ABINIT Discussion Forums

Hello, I tried to compute about the simplest conceivable non-collinear antiferromagnetic system, i.e. fcc Mn. The parameter file is added below. However, it dies with the complaint "out of memory in cg", which I can understand, given that it tried to allocate 7 GB of memory. The problem li...

Hello, I'm trying to compute positron properties of metals. As a start I considered a delocalized positron in B2-NiAl. I use the PAW-formalism. As explained in the description of the input variable 'positron', I first ran a self-consistent ground-state calculation with positron=0, and then a calcula...