Fig. 7: EOS for Si, Al, and GeTe.
From: Common workflows for computing material properties using different quantum engines
Results obtained with the code-agnostic EquationOfStateWorkflow. For each code, the energy is shifted to set the minimum energy to zero. The EOS has been computed with all codes discussed in this work, except ORCA and Gaussian, which are mainly specialized for non-periodic systems. In addition, for GeTe, results are missing for BigDFT, CP2K, FLEUR, and NWChem (see Supplementary Table 2 for more details). The label QE stands for Quantum ESPRESSO.
