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<div dir="ltr" data-setdir="false"><div><div dir="ltr">Dear QE experts</div><div dir="ltr"><br></div><div dir="ltr">I am having a trouble to converge the scf of my system. It is nearly hanging at the;<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div> iteration #*** ecut= 100.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> c_bands: 5 eigenvalues not converged<br> ethr = 9.20E-10, avg # of iterations = 23.5</div><div><br></div><div dir="ltr">for
several hundred steps and not converging. I have tried many changes in
ELECTRONS section and following is the last one which is corresponding
to the current test.</div><br><div> &ELECTRONS<br> mixing_beta = 0.3,<br> electron_maxstep = 1900,<br> mixing_ndim= 10<br> mixing_mode='local-TF'</div><div><br></div><div dir="ltr">Can someone please tell me what I can do for this? How can I change the threshold value to lower convergence threshold? <br></div><div dir="ltr"><br></div><div dir="ltr">I checked the "<span>conv_thr", why the calculation does not stop at its default threshold 10^-6?</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>Thank you in advance and any comment will be appreciated.</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>Thank you</span></div><span>DK</span></div><div><br></div></div><div><br></div>
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On Friday, August 16, 2019, 2:40:56 a.m. CST, David Kostov <dkca@yahoo.com> wrote:
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<div><div id="yiv5587794402"><div><div class="yiv5587794402yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr">Dear QE experts</div><div dir="ltr"><br></div><div dir="ltr">I am having a trouble to converge the scf of my system. It is nearly hanging at the;<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><div> iteration #*** ecut= 100.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> c_bands: 5 eigenvalues not converged<br> ethr = 9.20E-10, avg # of iterations = 23.5</div><div><br></div><div dir="ltr">for several hundred steps and not converging. I have tried many changes in ELECTRONS section and following is the last one which is corresponding to the current test.</div><br><div dir="ltr"><div> &ELECTRONS<br> mixing_beta = 0.3,<br> electron_maxstep = 1900,<br> mixing_ndim= 10<br> mixing_mode='local-TF'</div><div><br></div><div dir="ltr">Can someone please tell me what I can do for this? How can I change the threshold value to lower convergence threshold? <br></div><div dir="ltr"><br></div><div dir="ltr">I checked the "<span>conv_thr", why the calculation does not stop at its default threshold 10^-6?</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>Thank you in advance and any comment will be appreciated.</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>Thank you</span></div><div dir="ltr"><span>DK</span><br></div></div></div></div></div></div></div>
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