Data and code of Sr3PI3
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/8210987
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资源简介：
Procedure for using data and code:
1.use quantum espresso software in linux operating system for running all the code.
2.Make a psedo file with the pseudopotential of Sr, P, and I.
2.Run the scf file by using the command: pw.xSr3PI3.scf.out
3.Run the nscf file by using the command: pw.xSr3PI3.nscf.out
4.Run the bands file by using the command: bands.xSr3PI3.bands.out and using plotband.x plot the bands fig in xmgrace.
5.Run the pdos file by using the command: projwfc.xSr3PI3.pdos.out
6.Run the eps file by using the command: epsilon.xSr3PI3.eps.out
7.Run the jdos file by using the command: epsilon.xSr3PI3.jdos.out
创建时间：
2023-08-03
