<html><head></head><body><div class="ydp5eeff27fyahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div id="ydp5eeff27fyiv9509356632"><div><div class="ydp5eeff27fyiv9509356632yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr"><div dir="ltr" data-setdir="false"><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">Dear all</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><div><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">During relaxation of Ni5P4 slab i got two warnings
as following:
"WARNING: bfgs curvature condition failed, Theta= 0.966.</pre></div>why do i get this warning ? is it harmful ? will it affect the accuracy of my results ?</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">does it have something to do with the forces ? because forces are oscillating , when it reaches a minima it increases again, however, the total energy is decreasing. </pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><br></pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><br></pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><b>output file:</b></pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><b><br></b></pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><div><div> number of scf cycles = 26</div><div> number of bfgs steps = 25</div><div><br></div><div> energy old = -6796.4810343691 Ry</div><div> energy new = -6796.4914706394 Ry</div><div><br></div><div> CASE: energy _new < energy _old</div><div><br></div><div><br></div><div> WARNING: bfgs curvature condition failed, Theta= 0.966</div><div> new trust radius = 0.0509455738 bohr</div><div> new conv_thr = 0.0000004331 Ry</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS (angstrom)</div><div>S 2.340144535 2.721680605 11.994091003</div><div>O 0.826750286 2.840633158 11.928098766</div><div>O 3.011602655 4.084944963 11.899615550</div><div>Ni 3.112626633 1.402250430 1.053246060</div></div>.</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">.</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">.</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);">.</pre><pre style="font-family:courier, monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0, 0, 0);"><br></pre></div></div></div></div></div></div></body></html>