<div dir="ltr">Dear Seitsonen,<div> Thank you for your reply. </div><div>1) I performed NVT simulation with same input, what I have enclosed. It ran well. These are the converged energy values: </div><div><div>
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.764025944994501</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.749474147461115</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.722559495744463</div>
<div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.689485930668525</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.657322690376532</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.631945457889742</div>
<div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.616274832782437</div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7812.609299468986137</div></div><div>2) I have taken cut-off as per literature (<span style="color:rgb(0,0,0);font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;font-size:1.15em;line-height:1.4em">Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments, Duren et al., JACS). Here, they have tested for MIL MOFs and reported optimum cut-off is 350 Ry. </span></div>
<div><span style="color:rgb(0,0,0);font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;font-size:1.15em;line-height:1.4em"><br></span></div><div>Dear Hutter,</div><div><br></div><div>1) Yes, my system is stable in NVT simulation</div>
<div><br></div><div>2) Det( stress tensor) values are </div><div> Det(stress tensor) : -7.84528984E-04</div><div> Det(stress tensor) : -1.66559235E-02</div><div> Det(stress tensor) : -1.44160312E+00</div>
<div> Det(stress tensor) : 2.03287049E+02</div><div> Det(stress tensor) : -4.82023324E+03</div><div> Det(stress tensor) : 4.36251297E+07</div><div> BAROSTAT temperature is increasing:<br></div><div>
BAROSTAT TEMP[K] = 0.250067070500E+03</div><div> BAROSTAT TEMP[K] = 0.407906043312E+05</div><div> BAROSTAT TEMP[K] = 0.373591928441E+06</div><div> BAROSTAT TEMP[K] = 0.458891514234E+08</div>
<div><br></div><div>3) SCF convergence is smooth. I enclosed the convergence vs steps <span class="" style="font-size:12.800000190734863px;color:rgb(51,51,51);font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;font-weight:bold;line-height:16.637500762939453px"> </span></div>
<div><span class="" style="font-size:12.800000190734863px;color:rgb(51,51,51);font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;font-weight:bold;line-height:16.637500762939453px"><br></span></div></div><div class="gmail_extra">
<br clear="all"><div><div dir="ltr">Thank you<br><br>B.Satyanarayana, Ph. D<br>Molecular modeling lab<div>JNCASR<br>Bangalore</div></div></div>
<br><br><div class="gmail_quote">On Thu, Sep 19, 2013 at 2:34 PM, Ari Paavo Seitsonen <span dir="ltr"><<a href="mailto:ari.p.s...@gmail.com" target="_blank">ari.p.s...@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"><div>Dear Satyanarayana B,<br></div><div><br></div><div> Indeed the energy does not "drift", it explodes. What did happen in an NVT simulation with otherwise the same input, did the simulation work fine?</div>
<div><br></div><div> To me the cut-off energy of 350 Ry looks low, even with the PBE functional (smoother than BLYP); did you test that it is sufficient?</div><div><br></div><div> Greetings from Zurich,</div><div><br>
</div><div> apsi</div><div><br></div><div>PS Does some one know, are the methods in &XC_GRID ... &END XC_GRID consistent with an NPT simulation?</div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">
2013/9/19 Matt W <span dir="ltr"><<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div>Hi,<br></div><div><br></div><div>well your system is clearly exploding. Your cell_ref parameters look inconsistent with your actual cell - maybe the stress tensor is very bad!</div><div><div>
<br></div><div> &SUBSYS</div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div> &CELL</div><div> ABC 21.8620 16.2099 43.6020</div>
<div> ALPHA_BETA_GAMMA 90.0 92.7540 90.0</div><div> &CELL_REF</div><div> ABC 22.8620 17.2099 44.6020</div><div> ALPHA_BETA_GAMMA 90.0 126.0 90.0</div><div> &END CELL_REF</div><div> </div>
<div> &END CELL</div><div><br></div></div></div></blockquote></div></div><div><div>
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</div></div></blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
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