Additional time granted for remainder of the half. JB On Fri, Jun 10, 2016 at 5:41 PM, [email protected] <[email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: zapol (Peter Zapol) Project: ReNiO3 Title: Structural Evolution of rare earth nickelates under high pressure conditions Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide, we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. Current: undetermined amount Justification: VASP package is widely used on Blues and its scaling is well documented.

Requested: 200000

A specific reason has been given: We have run out of allocated time, the calculations require additional time.

This needs to be approved and the final allocation amount decided upon.

Thank You, The LCRC Accounts System