[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. 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., 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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