Data and code of Sr3PI3
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Procedure for using data and code: 1.use quantum espresso software in linux operating system for running all the code.<br> 2.Make a psedo file with the pseudopotential of Sr, P, and I.<br> 2.Run the scf file by using the command: pw.x<Sr3PI3.scf.in>Sr3PI3.scf.out<br> 3.Run the nscf file by using the command: pw.x<Sr3PI3.nscf.in>Sr3PI3.nscf.out<br> 4.Run the bands file by using the command: bands.x<Sr3PI3.bands.in>Sr3PI3.bands.out and using plotband.x plot the bands fig in xmgrace.<br> 5.Run the pdos file by using the command: projwfc.x<Sr3PI3.pdos.in>Sr3PI3.pdos.out<br> 6.Run the eps file by using the command: epsilon.x<Sr3PI3.eps.in>Sr3PI3.eps.out<br> 7.Run the jdos file by using the command: epsilon.x<Sr3PI3.jdos.in>Sr3PI3.jdos.out
数据与代码使用流程：1. 在Linux操作系统中使用Quantum ESPRESSO软件运行全部代码。2. 基于Sr、P、I元素的赝势（pseudopotential）生成赝势文件。2. 使用如下命令运行自洽场（SCF，Self-Consistent Field）文件：pw.x < Sr3PI3.scf.in > Sr3PI3.scf.out。3. 使用如下命令运行非自洽场（NSCF，Non-Self-Consistent Field）文件：pw.x < Sr3PI3.nscf.in > Sr3PI3.nscf.out。4. 使用如下命令运行能带计算文件：bands.x < Sr3PI3.bands.in > Sr3PI3.bands.out，随后使用plotband.x工具结合xmgrace绘制能带图谱。5. 使用如下命令运行投影态密度（PDOS，Projected Density of States）文件：projwfc.x < Sr3PI3.pdos.in > Sr3PI3.pdos.out。6. 使用如下命令运行介电函数文件：epsilon.x < Sr3PI3.eps.in > Sr3PI3.eps.out。7. 使用如下命令运行联合态密度（JDOS，Joint Density of States）文件：epsilon.x < Sr3PI3.jdos.in > Sr3PI3.jdos.out
