Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alejandro Lopez Bezanilla Project Name: STOandPlus Division: MSD Project title: Ab initio calculations for transition metal oxides Associated funding: DOE Other Systems: MIRA, 5M hours Science: Within this project we have simulated the magnetic and electronic properties of oxygen-deficient SrTiO3. A paper was submitted ( http://arxiv.org/abs/1408.3103 ) with a complete report on the importance of density of oxygen vacancies to observe localized magnetic states and polaronic effects. The next step will be to determine the effect of O di-vacancies computing the electronic structure of large STO supercells to observe the interplay between defects and magnetism when vacant sites are both isolated or coupled. Project description: We will intensively use DFT codes such as VASP, SIESTA and OpenMX. Due to the large size of the unit cells containing over 800 atoms, jobs requesting up to 32 nodes in Blues during several hours will be launched. The experience acquired during the previous similar study allows us consider Blues and Fusion as the most appropriate for this type of calculations. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 450000 Q1: 100000 Q2: 125000 Q3: 100000 Q4: 125000 Justification: Storage requirements: Thank You, The LCRC Accounts System