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 <users-boun...@lists.quantum-espresso.org> on behalf of singaravelan T R <trsingaravela...@gmail.com> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
