Application of full-potential LSMS method in high entropy alloys*

The ability to treat large number of atoms from first principles is highly desired for the investigation of alloy systems. Here we demonstrate our latest implementation of the full potential LSMS method (FP-LSMS) that can accurately calculate systems with thousands of atoms. The acceleration is achieved by a parallelization of the FFT part of the Poisson solver for the electrostatic potential. We employed the code to investigate the elastic properties of high entropy alloys, which are a class of interesting new structural materials. Moreover, to demonstrate the power of the FP scheme, we used FP-LSMS to calculate the Hellman-Feynman forces.