Data and code of Sr3AsX3
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/10429250
下载链接
链接失效反馈官方服务：
资源简介：
Procedure for using data and code:
1. Using quantum espresso software in linux operating system for running all the code.
2. Make psedo files with the pseudopotential of Sr,As, F, Cl, and Br.
2. Run the scf file by using the command: pw.x< Sr3AsF3.scf.in> Sr3AsF3.scf.out, pw.x< Sr3AsCl3.scf.in> Sr3AsCl3.scf.out, and pw.x< Sr3AsBr3.scf.in> Sr3AsCl3.scf.out.
3. Run the nscf file by using the command: pw.x< Sr3AsF3.nscf.in> Sr3AsF3.nscf.out, pw.x< Sr3AsCl3.nscf.in> Sr3AsCl3.nscf.out, and pw.x< Sr3AsBr3.nscf.in> Sr3AsCl3.nscf.out.
4. Run the bands file by using the command: bands.x< Sr3AsF3.bands.in> Sr3AsF3.bands.out, bands.x< Sr3AsCl3.bands.in> Sr3AsCl3.bands.out, and bands.x< Sr3AsBr3.bands.in> Sr3AsBr3.bands.out. Then using plotband.x, plot the bands fig in xmgrace.
5. Run the pdos file by using the command: projwfc.x< Sr3AsF3.pdos.in> Sr3AsF3.pdos.out, projwfc.x< Sr3AsCl3.pdos.in> Sr3AsCl3.pdos.out, and projwfc.x< Sr3AsBr3.pdos.in> Sr3AsBr3.pdos.out.
6. Run the eps file by using the command: epsilon.x< Sr3AsF3.eps.in> Sr3AsF3.eps.out, epsilon.x< Sr3AsCl3.eps.in> Sr3AsCl3.eps.out, and epsilon.x< Sr3AsBr3.eps.in> Sr3AsBr3.eps.out.
7. Run the jdos file by using the command: epsilon.x< Sr3AsF3.jdos.in> Sr3AsF3.jdos.out, epsilon.x< Sr3AsCl3.jdos.in> Sr3AsCl3.jdos.out, and epsilon.x< Sr3AsBr3.jdos.in> Sr3AsBr3.jdos.out.
创建时间：
2023-12-24
