Inna Nangoi <[email protected]> 于2020年6月4日周四 下午7:29写道： > > Hi, > > > I'm calculating the bulk modulus of different types of ice using ev.x. > > > From the initial structure (.cif file) I increase and diminish the volume in > around 7%. When the volume of .cif file is close to equilibrium volume, the > calculation goes fine, with values of B0 and B0' close to experimental. > > > But when the volume of .cif file is far from equilibrium volume, more than 7% > range , B0 goes too high and B0' is usually low (~1). > > > What is the right procedure to calculate the bulk modulus? > > Should I vary volume until I find the lowest energy? Or should I always keep > the range of around 7% from .cif file.
See here for the steps as a rule of thumb: https://aiida-vasp.readthedocs.io/en/latest/tutorials/bulk_modulus.html#workflow > > > Thank you in advance, > > > Inna Nangoi > > _______________________________________________ > 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 -- Hongyi Zhao <[email protected]> _______________________________________________ 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
