How to Perform AIMD Calculation in VASP and Analysis with VASPKIT and VMD-Part 1 and 2

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Greetings, esteemed colleagues! We are delighted to offer a heartfelt welcome to each one of you. Within this video presentation, we are eager to present a comprehensive guide that will lead you through the process of conducting AIMD Calculations in VASP and subsequent analysis using VASPKIT and VMD. We kindly request your support through subscribing, expressing your appreciation with likes, sharing the content, and participating in discussions by sharing your valuable insights in the comments section. Your contributions are of immense significance to us, and we wholeheartedly appreciate your enthusiastic engagement.
With warm regards,
SB
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12 сен 2024

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Комментарии : 22

@yisehakg5039 5 месяцев назад

Thank you for uploading a nice tutorial video. "Glory to His name"😁😁

@karthigamanivannan7922 11 месяцев назад

Thank you sir, this video was very helpful 🙏

@juanmoreno7894 8 месяцев назад

Muchas gracias por el video. Althoug, I have a question. Will the calculation work employing ISIF=1? Regards from Mexico

@ronaldwan5629 10 месяцев назад

Thank you for your excellent teaching. May I ask that if you can teach us how to use AIMD calcution in VASP to find out the free energy and apply the pressure in the calculations.

@ronaldwan5629 10 месяцев назад

it will be great helpful to let us understand more AIMD calculations

@AbhishekPMT 11 месяцев назад

Sir, in the research paper it was given - "at 300 K for 3 ps with a time step of 3 fs". What does this mean? In this case, will we take NSW = 3000 and POTIM = 3?

@dbinfotech 11 месяцев назад

1ps = 1000fs NSW = 5000 # maxcycle of opt (5000 = 10 ps with POTIM = 2) NSW = 5000 # maxcycle of opt (5000 = 5 ps with POTIM = 1) NSW = 3000 # maxcycle of opt (3000 = 6 ps with POTIM = 2) NSW = 3000 # maxcycle of opt (3000 = 3 ps with POTIM = 1) NSW = 3000 # maxcycle of opt (3000 = 9 ps with POTIM = 3)

@AbhishekPMT 11 месяцев назад

@@dbinfotech Thank You

@sabakhan5779 4 месяца назад

If the walltime finishes, and the steps (6000 or so) are not finished yet, how can we continue the calculation? Like which files do we have to copy?

@dbinfotech 4 месяца назад

Better to use Long queue (120h) the dynamics complete with in two days. If you want to continue, keep XDATCAR, then make CONTCAR to POSCAR and Change steps in INCAR ( if 10000-6000= 4000) 4000, do dynamic calculations. Then merge two XDATCAR files and do analysis.