Hello.
I have tried with the pbesol pseudopotentials in each case and it has run
successfully. Actually I am interested in building a model using
Ni/CaTiO3/CaO and studying the adsorption of CO2 on this. I want to
calculate the adsorption energies of the adsorbed species on the surface to
conclude
Dear sir,
I am having trouble regarding this
1. When I do temperature calculations, it ignores the cell
parameters segment because I want to check how the atomic positions and
cell parameters will be after increasing the temperature.
2. When I do ion_temperature = 'nose', it does not recognize
