In Quantum Espresso, what is more appropriate choice for cell_dofree ('ibrav' or '2Dxy') in case of 2D materials such as MoS2 unit cell ?

While trying to do 'vc-relax' using pw.x in Quantum Espresso for MoS2 unit cell, I have developed a confusion regarding the selection of the cell parameters to be moved in cell_dofree card. As...

18 July 2020 4,284 3 View