Can you show how to do an adsorption calculation for 3 layers of CaCO3 with (2x2) supercell slab on the (1 0 4) surface? And also how to determine transition states by neb calculation in this platform?
Yes, I will help, but I am uploading videos step-by-step for learning purposes, so it may take some time. If you are in urgent need, feel free to contact me at sandeshgaikwad5191@gmail.com, and I will try my best to assist you.
Sir, my system (Core i7, 4th generation, 12 GB RAM) using the mpirun -np 4 command cannot complete a vc-relax calculation for an 8-atom strained system within 30 hours. What can I do to resolve this issue? Please Sir
There might be many reasons 1. Tight convergence criteria (keep it reasonable) 2. High density of k grid 3. Wrong choice of pseudopotentials. (Verfy from literature)
Very informative for DFT study..
Thanks and welcome
Very informative sir
Thanks and welcome
Can you show how to do an adsorption calculation for 3 layers of CaCO3 with (2x2) supercell slab on the (1 0 4) surface? And also how to determine transition states by neb calculation in this platform?
Yes, I will help, but I am uploading videos step-by-step for learning purposes, so it may take some time. If you are in urgent need, feel free to contact me at sandeshgaikwad5191@gmail.com, and I will try my best to assist you.
Sir kindly make a detailed video on Adsorption
Sure , I will 👍
Sir can you make vdo on how to make.cif file of crystal structure??
Sure
ruclips.net/video/O0l4sDeUuQc/видео.htmlsi=gQfFEnzY13XIpFOo
Sir, my system (Core i7, 4th generation, 12 GB RAM) using the mpirun -np 4 command cannot complete a vc-relax calculation for an 8-atom strained system within 30 hours. What can I do to resolve this issue? Please Sir
There might be many reasons 1. Tight convergence criteria (keep it reasonable) 2. High density of k grid 3. Wrong choice of pseudopotentials. (Verfy from literature)
@sandeshgaikwad8849 thanks you sir. Could you please review and correct my input file?
I will try
My email id sandeshgaikwad5193@gmail.com