thomas young
Jul20-10, 01:27 PM
Hi,
Can anyone help me? I am running Quantum Espresso with plane-wave DFT and vanderbilt pseudopotentials. I am modelling a material which has van der Waals bonding in it and am trying to implement DFT+D. The problem is my dispersive forces will not converge...
Any tips would be much appreciated.
Thanks
Can anyone help me? I am running Quantum Espresso with plane-wave DFT and vanderbilt pseudopotentials. I am modelling a material which has van der Waals bonding in it and am trying to implement DFT+D. The problem is my dispersive forces will not converge...
Any tips would be much appreciated.
Thanks