On 02/10/2019 09:19, Pooja Vyas wrote:
What does smearing and degauss actually mean? between what values shall I choose degauss value for Aluminium? Can I know a range of values?
Dear Pooja, you can also read a tutorial on smearing here: http://theossrv1.epfl.ch/Main/ElectronicTemperature When in doubt, this below would give you our best guess for all the different parameters and pseudopotentials for a QE PWscf calculation: https://www.materialscloud.org/work/tools/qeinputgenerator nicola
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-- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ 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
