ABINIT Discussion Forums

Hello Julia, I've been trying out some tests with the variables you've suggested and even so the jobs keep on crashing. In order to see if it is a bug problem or not, in our local clusters we still have the Abinit version 6.8.1...I've started a job there and the calculation has already entered the T...

Hello Julia, Thanks for your reply. I'm using Version 6.12.3 of ABINIT. I have tried several input parameters to see if I could find out what the problem was. Below I copied an example of a run, where I define the postoldfe tolerance (when using this tolerance I define postoldfe=1.0d-8 but I also in...

Hello, I'm trying to calculate the positron lifetimes for vacancy defects in a transition metal oxide. When calculating the bulk positron lifetime, by employing positron=1 and a zero positron density limit exchange-correlation functional (whether LDA or GGA), the calculations give the desired result...