Hi,<div>First of all, I am not sure why you changed number of k-points and/or ecutwfc, the wave function was read successfully. As I remembers, the wave functions expansion has k and G as indexes. So, when you changed number of k-points or cutoff energy, the wavefunction must not be read successfully. Anyway, this is not the problem you are asking.</div>
<div><br></div><div>For "dimensions do not match": The dimensions of charge density usually depends on the size of unit cell and the energy cutoff for charge density. You probably changed the energy cutoff for charge density.</div>
<div><br></div><div>If you do want to change the energy cutoff for charge density, you should consider to fix nr1, nr2, and nr3.</div><div><br></div><div>D.<br clear="all">--------------------------------------------------<br>
Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>
<br><br><div class="gmail_quote">On Thu, Oct 15, 2009 at 6:19 PM, Ricardo Faccio <span dir="ltr"><<a href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear QE users<br>
I want to perform a convergence study on k-points and ecut for any<br>
selected material. Let’s take Si for example.<br>
I used “startingwfc” and “startingpot” in order to use the last<br>
convergence stuff as a starting point for the next one.<br>
In the case of k-points there is no problems, we can use the<br>
charge-density and wfc without problems. But, when we increase the Ecut,<br>
pw.x stops with this error:<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_rho_xml : error # 1<br>
dimensions do not match<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Is there exist any way to use the previous charge-density in order to<br>
generate the starting potential? In particular looking for convergence in<br>
Ecutwfc<br>
I spent lot of time starting from the superposition of atoms.<br>
Thanks in advance.<br>
Ricardo<br>
<br>
--<br>
-------------------------------------------------------------------------<br>
----- Dr. Ricardo Faccio<br>
<br>
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA<br>
Facultad de Química, Universidad de la República<br>
Av. Gral. Flores 2124, C.C. 1157<br>
C.P. 11800, Montevideo, Uruguay.<br>
E-mail: <a href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a><br>
Phone: 598 2 9241860 Int. 109<br>
598 2 9290705<br>
Fax: 598 2 9241906<br>
Web: <a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm" target="_blank">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a><br>
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</blockquote></div><br></div>