Hi; I have checked both for my systems and have not seen any differences, as long as the kpoints are converged enough in the sci calculations.
Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -------------------------------------- Email:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92 ________________________________ From: users <[email protected]> on behalf of Hongyi Zhao <[email protected]> Sent: Saturday, August 8, 2020 7:50 AM To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] The relationship between bands and nscf. [EXTERNAL SENDER - PROCEED CAUTIOUSLY] Hi, A dos calculation needs a previous nscf calculation, but this is not the necessity for bands calculation. So, my question is if I want to obtain band structure and dos of my system, I can have the following two paths: 1. Path one: (vc-)relax | scf --> bands |___> nscf ( with denser k-points grid ) --> dos 1. Path two: (vc-)relax | scf --> nscf ( with denser k-points grid ) --> bands |____> dos What's the differences between them and which path is preferable? Best regards -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
