Hello, A change in allocation has been requested: Requester: albezanilla (Alejandro Lopez Bezanilla) Project: DopingP Title: Transport Properties Of Doped Phosphorene Nanoribbons Description: The project is progressing based on two types on calculations related to both electronic structure and transport properties of defected phosphorene structures. A large set of defected structures ranging from substitutional doping to vacancies are in progress. The code used for the first-principles calculations is SIESTA running in Blues. Multiples job running on one or two nodes for several days (non-stop) are submitted. The performance is good considering the large number of atoms in each super-cell. The transport calculations are submitted over 16 nodes in Blues for several hours each. More defects are being modelled currently and approximately 225k hours of computational time are estimated to complete the study. We expect to finish the study with the next 3 quarters. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: Large P based system composed of hundreds of atoms are being treated with DFT tools. A systematic exploration of different types of defects is in process of execution and additional computational time is needed for the quantum transport calculations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System