<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I got the following runtime error will attempting a scf on my system:<div><br></div><div>Cut & Paste from my Shell below:</div><div><div>>At line 1288 of file cegterg.f90</div><div>>Traceback: not available, compile with -ftrace=frame or -ftrace=full</div><div>>At line 1288 of file cegterg.f90</div><div>>Traceback: not available, compile with -ftrace=frame or -ftrace=full</div><div>>Fortran runtime error: Array section out of bounds</div><div>>Fortran runtime error: Array section out of bounds</div><div>>*</div><div><br></div><div>I'm running pwscf 4cvs3 on <span class="Apple-style-span" style="font-family: 'Lucida Grande'; font-size: 11px; ">OS X 10.5.2 (9C7010), openmpi 1.2.4.</span></div><div><br></div><div>I was running the input file below on 6 procs, 1 pool, when I got the above error msg in my shell, and 2 of the 6 pw.x instances quit.</div><div><br></div><div>P.s. I realize I've got a ridiculously large number of k-points---I'm in in the process of converging the stress tensor with respect to ecutwfc and ecutrho, and wanted to ensure k-points were absolutely not an issue. My plan was to converge k-points next.</div><div><br></div><div>Input File:</div><div><br></div><div><div> &control</div><div> calculation = 'scf'</div><div> restart_mode='from_scratch'</div><div> prefix='ConvTest'</div><div> outdir = './ConvergenceTests'</div><div> pseudo_dir = '../pseudo'</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> / </div><div> &system </div><div> ibrav= 0</div><div> celldm(1) = 8.207702028</div><div> nat= 14</div><div> ntyp= 2</div><div> ecutwfc = 38 </div><div> ecutrho = 380</div><div> occupations = 'smearing'</div><div> degauss = 0.03</div><div> smearing = 'cold'</div><div> /</div><div> &electrons</div><div> mixing_beta = 0.7 </div><div> conv_thr = 1.0d-8</div><div>/</div><div> CELL_PARAMETERS {alat}</div><div> 1.010363552 0.000000012 0.000000000</div><div> 0.000000021 1.750048386 -0.000024105</div><div> 0.000000000 -0.000012933 0.925</div><div> ATOMIC_SPECIES</div><div> C 12.0107 C.pz-rrkjus.UPF.txt</div><div> Li 6.941<span class="Apple-tab-span" style="white-space:pre"> </span> Li_VDB_LDA_SEMI.UPF.txt</div><div> ATOMIC_POSITIONS {angstrom}</div><div>Li 0.000000030 2.506788198 -0.000140635</div><div>Li 2.171198117 6.271103089 -0.000356521</div><div>C 1.467363622 2.526363526 2.006309099</div><div>C 0.733070280 1.265423702 2.006682218</div><div>C 0.738585262 3.794292056 2.006616072</div><div>C 1.464475654 0.009242556 2.006460051</div><div>C 2.923841993 0.009242573 2.006460051</div><div>C 3.649732475 3.794292091 2.006616072</div><div>C 3.655247398 1.265423737 2.006682218</div><div>C 2.920954087 2.526363543 2.006309099</div><div>C 3.657326610 6.344930347 2.006451947</div><div>C 0.730991187 6.344930313 2.006451947</div><div>C 1.464091389 5.063798994 2.006936383</div><div>C 2.924226378 5.063799011 2.006936383</div><div> K_POINTS {automatic}</div><div> 14 8 16 0 0 0</div><div><br></div><div>-Yaser Rehem</div><div>Rehem Research & Consulting</div><div><br></div></div></div></body></html>