<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8" /></head><body style='font-size: 10pt; font-family: Verdana,Geneva,sans-serif'>
<p>Many many thanks to Giuseppe Mattioli and Ari P Seitsonen, it worked. one more thing i am unable to register for svn version of QE, is there any other way.</p>
<p><br /></p>
<p>Thanks</p>
<p>Kartikeya Dixit</p>
<p>Ph.D scholar</p>
<p>IIT Kanpur, India</p>
<p><br /></p>
<p>Message: 6<br /> Date: Sat, 17 Jun 2017 21:00:21 +0200 (CEST)<br /> From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br /> Subject: Re: [Pw_forum] Error ortho went bananas<br /> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br /> Message-ID: <<a href="mailto:alpine.DEB.2.20.1706172051020.17409@kubo.chimie.ens.fr">alpine.DEB.2.20.<wbr />1706172051020.17409@kubo.<wbr />chimie.ens.fr</a>><br /> Content-Type: text/plain; charset="iso-8859-1"<br /> <br /> <br /> Adding to Giovanni's response,<br /> <br /> If this is the same GTH/HTH pseudo potential that we used recently<br /> (I-Chun Lin et alia x2) to simulate liquid water, we found that at least<br /> 120 Ry was required for reasonable converergence (NVT; NPT would have<br /> required much more). 80-90 Ry is more or less sufficient for a<br /> Troullier-Martins-type pseudo potential. Oh, and PBE requires somewhat<br /> less than BLYP, that we used actually.<br /> <br /> Greetings from Paris 6e,<br /> <br /> apsi<br /> <br /> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr />*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr />-=*=-=*=-=*=-=*=-<br /> Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/%7Eapsi/" target="_blank" rel="noreferrer" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.iki.fi/~apsi/&source=gmail&ust=1497983450594000&usg=AFQjCNFqR4iQaAIUpo07XNBhDaiAbZAlzA">http://www.iki.fi/~apsi/</a><br /> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris<br /> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br /> <br /> <br /> On Fri, 16 Jun 2017, Giuseppe Mattioli wrote:<br /> <br /> ><br /> > ?<br /> ><br /> > Dear Kartikeya Dixit<br /> ><br /> > ?<br /> ><br /> > > ecutwfc=20.0<br /> ><br /> > > O 16.00 O.pbe-hgh.UPF<br /> ><br /> > ?<br /> ><br /> > 20.0 Ry seems to be a poorly unconverged value for this hard Hartwigsen-Goedecker-Hutter O.pbe-hgh.UPF<br /> > norm conserving pseudopotential. I would rather expect a converged value of 80.0 Ry.<br /> ><br /> > *N.B.*: If you do not understand this comment you should start from tutorials before performing actual<br /> > simulations.<br /> ><br /> > ?<br /> ><br /> > Moreover<br /> ><br /> > ?<br /> ><br /> > Variables: nr1b, nr2b, nr3b<br /> ><br /> > ?<br /> ><br /> > Type: INTEGER<br /> ><br /> > Description: dimensions of the "box" grid for Ultrasoft pseudopotentials<br /> ><br /> > must be specified if Ultrasoft PP are present<br /> ><br /> > ?<br /> ><br /> > There are no ultrasoft PP in your calculation<br /> ><br /> > ?<br /> ><br /> > Variable: q2sigma<br /> ><br /> > ?<br /> ><br /> > Type: REAL<br /> ><br /> > Default: 0.1<br /> ><br /> > Description: ecfixed, qcutz, q2sigma: parameters for modified functional to be<br /> ><br /> > used in variable-cell molecular dynamics (or in stress calculation).<br /> ><br /> > "ecfixed" is the value (in Rydberg) of the constant-cutoff;<br /> ><br /> > "qcutz" and "q2sigma" are the height and the width (in Rydberg)<br /> ><br /> > of the energy step for reciprocal vectors whose square modulus<br /> ><br /> > is greater than "ecfixed". In the kinetic energy, G^2 is<br /> ><br /> > replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )<br /> ><br /> > See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)<br /> ><br /> > ?<br /> ><br /> > You are not performing a variable-cell molecular dynamics simulation.<br /> ><br /> > ?<br /> ><br /> > HTH<br /> ><br /> > Giuseppe<br /> ><br /> > ?<br /> ><br /> > On Thursday, June 15, 2017 05:21:52 PM dkartik wrote:<br /> ><br /> > > Hello everyone<br /> ><br /> > ><br /> ><br /> > > I am getting an error ortho went bananas while running the following<br /> ><br /> > > code. As it was discussed in various pw forums we can get rid of this<br /> ><br /> > > problem by reducing dt or increasing ortho_max. But none of them helped.<br /> ><br /> > > Any small hint or help is welcomed.<br /> ><br /> > ><br /> ><br /> > > Thanks<br /> ><br /> > > Kartikeya Dixit<br /> ><br /> > > Ph.D Scholar<br /> ><br /> > > IIT Kanpur, India<br /> ></p>
</body></html>