I am a crystallographer using QE for crystal structure verification.
If I do not know sure the lattice parameters (I work e.g. on structure
prediction), I must do vc-relax ...
If I know the lattice parameters experimentaly and I want to study something
on a crystal with this parameter known (eg.calculate optical properies, ssNMR)
I run relax only ...
Michal
From: users on behalf of
singaravelan T R
Sent: Sunday, April 18, 2021 1:42:14 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Doubt regarding vc relax and relax - Reg
Dear all,
Thanks for the reply. From the reply. I understood that if I am very sure about
lattice parameter from experimental XRD. Then I can proceed with relax.
If I am unsure about lattice parameter then I should proceed with vc-relax.
Is that correct?
with thanks,
Singaravelan T R
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