Hello, A change in allocation has been requested: Requester: pblittlewood (Peter Littlewood) Project: LAOnSTO Title: Thin film LaAlO3 grown on SrTiO3 Description: CP2K density functional theory code. Each geometry relaxation of the slabs using the PBE0 hybrid functional takes ~12 hours running on 400 cores ~ 4300 CPU hours For 3 slab thicknesses, each with 3 possible terminations, and 5 defects explored the total ~ 400k CPU hours. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: Calculations of the various slab terminations of LAO, LaO-LaO and AlO2-LaO with various defects have been performed using the GGA functional and the effect of slab thickness has been investigated. These findings suggest that the surface termination of LAO thin films is temperature dependent, with some dependence on O partial pressure, however more surface terminations with stabilizing defects need to be investigated in order to gain a more complete picture of LAO thin film growth. Also of interest is the stabilizing effect of hydroxyl groups on the surface which will be investigated. Considering that additional calculations using hybrid functionals will be required, we expect to make an intensive use of the additional allocated time on both Fusion and Blues for the rest of the FY2016 This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System