EOS Data for Single Element Structures (Spin-Polarized) Using Quantum ESPRESSO

Equation of states (EOS) was calculated for single element structures of FCC, HCP, BCC, SC, Diamond (DIA), and Dimer (DIM) using Quantum Espresso (QE) v.6.8. PBE was used for exchange correlation. Smearing was set to 0.02 Ry with Gaussian, and spin polarization was included in the calculation. The default settings for other calculation conditions were optimal for calculating EOS. PSLibrary was mainly used as a pseudopotential. ONCV was used for halogens. For pseudopotentials that caused problems in the EOS calculation, pseudopotentials concerning SSSP and THEOS were reselected. Details of the pseudopotentials used can be found in PSlibrary_ONCV_GBRV_mix_PBE_v2.json. The cohesive energy was determined using the total_psenergy described in the pseudopotentials. For pseudopotentials without a description of total_psenergy, it was calculated by calculating isolated atoms. total_psenergy_correction is the difference from the experimental value. Minor adjustments were made to the structural configurations of BCC, HCP, and DIM to improve the reliability of energy–volume (E–V) calculations. Magnetic configurations—including ferromagnetic, antiferromagnetic, and antiferrimagnetic—were initialized appropriately, and spin-polarized calculations were performed to allow magnetic moments to converge naturally. For reference, elemental structures such as Fe (BCC) and Co (HCP) were compared with data from the Materials Project, and no significant discrepancies were observed in the computed properties.