[Pw_forum] how to use startingpot for different ecutwfc?
Ricardo Faccio
rfaccio at fq.edu.uy
Fri Oct 16 00:19:35 CEST 2009
Dear QE users
I want to perform a convergence study on k-points and ecut for any
selected material. Lets 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., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
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
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