<div dir="ltr">Is it reproducible on other machines? P.<br></div><div class="gmail_extra"><br><div class="gmail_quote">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><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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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