[Pw_forum] problem with relaxing diamond atom position

[Paolo Giannozzi]

On Fri, May 26, 2017 at 6:06 AM, balabi <balabi at qq.com> wrote:

> ATOMIC_POSITIONS {crystal}
> C  -0.125 -0.125 -0.130  0 0 1
> C   0.125  0.125  0.125  0 0 0

In cartesian axis, these atomic positions are

  C   tau(   1) = (   0.1275000  -0.1275000  -0.1250000  )
  C   tau(   2) = (  -0.1250000   0.1250000   0.1250000  )

So you are keeping fixed what should be allowed to relax, and vice versa

Paolo