[QE-users] optimization under pressure

tahsin özer tahsinozer at hotmail.com
Mon Jun 15 11:14:26 CEST 2020


Dear All,

I want to perform structural optimization under hydrostatic pressure.

& CONTROL
calculation 'vc-relax'

& CELL
  press ' in Kbar'

Is it sufficient for structural optimization under a certain pressure?
What algorithm does QE apply during pressure application? does it use symmetry in calculations? If QE uses symmetry, the force and stress calculated under the symmetry condition prevent the transition to another mesh.
thank you for help and suggestions.

best regards,
Tahsin
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