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.
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.
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?
Thank you for uploading a nice tutorial video. "Glory to His name"😁😁
very effective for beginners, Allah bless you
Thank you ☺️
Thank you sir, this video was very helpful 🙏
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.
it will be great helpful to let us understand more AIMD calculations
Muchas gracias por el video. Althoug, I have a question. Will the calculation work employing ISIF=1?
Regards from Mexico
Can you explain to us how to use self-learning in VASP
Sir can you also explain how to plot data for energy vs time graphs
Of AIMD calculations
Tomorrow I will publish the video, thank you
@@dbinfotechthank you I have learnt many things from your videos
Thank you for your comment, iam very happy to know that you learned from my videos.
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?
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.
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?
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)
@@dbinfotech Thank You
How can I calculate the ionic conductivity and diffusion coefficients from VASP AIMD calculations?
I will check and make video on this topic. Thank you
Do AIMD calculations in Quantum Expresso.
yes you can
And one more thing how to plot Gibbs free energy graph in origin
I will make video on this, thank you