<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, sans-serif; "><div><div><div>Dear, PW users</div><div><br></div><div>I wonder if there is a progress or fix on the issue posted as below,</div><div><br></div><div>http://www.democritos.it/pipermail/pw_forum/2012-July/024657.html</div><div><br></div><div>I'm having the exactly same problem when I run the ph.x which did not happen in v4.3.</div><div>I've tried to play around the threshold in set_irr.f90 (both line 258 and 282 with 1.d-3, 1.d-2, 1.d-5) but it didn't help.</div><div>What I could do was to set 'search_sym=.false.' then ph.x ran without error.</div><div>But then mpi error happens when I run the matdyn.x to plot the dispersion..</div><div>I have no idea if this relates with the 'search_sym=.false.'</div><div><br></div><div>I run the working input files and parallel scheme previously used in v.4.3 as shown below.</div><div>Thank you.</div><div><br></div><div><br></div><div>pw.x</div><div>=========================</div><div><div>&control</div><div> calculation = 'scf',</div><div> restart_mode = 'from_scratch',</div><div> prefix = '$NAME',</div><div> pseudo_dir = '$PSEUDO_DIR/',</div><div> outdir = '$OUT_DIR/',</div><div> wf_collect = .TRUE.</div><div> tstress = .TRUE.</div><div> tprnfor = .TRUE.</div><div> etot_conv_thr = 1.d-5</div><div> forc_conv_thr = 1.d-4</div><div>/</div><div>&system</div><div> ibrav = 0,</div><div> celldm(1) = 2.687</div><div> nat = 2,</div><div> ntyp = 1,</div><div> ecutwfc = 45.0,</div><div> ecutrho = 450.0,</div><div> occupations = 'smearing',</div><div> smearing = 'mp',</div><div> degauss = 0.03,</div><div>/</div><div>&electrons</div><div> diagonalization = 'cg',</div><div> mixing_mode = 'plain',</div><div> mixing_beta = 0.7,</div><div> conv_thr = 1.0d-8,</div><div>/</div><div>ATOMIC_SPECIES</div><div>C 12.0107 C.pbe-rrkjus.UPF</div><div>CELL_PARAMETERS</div><div> 0.86602500 1.50000000 0.00000000</div><div> -0.86602500 1.50000000 0.00000000</div><div> 0.00000000 0.00000000 8.66602500</div><div>ATOMIC_POSITIONS (alat)</div><div>C 0.000000000 1.000000000 0.000000000</div><div>C 0.000000000 2.000000000 0.000000000</div><div>K_POINTS automatic</div><div>8 8 1 0 0 0 </div></div><div>======================</div><div><br></div><div><br></div><div>ph.x</div><div><div>======================</div></div><div> &inputph</div><div><div> tr2_ph = 1.d-14,</div><div> prefix = '$NAME',</div><div> outdir = '$OUT_DIR/',</div><div> fildyn = '$NAME.dyn',</div><div> ldisp = .true.,</div><div> nq1 = 8,</div><div> nq2 = 8,</div><div> nq3 = 1, </div><div> amass(1) = 12.0107,</div></div><div><div><div>======================</div></div></div><div><div><div><br></div><div>q2r.x</div><div>======================</div></div></div><div> &input</div><div><div> fildyn = '$NAME.dyn' </div><div> flfrc = '$NAME.881.fc'</div><div> zasr = 'simple'</div></div><div><div><div>======================</div></div></div><div><br></div><div><br></div><div>matdyn.x</div><div><div><div><div>======================</div></div></div></div><div> &input</div><div><div> asr = 'crystal' </div><div> amass(1) = 12.0107,</div><div> flfrc = '$NAME.881.fc'</div><div> flfrq = '$NAME.freq'</div><div> flvec = 'matdyn.modes'</div><div> q_in_band_form=.TRUE.</div><div>/</div><div>4</div><div> 0.000000 0.000000 0.000000 50 !G</div><div> 0.288675 0.166666 0.000000 30 !M</div><div> 0.192450 0.333333 0.000000 50 !K</div><div> 0.000000 0.000000 0.000000 50 !G</div></div><div><div><div><div><div>======================</div></div></div></div></div><div><br></div><div><br></div><div><br></div><div><div><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">JISEOK KIM, Ph.D.</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">Postdoctoral Research Associate</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">Department of Materials Science and Engineering</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">University of Texas at Dallas</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">800 W. Campbell Rd. RL10</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">Richardson, TX 75080</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; ">(413)386-6285</span><span class="Apple-style-span" style="font-family: Helvetica; font-size: medium; "><br></span></div></div></div></div></body></html>