<div dir="ltr"><div><div>Hi<br></div><div>Thank you Paolo for your answer. <br></div><div>If the code is not ready for spin-orbit calculation, let me know, or please, someone let me know. <br>For collinear calculation I had no problem. I also got the code working for spin-orbit and using nqx1=nqx2=nqx3=1. <br></div><div><br>I have found the error with the versions v.6.0 (svn rev. 13079), and v.5.4.0, the ones that I have tried. <br><br></div>The error arises after the first step of refining the calculation for EXX, i.e., <br></div>1) The codes makes a non-hybrid calculation. <br><div>2) There is a message message <br>EXX: now go back to refine exchange calculation, <br>3) then there is a self-consistent calculation<br><div>4) the code prints energies for each k-point and the Fermi energy, <br></div><div>5) then comes the error message<br><br></div><div>the end is like the following :<br><br> the Fermi energy is 4.0251 ev<br><br>! total energy = -1494.22228872 Ry<br> Harris-Foulkes estimate = -1528.64317856 Ry<br> estimated scf accuracy < 0.00000023 Ry<br><br> convergence has been achieved in 6 iterations<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine electrons (1):<br> dexx is negative! Check that exxdiv_treatment is appropriate for the system<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div><div>the same message many times, I guess one for every MPI process. <br><br></div><div>The error also happens using the default ecutrho=4*ecutwfc. <br><br></div><div><br></div><div><br><div><br>---------- Mensaje reenviado ----------<br>From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: <br>Date: Fri, 28 Oct 2016 07:50:53 +0200<br>Subject: Re: [Pw_forum] ERROR dexx is negative<br>Hi Eduardo<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div> Error in routine electrons (1):<br> dexx is negative! Check that exxdiv_treatment is appropriate for the system<br></div></div></div></div></blockquote><div><br></div><div>does this happen at the beginning of the calculation, or towards the end? which code version are you using?<br><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 dir="ltr"><div> ecutwfc = 70.0 ,! same error if use 80.0<br><div><div><div><div><div> ecutrho = 180.0 , ! also fails if commented out<br></div></div></div></div></div></div></div></blockquote><div><br></div><div>not good: ecutrho should be 4*70=280. You may however play with the following parameter to speed up the calculation:<br> <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 dir="ltr"><div><div><div><div><div><div> ecutfock =180.0, ! also fails if commented out<br></div></div></div></div></div></div></div></blockquote><div><br></div><div>I am not 100% sure that the code works with spin-orbit and hybrid functionals, though:<br> <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 dir="ltr"><div><div><div><div><div><div> lspinorb=.true.,<br> noncolin=.true.,<br clear="all"></div></div></div></div></div></div></div></blockquote><div><br></div><div><br></div></div><br>Eduardo Menendez Proupin<br>Departamento de Fisica, Facultad de Ciencias, Universidad de Chile <br>URL: <a href="http://www.gnm.cl/emenendez" target="_blank">http://www.gnm.cl/emenendez</a><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
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