<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1461413276183_2478">Dear All,</div><div id="yui_3_16_0_ym19_1_1461413276183_2965">I am trying to calculate phonon frequencies of ScN, <br></div><div id="yui_3_16_0_ym19_1_1461413276183_3145" dir="ltr">but i am not getting as reported by Prof Umesh Waghmare group</div><div id="yui_3_16_0_ym19_1_1461413276183_3146" dir="ltr"><b id="yui_3_16_0_ym19_1_1461413276183_3425">Journal of Applied Physics, 107, 03715 (2010)</b></div><div id="yui_3_16_0_ym19_1_1461413276183_3159" dir="ltr">Electronic structure, phonons and thermal properties of ScN, ZrN and HfN</div><div id="yui_3_16_0_ym19_1_1461413276183_3147" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1461413276183_3148" dir="ltr"><b id="yui_3_16_0_ym19_1_1461413276183_3424">I am not getting any frequency around 600 cm-1.</b></div><div id="yui_3_16_0_ym19_1_1461413276183_3149" dir="ltr">Pls check and suggest any mistakes</div><div id="yui_3_16_0_ym19_1_1461413276183_3156" dir="ltr">-----------------------------------------------------------------------------<br></div><div id="yui_3_16_0_ym19_1_1461413276183_3150" dir="ltr">Output (and input )of my calculation at Gamma for ScN is as follows<br><span></span></div><div id="yui_3_16_0_ym19_1_1461413276183_2509"><br><span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1461413276183_2515"><span id="yui_3_16_0_ym19_1_1461413276183_2950">q = ( 0.000000000 0.000000000 0.000000000 ) <br id="yui_3_16_0_ym19_1_1461413276183_2762"><br id="yui_3_16_0_ym19_1_1461413276183_2763"> **************************************************************************<br id="yui_3_16_0_ym19_1_1461413276183_2764"> freq ( 1) = 0.073720 [THz] = 2.459027 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2765"> freq ( 2) = 0.312948 [THz] = 10.438836 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2766"> freq ( 3) = 0.312948 [THz] = 10.438836 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2767"> freq ( 4) = 10.407119 [THz] = 347.144126 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2768"> freq ( 5) = 10.472361 [THz] = 349.320372 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2769"> freq ( 6) = 10.472361 [THz] = 349.320372 [cm-1]<br id="yui_3_16_0_ym19_1_1461413276183_2770"> **************************************************************************<br id="yui_3_16_0_ym19_1_1461413276183_2771"><br id="yui_3_16_0_ym19_1_1461413276183_2772"> Mode symmetry, C_3v (3m) point group:<br id="yui_3_16_0_ym19_1_1461413276183_2773"><br id="yui_3_16_0_ym19_1_1461413276183_2774"> freq ( 1 - 1) = 2.5 [cm-1] --> A_1 L_1 I+R<br id="yui_3_16_0_ym19_1_1461413276183_2775"> freq ( 2 - 3) = 10.4 [cm-1] --> E L_3 I+R<br id="yui_3_16_0_ym19_1_1461413276183_2776"> freq ( 4 - 4) = 347.1 [cm-1] --> A_1 L_1 I+R<br id="yui_3_16_0_ym19_1_1461413276183_2777"> freq ( 5 - 6) = 349.3 [cm-1] --> E L_3 I+R<br id="yui_3_16_0_ym19_1_1461413276183_2778"> --------------------------------------------------------------------------------------<br id="yui_3_16_0_ym19_1_1461413276183_2779">&SYSTEM<br id="yui_3_16_0_ym19_1_1461413276183_3281"> ibrav=2,<br id="yui_3_16_0_ym19_1_1461413276183_3282"> a=4.501,<br id="yui_3_16_0_ym19_1_1461413276183_3283"> nat=2, ntyp=2,<br id="yui_3_16_0_ym19_1_1461413276183_3284"> ecutwfc = 250, ecutrho = 1000,<br id="yui_3_16_0_ym19_1_1461413276183_3285"> nbnd=15,<br id="yui_3_16_0_ym19_1_1461413276183_3286"> occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,<br id="yui_3_16_0_ym19_1_1461413276183_3287"> nspin = 2,<br id="yui_3_16_0_ym19_1_1461413276183_3288"> starting_magnetization(1)=0.1d0,<br id="yui_3_16_0_ym19_1_1461413276183_3289"> /<br id="yui_3_16_0_ym19_1_1461413276183_3290"> &ELECTRONS<br id="yui_3_16_0_ym19_1_1461413276183_3291"> conv_thr = 1.0d-9,<br id="yui_3_16_0_ym19_1_1461413276183_3292"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1461413276183_3293"> /<br id="yui_3_16_0_ym19_1_1461413276183_3294"> ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1461413276183_3295"> Sc 44.956 Sc.pw91-nsp-van.UPF<br id="yui_3_16_0_ym19_1_1461413276183_3296"> N 14.007 N.pw91-van_ak.UPF<br id="yui_3_16_0_ym19_1_1461413276183_3297"> ATOMIC_POSITIONS {angstrom}<br id="yui_3_16_0_ym19_1_1461413276183_3298"> Sc -0.044377705 -0.044377705 -0.044377705<br id="yui_3_16_0_ym19_1_1461413276183_3299"> N 2.294877705 2.294877705 2.294877705<br id="yui_3_16_0_ym19_1_1461413276183_3300"> K_POINTS automatic<br id="yui_3_16_0_ym19_1_1461413276183_3301">12 12 12 1 1 1<br id="yui_3_16_0_ym19_1_1461413276183_3302">--------------------------------------------------------------------</span></div><div id="yui_3_16_0_ym19_1_1461413276183_2450"> &inputph<br id="yui_3_16_0_ym19_1_1461413276183_3379"> tr2_ph = 1.0d-16,<br id="yui_3_16_0_ym19_1_1461413276183_3380"> amass(1) = 44.956,<br id="yui_3_16_0_ym19_1_1461413276183_3381"> amass(2) = 14.007,<br id="yui_3_16_0_ym19_1_1461413276183_3382"> prefix = 'ScN',<br id="yui_3_16_0_ym19_1_1461413276183_3383"> !epsil=.true., ! set this to true for polar semiconductors !<br id="yui_3_16_0_ym19_1_1461413276183_3384"> outdir = '/scratch/ScN-scf-30591'<br id="yui_3_16_0_ym19_1_1461413276183_3385"> fildyn = 'ScN.dynG',<br id="yui_3_16_0_ym19_1_1461413276183_3386">/<br id="yui_3_16_0_ym19_1_1461413276183_3387">0.0 0.0 0.0<br id="yui_3_16_0_ym19_1_1461413276183_3388"><div id="yui_3_16_0_ym19_1_1461413276183_3411" dir="ltr"><br></div></div><div id="yui_3_16_0_ym19_1_1461413276183_2410" class="signature"><div id="yui_3_16_0_ym19_1_1461413276183_2429">--------------------------------------------------------------------- <br><strong id="yui_3_16_0_ym19_1_1461413276183_2428"><font id="yui_3_16_0_ym19_1_1461413276183_2427" color="#0000ff" size="4">Dr. Sohail Ahmad</font></strong></div><font id="yui_3_16_0_ym19_1_1461413276183_3393" color="#0000ff">King Khalid University</font><div id="yui_3_16_0_ym19_1_1461413276183_2419"><font color="#0000ff">Abha, Saudi Arabia</font></div><div id="yui_3_16_0_ym19_1_1461413276183_2409">--------------------------------------------------------------------<br></div></div></div></body></html>