<div dir="ltr"><div><div><div>Dear Professor Gianozzi,<br><br></div>I get the same error after switching machines. The calculation stops writing at <br><br><div>starting charge ..., renormalized to ...</div><div>Starting wfc are .... randomized atomic wfcs</div><div><br></div> and dies some hours after. No CRASH file is created and the output file does not contain any error messages.I tried the calculation in two different clusters. The compilers are different, however. One cluster uses Intel and another uses PGI.<br><br></div>Sincerely,<br><br></div>Dae Kwang Jun <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 25, 2016 at 4:26 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Is it reproducible on other machines? P.<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Wed, May 25, 2016 at 6:52 AM, Dae Kwang Jun <span dir="ltr"><<a href="mailto:jdaekwang@gmail.com" target="_blank">jdaekwang@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear all,<div><br></div><div>I am trying to run calculations of a ZnO SiO2 superlattices. I first tried running a scf calculation with 4 processors. However, the calculation didn't manage to converge even after 100 iterations. I later changed degauss, ecutwfc, and k points to see whether this would help.</div><div>The highest degauss that I tried is 0.04, the highest ecutwfc is 80.0, and k points is 8 8 4 0 0 0.</div><div>But doing so caused another problem. The iterations didn't start. The output file stops writing after this:</div><div><br></div><div>starting charge ..., renormalized to ...</div><div>Starting wfc are .... randomized atomic wfcs</div><div><br></div><div>I thought that the program was taking long to start the iterations. But the calculation gets killed after 3 or 10 hours. There is no error statement in the .out file. Nor a CRASH file is created.</div><div><br></div><div>I thought that maybe I needed to correct the geometry. I tried using vc-relax. But the same thing happens with the vc-relax calculation.</div><div><br></div><div>I can compute successfully bulk ZnO and SiO2 using mpirun. So I do not think that there is a problem with the compiler or libraries.</div><div><br></div><div> An example of the input file that I tried is this </div><div><br></div><div><br></div><div><br></div><div>&CONTROL</div><div>calculation = 'vc-relax'</div><div>...</div><div>wf_collect = .FALSE.</div><div>tstress = .FALSE.</div><div>tprnfor = .TRUE.</div><div>...</div><div>/</div><div>&SYSTEM</div><div>ibrav = 4</div><div>a = 4.91</div><div>b = 4.91</div><div>c = 42.4</div><div>nat = 69</div><div>ntyp = 3</div><div>ecutwfc = 80.0</div><div>occupations = 'smearing'</div><div>rhombohedral = .FALSE.</div><div>degauss = 0.04</div><div>/</div><div>&ELECTRONS</div><div>diagonalization = 'cg'</div><div>mixing_beta = 0.8</div><div>/</div><div>&IONS</div><div>ion_dynamics = 'bfgs'</div><div>/</div><div>&CELL</div><div>cell_dynamics = 'bfgs'</div><div>ATOMIC_SPECIES</div><div>Zn 65.38 Zn.pw-mt_fhi.UPF</div><div>O 15.99 O.pw-mt_fhi.UPF</div><div>Si 28.08 Si.pw-mt_fhi.UPF</div><div>ATOMIC_POSITIONS {angstrom}</div><div>....</div><div>K_POINTS {automatic}</div><div>8 8 4 0 0 0</div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">In this superlattice I kept the SiO2 (ICSD ID <span style="color:rgb(0,0,0)">6205) the same. I only changed the ZnO (ICSD ID </span><span style="color:rgb(0,0,0)">10137)</span><span style="color:rgb(0,0,0)"> lattice constants a and b to match the a and b lattice constants of SiO2. </span></font><span style="font-family:arial,helvetica,sans-serif;color:rgb(0,0,0)">I stacked them on the 001 direction. </span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">I tried different directions and different superlattices with similar conditions, but the calculations keep stopping with no error message. What can I do to? What am I doing wrong?</font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Sincerely,</font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Dae Kwang Jun </font></span></div><div><span style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></span></div><div><br></div><div><br></div></div>
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