<div dir="ltr"><div><div><div><div>Dear Elliot,<br><br></div> Does this line ring any bell?<br><br>"
total magnetization = 20.00 Bohr mag/cell"<br><br></div>Please check the number of Kohn-Sham states/bands, maybe that might help. (The cut-off energies are maybe also higher than necessary; and if needed, I once went down to 0.1 for the mixing)<br><br></div> Greetings from Sunny Montrouge,<br><br></div> apsi<br><div><div><div><div><div><div class="gmail_extra"><br><div class="gmail_quote">2015-03-29 10:47 GMT+02:00 Elliot Menkah <span dir="ltr"><<a href="mailto:elliotsmenkah@yahoo.com" target="_blank">elliotsmenkah@yahoo.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Everyone,<br>
I run a full relaxation calculation of a reconstructed cell of a 2x2<br>
super-cell 6-atomic layer Ni-110 surface and it did not converge.<br>
I then increased the nstep to 100 and the electron_maxstep to 150 but<br>
still did not converge.<br>
<br>
How can I achieve convergence with the input configuration?<br>
<br>
Do I have to increase the electron_maxstep further?<br>
<br>
<br>
Please find below content of input file and a portion of the output file.<br>
<br>
--------------------------------------------------------------------------<br>
&CONTROL<br>
...</blockquote><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">----------------------------------------------------------------------<br>
----------------------------------------------------------------------<br>
<br>
<br>
<br>
OUTPUT File<br>
----------------------------------------------------------------------<br>
<br>
...<br>
This run was terminated on: 20:58:36 26Mar2015<br>
<br>
=------------------------------------------------------------------------------=<br>
JOB DONE.<br>
=------------------------------------------------------------------------------=<br>
<br>
<br>
<br>
<br>
Thank you.<br>
<br>
Regards,<br>
<br>
Elliot.<br>
<br>
--<br>
Elliot S. Menkah<br>
Research Student - Computational Chemistry/ Computational Material Science<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah UNiversity of Sci. and Tech.<br>
Kumasi<br>
Ghana<br>
<br>
Tel: +233 243-055-717<br>
<br>
Alt Email: <a href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
--<br>
Elliot S. Menkah<br>
Research Student - Computational Chemistry/ Computational Material Science<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah UNiversity of Sci. and Tech.<br>
Kumasi<br>
Ghana<br>
<br>
Tel: <a href="tel:%2B233%20243-055-717" value="+233243055717">+233 243-055-717</a><br>
<br>
Alt Email: <a href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br></div></div></div></div>
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