<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" data-smartmail="gmail_signature"><div dir="ltr">Gulshan Kumar<div>Ph.D. -EH</div></div></div></div>