when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.
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when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.
mbmkeffat/T_extract_OSZICAR_AIMD_VASP
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when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.
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