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
