<div dir="ltr">Thank you for your response,<br><br><div>The problem is that I am not getting a relaxed volume after each pressure. Please have a look at the below results for the non-converged result of pressure and total energy and volume;<br>P      E                             delH                                         V</div><div>30 -3733.98896230 -3729.98998627428569267226 213.5688630779994<br>35 -3733.98896230 -3729.73963469021602686975 194.5192384890390<br>40 -3733.98896230 -3728.65451839252436351244 213.6680327314727<br>45 -3733.98896230 -3728.47581985973645652126 196.2895093448888<br>50 -3733.98896230 -3727.31788013783697642524 213.7650374063329<br><br>Thank you</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 18, 2024 at 10:57 PM Chiara Cignarella <<a href="mailto:chiara.cignarella@epfl.ch">chiara.cignarella@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">



<div>
Dear Gulshan,
<div><br>
</div>
<div>In relax and vc-relax calculations the error: <span style="color:rgb(0,0,0)">    </span></div>
<div><span style="color:rgb(0,0,0)"><br>
</span></div>
<div><span style="color:rgb(0,0,0)"> Error in routine bfgs (1):</span><br style="color:rgb(0,0,0)">
<span style="color:rgb(0,0,0)"> dE0s is positive which should never happen</span></div>
<div><font color="#000000"><span><br>
</span></font></div>
<div><font color="#000000">in most of the cases tells that  you already reached the relaxed structure. </font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Hope this helps</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Best regards</font></div>
<div><font color="#000000">Chiara Cignarella</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000"><span>—————————————</span></font></div>
<div><font color="#000000"><span>PhD student</span></font></div>
<div><font color="#000000"><span>EDMX, EPFL</span></font></div>
<div><font color="#000000"><span>Lausanne</span></font></div>
<div>
<div><br>
<blockquote type="cite">
<div>On 18 Jun 2024, at 16:35, Gulshan Kumar via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:</div>
<br>
<div>
<div dir="ltr"><br clear="all">
<div>Hi,<br>
<br>
I am trying to do a phase transition at high pressure, but when I am going some higher pressure, let's say 8 GPa or more, the error comes out as below:<br>
     number of scf cycles    =   2<br>
     number of bfgs steps    =   1<br>
<br>
     enthalpy old            =   -3747.6422882532 Ry<br>
     enthalpy new            =   -3747.6337433859 Ry<br>
<br>
     CASE: enthalpy_new > enthalpy_old<br>
<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine bfgs (1):<br>
     dE0s is positive which should never happen<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
<br>
What can be done Please help.<br>
<br>
<br>
<br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Gulshan Kumar
<div>Ph.D. -EH</div>
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