[QE-users] Error received when applying non-hydrostatic pressure at vc-relax

[Arif Emre Yarimbiyik]

Hi,

I am trying to calculate the electronic structure of semiconducting
crystals such as GaAs under pressure. The flow that I am applying is:
- optimize the geometry with vc-relax, where I enter the desired pressure
at 'press'
- use the resulting structure at electronic band structure calculation with
a hybrid functional such as HSE06.
There's no problem when I apply hydrostatic pressure, but when I try to
apply directional pressure I receive errors. I do this by using cell_dofree

&CELL
  cell_dynamics='damp-w',
  press=10.d0,
  press_conv_thr=0.5d0,
  cell_dofree = 'x',
/

Specificly my problem falls into the following at the QE troubleshooting
file:

---5.0.0.27 pw.x stops during variable-cell optimization in checkallsym
with non orthogonal operation error---

One of the advised solutions is to "use a symmetry-conserving algorithm:
the Wentzcovitch algorithm (cell dynamics='damp-w') should not break the
symmetry." , which I tried without success.

I would greatly appreciate an alternative solution to the problem.

Best Regards,

Emre Yarımbıyık
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