Hello, A change in allocation has been requested: Requester: hyowon (Hyowon Park) Project: dmft_for_oxides Title: DFT+DMFT Calculations of Transition Metal Oxides Description: A DFT+DMFT code consists of a DFT part and a DMFT part. Most of modern DFT codes are efficiently parallelized such that simulations of large supercells can be performed. A DMFT calculation requires an accurate convergence of the quantum Monte Carlo method. The quantum Monte Carlo simulation is scalable almost linearly as the number of cpus. These codes can be compiled using the Intel compilers and MPI which are already installed in LCRC machines. Therefore, the parallel calculation using the clusters in LCRC will be inevitable for performing precise and efficient DFT+DMFT simulations. During FY 2016-17, the PIs will perform DFT+DMFT calculations to study an accurate description of strongly correlated materials including the ground-state structure, total energy, spectral functions, and magnetism. Specifically, we will study the strong interplay of spin-lattice-charge couplings in various materials including LaCoO3, nickelate superlattices, ferrites, and uranium dioxides. The total energy calculations and the new implementation of atomic force calculations will be adopted for the study of strucutral properties in these materials. These DFT+DMFT outputs can be directly compared to various spectroscopic experiments such as the photoemission, X-ray scattering, and neutron scattering experiments. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: Our allocation time is almost used up, so we need more time for calculations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System