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Dear Gulshan,
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<div>In relax and vc-relax calculations the error: <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"> </span></div>
<div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br>
</span></div>
<div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"> Error in routine bfgs (1):</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">
<span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"> dE0s is positive which should never happen</span></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);"><br>
</span></font></div>
<div><font color="#000000">in most of the cases tells that you already reached the relaxed structure. </font></div>
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</font></div>
<div><font color="#000000">Hope this helps</font></div>
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</font></div>
<div><font color="#000000">Best regards</font></div>
<div><font color="#000000">Chiara Cignarella</font></div>
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</font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);">—————————————</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);">PhD student</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);">EDMX, EPFL</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);">Lausanne</span></font></div>
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<blockquote type="cite">
<div>On 18 Jun 2024, at 16:35, Gulshan Kumar via users <users@lists.quantum-espresso.org> wrote:</div>
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<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>
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<span class="gmail_signature_prefix">-- </span><br>
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<div dir="ltr">Gulshan Kumar
<div>Ph.D. -EH</div>
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