[Pw_forum] use of maxirr in phonon calculation

Eduardo Ariel Menendez P emenendez at macul.ciencias.uchile.cl
Sat Apr 9 01:07:29 CEST 2005


Hello,
I am making a phonon test calculation  and I set the parameter
maxirr=5, just to investigate the convergence of the accustic modes with
the cutoffs. Calculating all the modes takes too much time.
However, the code does not stop in the fifth mode, and
continues calculating the higher modes. Was is wrong with my input file?
thans
eduardo

Input file:

phonons at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='tisic',
  epsil=.false.,
  elph=.false.,
  amass(1)=47.8671,
  amass(2)=28.0855,
  amass(3)=12.01078,
  alpha_mix(1)=0.3,
  outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/',
  fildyn='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/tisic.dynG',
  maxirr=5
 /
0.0 0.0 0.0



Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/



More information about the users mailing list