Electronic structure calculations of defects in SiC and III-Nitrides
Title: Electronic structure calculations of defects in SiC and III-Nitrides
SNIC Project: SNIC 2020/14-4
Project Type: SNIC Small Storage
Principal Investigator: Son Nguyen <son.tien.nguyen@liu.se>
Affiliation: Linköpings universitet
Duration: 2020-01-21 – 2021-01-01
Classification: 10304
Homepage: http://www.ifm.liu.se/materialphysics/semicond/


Our project SNIC 2019/3-667 has been granted for 90000 CPU-core hours/month on Tetralith for the period 2020-01-01 to 2021-01-01. Within this projects, we carry out point defect supercell calculations using PBE and HSE06 functionals. Over the years we realized that the main factor limiting the accuracy of zero-phonon line, zero field spitting, hyperfine, and spin-orbit coupling calculations is not the DFT functional but rather finite size effects and convergence of the charge density. The generally applied 500 atom supercell calculations with gamma point BZ sampling is nowadays replaced either by 1000-1500 atom gamma point only supercell calculations or by 500 atom 2x2x2 k-point supercell calculations. As calculation of some of the above mentioned quantities consists of several steps and post processing, wave functions (10-30 Gb each) and charge density files (1-3 Gb) have to be stored for a longer period, minimum until the results are published (~1 year). The increase in storage demand has resulted in a situation where we regularly and more and more frequently exceed the storage limits of the project directories that force us to remove necessary files. We would like to ask for an increase the storage capacity of the project to 5000 GiB.