Lets approve this request for 50K. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 7/14/14, 4:41 PM, "[email protected]" <[email protected]> wrote:
Hello,
A change in allocation has been requested:
Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: Fe, Ni, Co and Cu fcc and bcc surfaces will be investigated, in order to study the impacts of the hydride on different surfaces. Different DFT functionals, GGA_PBE, PW91 and PBE0 will be considered for the assessment of suitable computational methods. Structure optimizations and energy calculations of selected metal and metal hydride surfaces (~45 atoms) and H2 will be carried out using density functional theory (DFT) calculations within VASP package. The metal surfaces will be periodic systems, thus plane wave basis sets will be utilized. At the same time, molecular homogeneous models will also be considered to compare with heterogeneous systems. Therefore, Gaussian 09 will be used to perform DFT and high level ab initio calculations for accurate reaction energies. Both VASP and Gaussian 09 programs are currently available on Fusion cluster and scale reasonably well on parallel processors. Current: undetermined amount Justification:
Requested: 50000
A specific reason has been given: More allocation is needed for the VASP calculations of the transition states (CI-NEB calculations)
This needs to be approved and the final allocation amount decided upon.
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