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)
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DIL LIMBU, USM
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APRIL 2018
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TO COMPILE:: Use Makefile provided in /src dir
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USAGE:: ./structure.x INPUT.XYZ
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OUTPUTS::
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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::
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RUN Python script to generate plots
