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StructureAnalysis

Program to Calculate Structural Properties of Amorphous Materials.

This program calculates structural properties of amorphous silicon by reading a configuration of amorphous silicon model as XYZ file and calculates Pair-Correlation Function (PCF) Structure Factor (S(k)), Bond-Angle Distribution (BAD), and generate Coordination Number (CN) and Nearest Neighor Map (NMAP)

  • DIL LIMBU, USM

  • APRIL 2018

  • TO COMPILE:: Use Makefile provided in /src dir

  • USAGE:: ./structure.x INPUT.XYZ

  • OUTPUTS::

  •       gr.dat   <- Pair Correlation Function

  •       Sk.dat   <- Structure Factor

  •       bad.dat  <- Bond Angle Distribution

  •       Cn.dat   <- Coordination Number

  •       nmap.dat <- List of ALL Nearest Neighbors
  • PLOT::
  •  RUN Python script to generate plots