<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><div><br></div><div>I'm trying to calculate the phonon dispersion for graphene on IBM AIX v6.1 (serial) with ESSL,</div><div>I compiled the espresso package using './configure' and there was no problem when compiling.</div><div>But the run stops when performing 'q2r.x' which gives a runtime error messages,</div><div><br></div><div>---------------------------------</div><div>DCFT3 : 2538-2030</div><div><div>The transform length (ARG NO. 9) is not an allowed value. The next higher</div><div>allowed value is (2).</div><div><br></div><div>DCFT3 : 2538-2099</div><div>End of input argument error reporting. For more information, refer to</div><div>Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904).</div><div><br></div><div>DCFT3 : 2538-2604</div><div>Execution terminating due to error count for error number 2099.</div><div><br></div><div>DCFT3 : 2538-2605</div><div>Message summary: 2030 - 1</div><div><br></div><div>DCFT3 : 2538-2605</div><div>Message summary: 2099 - 1</div></div><div>----------------------------------</div><div><div><br></div><div>So I copied all the output files from 'pw.x' and 'ph.x' to other Linux machine (ifort with MKL) and run the 'q2r.x' with the same input file.</div><div>Then it was ok. Calculated phonon dispersion for the graphene looked as I expected. </div><div>There was no negative frequencies as expected from 'acoustic sum rule'.</div><div><br></div><div>However, there is another problem when I run the whole calculation (pw.x, ph.x and q2r.x) on the Linux machine. </div><div>The input files below ran ok. But I get negative frequency for one of the acoustic mode near Gamma.</div><div><br></div><div>Let me summarize, </div><div><br></div><div>(1) I get 'DCFT3' error on AIX (XL-fortran with ESSL) when I run 'q2r.x'.</div><div>(2) No run time errors on Linux (ifort with MKL) but negative frequency.</div><div><br></div><div>Please share your experiences and give me advices.</div><div>Thank you.</div><div><br></div><div><br></div><div>Input files :</div><div><br></div><div>================================</div><div><br></div><div>cat > $INPUT << EOF</div><div>&control</div><div> calculation = 'scf',</div><div> restart_mode = 'from_scratch',</div><div> prefix = '$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>16 16 1 0 0 0 </div><div>EOF</div><div><br></div><div>========================= > pw.x</div><div><br></div><div><div>cat > $INPUT << EOF</div><div>Phonons of graphene</div><div> &inputph</div><div> tr2_ph = 1.d-14,</div><div> prefix = '$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>EOF</div></div></div><div><br></div><div>========================= > ph.x</div><div><br></div><div><div>cat > $INPUT << EOF</div><div> &input</div><div> fildyn = '$NAME.dyn' </div><div> flfrc = '$NAME.881.fc'</div><div> zasr = 'simple'</div><div> /</div><div>EOF</div></div><div><br></div><div><div>========================= > q2r.x</div></div></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>