Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the distortion is only a slight perturbation (e.g., Jahn-Teller like distortions). Here we introduce a flexible and generalizable parametric relaxation scheme and implement it in the all-electron code FHI-aims. This approach utilizes parametric constraints to maintain symmetry at any level. After demonstrating the method’s ability to relax metastable structures, we highlight its adaptability and performance over a test set of 359 materials, across 13 lattice prototypes. Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude. The flexibility of these constraints enables a significant acceleration of high-throughput searches for novel materials for numerous applications.

通过利用对称性减少参数空间极大地加快了速度并提高了电子结构计算的质量。不幸的是，许多传统方法在破坏全局晶体对称性时会失败，即使失真只是轻微的扰动（例如，像Jahn-Teller一样的失真）。在这里，我们介绍一种灵活且可概括的参数松弛方案，并在全电子代码FHI-aims中实现。这种方法利用参数约束在任何级别上保持对称。在展示了该方法松弛亚稳结构的能力之后，我们将重点介绍其在13种晶格原型的359种材料的测试集上的适应性和性能。最后，我们展示了这些约束如何将松弛局部晶格畸变所需的步骤数量减少一个数量级。