<div dir="ltr">I had this problem.<div>Cray compiler on BlueWaters system was generating NaN forces with LDA+U calculations.</div><div><br></div><div>I switched to gnu compiler and problem was solved.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 23, 2015 at 10:44 AM, Giuseppe Romano <span dir="ltr"><<a href="mailto:romanog@mit.edu" target="_blank">romanog@mit.edu</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">Hi Leo,<div><br></div><div>have you fixed that problem (NaN forces)? I am having the same issue with Germanene.</div><div><br></div><div>Thanks,</div><div><br></div><div>Giuseppe</div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Tue, Jan 14, 2014 at 12:38 PM, Ning Shen <span dir="ltr"><<a href="mailto:freephys@gmail.com" target="_blank">freephys@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"><div>Hi, PWSCF maters,</div><div><br></div>I am running a test job with <span style="color:rgb(0,0,0);font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;font-size:1.15em;line-height:1.4em">Germanane. The lattice information is from </span><div>
<a href="http://pubs.acs.org/doi/abs/10.1021/nn4009406" target="_blank">http://pubs.acs.org/doi/abs/10.1021/nn4009406</a> and I create a supercell with it. <br></div><div><br></div><div>I have tested with unitcell which works fine with attached input file</div>
<div><br></div><div> but has problem with supcercell with attached input and output for details.</div><div><br></div><div>Simply speaking, force is Nan while ends properly with converged optimization</div><div><br></div><div>
<div> negative rho (up, down): 0.823E+00 0.000E+00</div><div> atom 1 type 1 force = NaN NaN NaN</div><div> atom 2 type 2 force = NaN NaN NaN</div>
<div> atom 3 type 1 force = NaN NaN NaN</div><div> atom 4 type 2 force = NaN NaN NaN</div><div> atom 5 type 1 force = NaN NaN NaN</div>
<div> atom 6 type 2 force = NaN NaN NaN</div><div> atom 7 type 1 force = NaN NaN NaN</div><div> atom 8 type 2 force = NaN NaN NaN</div>
<div> atom 9 type 1 force = NaN NaN NaN</div><div> atom 10 type 2 force = NaN NaN NaN</div><div> atom 11 type 1 force = NaN NaN NaN</div>
<div>...</div></div><div><div> atom 63 type 1 force = NaN NaN NaN</div><div> atom 64 type 2 force = NaN NaN NaN</div><div><br></div><div> Total force = NaN Total SCF correction = 0.000074</div>
<div><br></div><div> BFGS Geometry Optimization</div><div><br></div><div> bfgs converged in 1 scf cycles and 0 bfgs steps</div><div> (criteria: energy < 0.10E-05, force < 0.40E-03)</div><div><br></div>
<div> End of BFGS Geometry Optimization</div></div><div><br></div><div>The software info is : Program PWSCF v.5.0.2 (svn rev. 9656) </div><div>hardware is : Intel node system (<a href="https://www.xsede.org/tacc-stampede" target="_blank">https://www.xsede.org/tacc-stampede</a> </div>
<div><br></div><div>I have tested with more k point, like 10 10 1 </div><div>or add nosym=true to input file but still the same error. </div><div><br></div><div>Can you please help me to see what went wrong? </div><div><br>
</div><div>Many thanks</div><div><br></div><div>Leo</div><div><br></div></div>
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