<div dir="auto"><div>Thank you Sir for your response.<div dir="auto"><br></div><div dir="auto">What Can I do to improve it?</div><div dir="auto">Do it need to change the smearing to fixed ?</div><div dir="auto">Will that help?</div><br><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 3 Jul, 2021, 10:07 pm Paolo Giannozzi, <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr">On Fri, Jul 2, 2021 at 3:59 PM Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" target="_blank" rel="noreferrer">ph19d005@smail.iitm.ac.in</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><br><div> I have been trying to calculate phonon spectra and both scf and ph.x calculations went smoothly.</div></div></blockquote><div><br></div><div>it seems to me that with your data the phonon calculation does not go smoothly at all. The system has a gap. Computing phonons and electron-phonon coefficients as for a metallic system leads to diverging (and bogus) values of the Fermi energy shift <br></div><div><br></div><div>Paolo<br></div><div><br></div><div>Paolo<br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>But while going for q2r.x I am facing the same problem. I am providing scf input,ph.x input and q2r input and output below. Please let me know what I am doing wrong.</div><div><br></div><div>scf input</div><div><br>/lfs/usrhome/phd/ph19d005/ss/azo/scf, /lfs/usrhome/phd/ph19d005/scratch/job285490<br><br>&CONTROL<br> calculation = 'scf'<br> restart_mode ='from_scratch'<br> etot_conv_thr = 4.0000000000d-05<br> forc_conv_thr = 1.0000000000d-04<br> outdir = 'job285490'<br> prefix = 'zn'<br> pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'low'<br>/<br>&SYSTEM<br> degauss = 7.3498618000d-03<br> ecutrho = 400<br> ecutwfc = 50<br> ibrav = 0<br> nat = 4<br> nosym = .false.<br> ntyp = 2<br> occupations = 'smearing'<br> smearing = 'cold'<br> la2f =.true.<br><br>/<br>&ELECTRONS<br> conv_thr = 8.0000000000d-10<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF<br>Zn 65.38 Zn_pbe_v1.uspp.F.UPF<br>ATOMIC_POSITIONS crystal<br>Zn 0.3333333333 0.6666666667 0.0005480000 <br>Zn 0.6666666667 0.3333333333 0.5005480000 <br>O 0.3333333333 0.6666666667 0.3797620000 <br>O 0.6666666667 0.3333333333 0.8797620000 <br>K_POINTS automatic<br>8 8 6 0 0 0<br>CELL_PARAMETERS angstrom<br> 3.2891020487 0.0000000000 0.0000000000<br> -1.6445510243 2.8484459298 0.0000000000<br> 0.0000000000 0.0000000000 5.3068210000</div><div><br></div><div><br></div><div>ph.x input</div><div><br></div><div><br></div><div><br>/lfs/usrhome/phd/ph19d005/ss/azo/ph, /lfs/usrhome/phd/ph19d005/scratch/job290114<br><br>&inputph<br> prefix= 'zn'<br> outdir = '/lfs/usrhome/phd/ph19d005/scratch/job285490/job285490'<br> amass(1)= 65.38<br> amass(2)= 15.9994<br> fildyn= 'zn.dyn'<br> ldisp= .true.<br> tr2_ph= 1.000d-14<br> fildvscf ='zndv'<br> electron_phonon ='simple'<br> nq1= 4<br> nq2= 4<br> nq3= 2<br> <br>/<br><br><br>q2r.x input</div><div><br></div><div><br></div><div>&input<br> <br> zasr ='simple'<br> la2f =.true.<br> fildyn = 'zn.dyn'<br> flfrc = 'zn886.fc'<br> <br> /<br><br></div><div>Now this is the output for q2r.x which is having problem</div><div><br></div><div><br></div><div><br> Program Q2R v.6.7MaX starts on 2Jul2021 at 16:16:44 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank" rel="noreferrer">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank" rel="noreferrer">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 20 processors<br><br> MPI processes distributed on 2 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 20<br><br> reading grid info from file zn.dyn0 <br> reading force constants from file zn.dyn1<br> Dielectric Tensor not found<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading force constants from file zn.dyn2<br> nqs= 1<br> q= 0.00000000 0.00000000 -0.30989382<br> reading force constants from file zn.dyn3<br> nqs= 6<br> q= 0.00000000 0.28867514 0.00000000<br> q= 0.00000000 -0.28867514 0.00000000<br> q= -0.25000000 -0.14433757 0.00000000<br> q= 0.25000000 -0.14433757 0.00000000<br> q= -0.25000000 0.14433757 0.00000000<br> q= 0.25000000 0.14433757 0.00000000<br> reading force constants from file zn.dyn4<br> nqs= 6<br> q= 0.00000000 0.28867514 -0.30989382<br> q= 0.00000000 -0.28867514 -0.30989382<br> q= -0.25000000 -0.14433757 -0.30989382<br> q= 0.25000000 -0.14433757 -0.30989382<br> q= -0.25000000 0.14433757 -0.30989382<br> q= 0.25000000 0.14433757 -0.30989382<br> reading force constants from file zn.dyn5<br> nqs= 3<br> q= 0.00000000 -0.57735027 0.00000000<br> q= 0.50000000 0.28867514 0.00000000<br> q= -0.50000000 0.28867514 0.00000000<br> reading force constants from file zn.dyn6<br> nqs= 3<br> q= 0.00000000 -0.57735027 -0.30989382<br> q= 0.50000000 0.28867514 -0.30989382<br> q= -0.50000000 0.28867514 -0.30989382<br> reading force constants from file zn.dyn7<br> nqs= 6<br> q= 0.25000000 0.43301270 0.00000000<br> q= 0.25000000 -0.43301270 0.00000000<br> q= -0.25000000 -0.43301270 0.00000000<br> q= -0.50000000 0.00000000 0.00000000<br> q= -0.25000000 0.43301270 0.00000000<br> q= 0.50000000 0.00000000 0.00000000<br> reading force constants from file zn.dyn8<br> nqs= 6<br> q= 0.25000000 0.43301270 -0.30989382<br> q= 0.25000000 -0.43301270 -0.30989382<br> q= -0.25000000 -0.43301270 -0.30989382<br> q= -0.50000000 0.00000000 -0.30989382<br> q= -0.25000000 0.43301270 -0.30989382<br> q= 0.50000000 0.00000000 -0.30989382<br><br> q-space grid ok, #points = 32<br><br> fft-check success (sum of imaginary terms < 10^-12)<br> <br> Preparing gamma for a2F <br> <br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine gammaq2r (1):<br> problem opening fileelph_dir/a2Fq2r.51.1<br> </div><div><br></div><div><br></div><div>Thank You.</div><div><br></div><div><br></div><div>Satyasiban Dash</div><div>Research Scholar</div><div>IIT Madras,India<br><br><br></div></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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