<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">HI Bahadir,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks for your suggestion. But it did not really work.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 8, 2016 at 4:52 PM, Bahadır SALMANKURT <span dir="ltr"><<a href="mailto:bsalmankurt@gmail.com" target="_blank">bsalmankurt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Manu,<div><br></div><div>Increasing ecut may be useful. Also <span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">conv_thr is high, reduce it to </span><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">1D-10 which is good for phonon calculation. For </span><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">&inputph, add the following;</span></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><b>alpha_mix(1) = 0.3 </b></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px">I always use </span></font><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">alpha_mix(1) as 0.3 or 0.5 when I have </span><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">converge problem.</span><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px"> </span><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px">Default value is 0.7. </span></font></div><div><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px"><br></span></div><div><span style="font-family:arial,helvetica,sans-serif;font-size:12.8px">Bests</span></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><br></span></font></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">2016-06-08 23:23 GMT+03:00 Manu Hegde <span dir="ltr"><<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello All,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I was trying to calculate phonon dispersion in PbTIO3, my SCF calculations went well, but I am struggling with ph.x. It is taking long time to converge. Any suggestions to improve the input and make it faster?.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"> Both SCF and Phonon input are below, please have a look. <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/user/espresso-5.3.0/PBTIO/' ,<br> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,<br> prefix = 'perov',<br> tstress = .true.,<br> tprnfor = .true.,<br> verbosity = 'high',<br> /<br> &SYSTEM<br> <br> A = 3.97,<br> space_group = 221,<br> nat = 3,<br> ntyp = 3,<br> ecutwfc = 30.0 ,<br> <br> /<br> &ELECTRONS<br> conv_thr = 1D-6,<br> mixing_beta=0.3<br> /<br>ATOMIC_SPECIES<br> Pb 207.20000 Pb.pz-d-van.UPF <br> Ti 47.86700 Ti.pz-sp-van_ak.UPF <br> O 15.99940 O.pz-van_ak.UPF <br>ATOMIC_POSITIONS crystal_sg <br> Pb 1a <br> Ti 1b 0.5 <br> O 0.5 0.5 0.0 <br>K_POINTS automatic <br> 8 8 8 0 0 0<br><br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Phonon input <br><br><br>phonons of PbTio at grid<br>&inputph<br> prefix = 'perov'<br> <br> ldisp = .true.,<br> fildyn = 'pbtio.dyn',<br> amass(1) = 207.2,<br> amass(2) = 47.867,<br> amass(3) = 15.9994<br> outdir = '/home/user/espresso-5.3.0/PBTIO/'<br> nq1 = 4,<br> nq2 = 4,<br> nq3 = 4,<br> tr2_ph = 1.0d-12,<br>/<br><br><br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks and Regards,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo<br></div></div>
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