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</style><div class="default-font-1715587363332" dir="ltr"><p style="font-size:14px;">Dear professors and experts:</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">When i use pw.x and ph.x to calculate the <span style="text-wrap:nowrap;">Born effective charges and Dielectric Constant</span> of some materials.there are some problems, it can't output Born effective charges and Dielectric Constant in the ph.out. </p><p style="font-size:14px;"><br></p><p style="font-size:14px;">the output in the ph.out file like this: </p><p style="font-size:14px;"><span style="text-wrap:nowrap;"> </span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"> Alpha used in Ewald sum = 2.8000</span></p><p><span style="text-wrap:nowrap;"> PHONON : 1h34m CPU 1h35m WALL</span><br></p><p><br></p><p><span style="text-wrap:nowrap;"> Representation # 1 mode # 1</span><br></p><p><span style="text-wrap:nowrap;"> Self-consistent Calculation</span><br></p><p><span style="text-wrap:nowrap;"> Pert. # 1: Fermi energy shift (Ry) = -1.0412E-02 -4.0390E-28</span><br></p><p><span style="text-wrap:nowrap;"> iter # 1 total cpu time : 5943.6 secs av.it.: 6.2</span></p><p><span style="text-wrap:nowrap;"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.812E-08</span></p><p><span style="text-wrap:nowrap;"> Pert. # 1: Fermi energy shift (Ry) = -2.3676E-02 1.0097E-28</span><br></p><p><span style="text-wrap:nowrap;"> iter # 2 total cpu time : 6205.5 secs av.it.: 18.7</span></p><p><span style="text-wrap:nowrap;"> thresh= 2.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-07</span></p><p><span style="text-wrap:nowrap;"> Pert. # 1: Fermi energy shift (Ry) = -3.2299E-02 -5.0487E-29</span><br></p><p><span style="text-wrap:nowrap;"> iter # 3 total cpu time : 6458.7 secs av.it.: 17.8</span><br></p><p><span style="text-wrap:nowrap;"> thresh= 3.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.469E-07</span><br></p><p><span style="text-wrap:nowrap;"> Pert. # 1: Fermi energy shift (Ry) = 6.3630E-03 -5.0487E-29</span><br></p><p><span style="text-wrap:nowrap;"> iter # 4 total cpu time : 6657.1 secs av.it.: 13.0</span><br></p><p><span style="text-wrap:nowrap;"> thresh= 9.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-08</span><br></p><p><span style="text-wrap:nowrap;"> Pert. # 1: Fermi energy shift (Ry) = 1.4925E-02 -1.2622E-29</span><br></p><p><br></p><div style="white-space:nowrap;"><br></div><p style="font-size:14px;">It should have output of <span style="text-wrap:nowrap;">Born effective charges and Dielectric Constant</span> after "PHONON : 1h34m CPU 1h35m WALL" and before "Representation # 1 mode # 1". <span style="text-wrap:nowrap;">But there is no output here.</span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><span style="text-wrap:nowrap;"> </span></span></p><div style="white-space:nowrap;"><br></div><p style="font-size:14px;"><span style="text-wrap:nowrap;"></span><span style="text-wrap:nowrap;">My input file is as follow</span>s.<span style="text-wrap:nowrap;"><br></span></p><p style="font-size:14px;">pw.in:</p><p>&CONTROL </p><p> calculation='scf' </p><p> restart_mode='from_scratch'</p><p> tprnfor=.true.</p><p> tstress=.true. </p><p> prefix ='*'</p><p> pseudo_dir = '*/qe/qe6.8/pseudo'</p><p> outdir='./tmp'</p><p> </p><p>/</p><p>&SYSTEM</p><p> ibrav= 0, </p><p> nat= 53, </p><p> ntyp= 2, </p><p> occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-4,</p><p> ecutwfc = 125, </p><p> ecutrho = 900,</p><p>/</p><p>&ELECTRONS</p><p> conv_thr = 1.0d-12 </p><p> diago_david_ndim=4 </p><p>/</p><p>ATOMIC_SPECIES</p><div>***</div><div>ph.in:</div><div><p>&inputph</p><p> tr2_ph=1.0d-14,</p><p> prefix ='**',</p><p> !epsil=.false.,</p><p> ldisp=.true.,</p><p> nq1=2, nq2=2, nq3=2,</p><p> amass(1)=*,</p><p> amass(2)=*,</p><p> outdir='./tmp',</p><p> fildyn='*',</p><p> !start_q=num</p><p> !last_q=num</p><p> recover=.true.,</p><p> /</p><p>!0.0 0.0 0.0</p><div><br></div></div><div><br></div><div>Thank you!</div><div>Dr Haoran Sun</div><div><br></div><div><br></div><div>XinJiang Universiry </div><div><span style="text-wrap:nowrap;">Urumqi</span></div><div><br></div><div><br></div></div>