Fig. 8: EOS and total magnetization for BCC Fe.
From: Common workflows for computing material properties using different quantum engines
Results obtained with the code-agnostic EquationOfStateWorkflow. The left panel reports the EOS obtained with a ferromagnetic initialization of the atomic moments. The corresponding total magnetization is reported for each volume in the central panel. The right panel reports the EOS obtained with an anti-ferromagnetic initialization of the atomic moments. The label QE stands for Quantum ESPRESSO. Results are missing for BigDFT, CP2K, Gaussian, NWChem, and ORCA (see Supplementary Table 2 for more details).
