Dear QE experts,
Is there any module in Quantum Espresso which will optimize geometry
with pressure?
Suppose I want to modify an ambient pressure structure to 10 GPa
pressure structure, is it possible in Quantum Espresso.
Please note, "press" flag in "vc-relax" calculation not worked for me.
Relaxed and unrelaxed structure gave same band structure. Hence there is
no effect of pressure.
with best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Indus Synchrotrons Utilization Division,
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: [email protected], [email protected]
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