[QE-users] problem with VC-RELAX

[Aritri Roy]

Hello,
After performing the convergence test of k-points and ecut, I relaxed the
structure. In my vc-relax calculations, I used the relaxed coordinates as
input. I am now applying strain by increasing the cell parameter, but the
energy of the strained system is decreasing. I have increased the cell
volume, so the energy should increase if the structure obtained after
vc_relax was indeed the equilibrium structure. I would really appreciate
any assistance you can provide regarding this matter.
Kind regards,
Aritri Roy
Junior Research Fellow
Indian Institute of Technology, Kharagpur
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