RESPACK: An ab initio tool for derivation of effective low-energy model of material

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.RESPACK是一款用于计算材料相互作用参数的第一性原理计算软件，可计算最大局域化瓦尼尔函数（maximally localized Wannier functions）、基于随机相近似（random phase approximation）的响应函数及相关光学性质，以及与频率相关的电子相互作用参数。RESPACK的输入数据来源于采用模守恒赝势（norm-conserving pseudopotentials）与平面波基组的能带计算代码。针对xTAPP与Quantum ESPRESSO，已开发可将能带结构计算结果转换为RESPACK输入文件的自动生成脚本。RESPACK的计算条件指定输入文件设计追求简洁性，采用Fortran命名列表格式。RESPACK支持基于OpenMP与MPI的混合并行计算，可处理计算胞内包含数百个原子的大规模体系。