819113457_7535">fildyn = 'PtS2m.dyn',<br id="yui_3_16_0_ym19_1_1523819113457_7536">zasr = 'simple',<br id="yui_3_16_0_ym19_1_1523819113457_7537">flfrc = 'PtS2m.fc',<br id="yui_3_16_0_ym19_1_1523819113457_7538">/<br id="yui_3_16_0_ym19_1_1523819113457_7539">-----------------------------------------------<br></span></div><div id="yui_3_16_0_ym19_1_1523819113457_7413" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">&input<br id="yui_3_16_0_ym19_1_1523819113457_7447">asr = 'simple',<br id="yui_3_16_0_ym19_1_1523819113457_7448">amass(1) = 195.08,<br id="yui_3_16_0_ym19_1_1523819113457_7449">amass(2) = 32.06,<br id="yui_3_16_0_ym19_1_1523819113457_7450">flfrc = 'PtS2m.fc',<br id="yui_3_16_0_ym19_1_1523819113457_7451">flfrq = 'PtS2m.freq',<br id="yui_3_16_0_ym19_1_1523819113457_7452">/<br id="yui_3_16_0_ym19_1_1523819113457_7453"> 479<br id="yui_3_16_0_ym19_1_1523819113457_7454"> 0.0000000000 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7455"> 0.0028571429 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7456"> 0.0057142857 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7457"> 0.0085714286 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7458"> 0.0114285714 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7459"> 0.0142857143 0.0000000000 0.0000000000 1.0<br id="yui_3_16_0_ym19_1_1523819113457_7460">:</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7468" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">:</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7469" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">:</span></div><div id="yui_3_16_0_ym19_1_1523819113457_7470" dir="ltr"><span id="yui_3_16_0_ym19_1_1523819113457_7072">:</span></div><div id="yui_3_16_0_ym19_1_1523819113457_5386"> </div><div id="yui_3_16_0_ym19_1_1523819113457_5388" class="signature"><div id="yui_3_16_0_ym19_1_1523819113457_5387">--------------------------------------------------------------------- <br><br><strong id="yui_3_16_0_ym19_1_1523819113457_7412"><font id="yui_3_16_0_ym19_1_1523819113457_7411" color="#0000ff" size="4">Sohail Ahmad</font></strong></div><font id="yui_3_16_0_ym19_1_1523819113457_7552" color="#0000ff">King Khalid University</font><div id="yui_3_16_0_ym19_1_1523819113457_5454"><font color="#0000ff">Abha, Saudi Arabia</font></div><div>--------------------------------------------------------------------<br></div></div></div></body></html>