Dear QE users
I want to perform a convergence study on k-points and ecut for any
selected material. Let?s take Si for example.
I used ?startingwfc? and ?startingpot? in order to use the last
convergence stuff as a starting point for the next one.
In the case of k-points there is no problems, we can use the
charge-density and wfc without problems. But, when we increase the Ecut,
pw.x stops with this error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_rho_xml : error # 1
dimensions do not match
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Is there exist any way to use the previous charge-density in order to
generate the starting potential? In particular looking for convergence in
Ecutwfc
I spent lot of time starting from the superposition of atoms.
Thanks in advance.
Ricardo
--
-------------------------------------------------------------------------
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
