The goal of this project is to utilize simple model systems to elucidate possible differences between Abinit and VASP computations. The first use of VASP will be on the VO3 chains synthesized by the Norquist lab from Spring 2010-present. As such, the second model system is NH4VO3, which consists of ammonium cations between VO3 chains which are infinite polymers of vanadium tetrahedra with a bridging oxygen between tetrahedra. This model is more complex that KVO3, and more closely approximates the amine-templated VO3 chains which are the focus of this investigation.
NH4VO3 submitted to the queue using Abinit as the computational package with the following parameters:
4 nodes, 8 ppn
10 10 10 Monkhorst-Pack grid
ecut 35 Hartrees
ngfft 50 120 60
Total energy converged after 14 SCF cycles
etot -2.6547051301E+02 Hartrees
total time 111:46:55 (12576 seconds p
Hirshfeld-I calculations using the Abinit data are forthcoming.