Looking at the recent usage, I think we can approve the 100K. Ray On 2/25/16, 1:31 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces.

In a first stage, this framework will be applied to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will screen for local, configurational and thermodynamic stability to isolate new compounds with high probabibility of synthesis.

We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX, CALYPSO and MAISE. These have been proven to be efficient for systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation.

We plan to run intensive calculations of a 1000 different compounds containing up to 150 atoms/cell each. These calculations have proven to be efficiently run in related clusters in NERSC.

Current: undetermined amount Justification:

Requested: 100000

A specific reason has been given: Due to computationally demanding calculations on large supercells of layered nickelates I reached the allocation limit of my project and I need additional time in order to be able to pursue the study of these layered nickelates and identify their similarities with the cuprates.

This needs to be approved and the final allocation amount decided upon.

Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins