[Pw_forum] (no subject)

[潘登]

Dear All,
     I have a question about this input file in example03.
cat > al001.mm.in << EOF
&CONTROL
  calculation = "relax",
 * dt          = 30.D0,*
  pseudo_dir  = "$PSEUDO_DIR",
  outdir      = "$TMP_DIR",
/
&SYSTEM
  ibrav       = 6,
  celldm(1)   = 5.3033D0,
  celldm(3)   = 8.D0,
  nat         = 7,
  ntyp        = 1,
  ecutwfc     = 12.D0,
  occupations = "smearing",
  smearing    = "methfessel-paxton",
  degauss     = 0.05D0,
/
&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.3D0,
/
&IONS
*  ion_dynamics      = "damp",*
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/

Is the "dt" necessory for the "ion_dynamics=damp" ? And how to determine the
value of "dt"?

Thanks.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081214/1450a32d/attachment.html>