On 26/04/2025 10:02, Barsha Pal wrote:
Energy error = 3.4E-09 Ry Gradient error = 4.0E-05 Ry/Bohr Cell gradient error = 2.8E-03 kbar
these values are already exceedingly small. There is no point in pushing the optimization further in my opinion.
Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
