UT theoretical chemistry code forum

LCAO mode is not capable of calculating stresses. In fact, only the PW mode can be used for calculating the stress-tensor.

I have managed to get the ssdimer code to work using GPAW as the calculator. However, I find that using the lcao mode of GPAW, the code works well but with the PW mode of GPAW, it does not. Curiously, there is no error message when it fails - the calculation simply dies. Has anybody experienced this ...

I have been experimenting with ssneb in tsase, and have observed that the example fails to complete, with the following error 'RuntimeError: No pseudopotential for Se'. Although I had set the VASP_PP_PATH variable to my local copy of pseudopotentials (i.e. uspp-736), I note that while no error is ...