[Pw_forum] ground state structure calculation -reg.

[Savaş]

On 11/14/2013 06:55 AM, Suresh A wrote:
> CELL_PARAMETERS (alat=  8.68089163)
>        0.983405137   0.000000000   0.000000000
>        0.000000000   0.983405137   0.000000000
>        0.000000000   0.000000000   0.632966319

  Final cell parameters shows that 100Ry vc-relax calculations
  conserved symmetry (tetragonal) ! Actually it seems that you
  achieved your goal.

  Further Note :  Since you only test for two Ekincutoff one
  cannot further say Ecut=100Ry is enough or unnecessarily large
  for your system. To make sure for absence of insane oscilations in
  stress-tensor, you should do a test for a fair interval of Ecut
  values. However, since you wrote that total energy calculations
  is converged already for Ecut=50Ry, you can stick with 100Ry,
  if this is not expensive for your computing sources.

  Savaş AĞDUK
  Research Assistant
  Karabuk University
  Physics Department