<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
Dear Wien2k users,<div><br class="webkit-block-placeholder"></div><div>I have had this problem occur at least twice now, and I have not a clue about what is happening.</div><div>I am trying to make a basic calculation for perovskite GdCoO3 in orthorhombic space group #62 Pnma.</div><div>Everything was fine with the initialization and the case.inm files were (default):</div><div><br class="webkit-block-placeholder"></div><div>MSEC1<span class="Apple-tab-span" style="white-space:pre"> </span>0.0<span class="Apple-tab-span" style="white-space:pre"> </span>YES<span class="Apple-tab-span" style="white-space:pre"> </span>(BROYD/PRATT, extra charge (+1 for additional e), norm)</div><div>0.40<span class="Apple-tab-span" style="white-space:pre"> </span>mixing FACTOR for BROYD/PRATT scheme</div><div>1.00<span class="Apple-tab-span" style="white-space:pre"> </span>1.00<span class="Apple-tab-span" style="white-space:pre"> </span>PW and CLM-scaling factors</div><div>9999<span class="Apple-tab-span" style="white-space:pre"> </span>8<span class="Apple-tab-span" style="white-space:pre"> </span>idum, HISTORY</div><div><br class="webkit-block-placeholder"></div><div>The mixer.error file says only "Error in MIXER". The other .error files are empty.<br>The first time this occurred, I had selected charge convergence to 0.0001 e. I changed this to 0.0005 e and re-ran the SCF successfully.</div><div>However, this most recent occurrence was first set to converge to 0.0005 e. </div><div>Both cases stopped in the mixer of the 19th iteration (17 hours after start of SCF) with the message (w2web dayfile):</div><div>error: command /usr/local/wien2k/mixer mixer.def failed</div><div>The calculation has ca. 8900 PWs and ca. 35000 CLMs. When the error first occurred and I re-ran the SCF, it converged in less than 30 iterations.</div><div><br class="webkit-block-placeholder"></div><div>Can anyone recommend to me what is happening? Is it perhaps related to a previous discussion about mixer:</div><div><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009924.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009924.html</a></div><div><br class="webkit-block-placeholder"></div><div>Thanks for the help,</div><div>Ashley</div><div><br><div> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">Ashley Harvey, Ph.D.</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">ETH Zürich</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">Nonmetallic Inorganic Materials</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">phone: ++41 44 632 36 34</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">fax: ++41 44 632 11 32</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">email: <a href="mailto:ashley.harvey@mat.ethz.ch">ashley.harvey@mat.ethz.ch</a></font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">Wolfgang-Pauli-Str. 10, HCI G 531</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">8093 Zürich <span class="Apple-converted-space"> </span></font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Arial" size="2" style="font: 10.0px Arial">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font></p> </div><br></div></body></html>