Very well Explained.. Communicate in Marathi Language also, so it will be very helpful to students...👍
@sandeshgaikwad88497 күн бұрын
Yes, sir... Definitely, I will....
@SifaBagwan-j5e7 күн бұрын
Thank you sir..😊
@shwetagaikwad41947 күн бұрын
Great 🎉
@حنان.202519 күн бұрын
Hi, thank you for the video, but how can you save the code qe in Google colab???
@sandeshgaikwad884918 күн бұрын
You can save the Quantum ESPRESSO (QE) code or input files on Google Drive. This is an automatic process if you sync Colab with your Drive. However, since Google Colab sessions are temporary, you'll need to reinstall Quantum ESPRESSO each time you start a new session.
@abhanan333722 күн бұрын
Thank you for your video. But the !apt-get install quantum espresso is not working for me. You have 49 nit upraged i think you shoud coorect that. in my case i have tried with many comande and normaly you shoud update the qe directory and then extract it to compile the executable file.
@sandeshgaikwad884919 күн бұрын
Thank you for your concern! I'll look into it.
@shrikantyadav9142Ай бұрын
Very informative..
@altafhusain6535Ай бұрын
Sir, How can we select pseudopotentials and other parameters (e.g., conv_thr, electron_mix, etc.) based on our atomic system, research requirements, and computational cost? Please suggest books or other resources to help me create a valid input file that balances reliability and efficiency.
@sandeshgaikwad8849Ай бұрын
Pseudopotentials are chosen based on the material you are studying. There is no strict or universal rule for selecting them. However, it’s essential to ensure compatibility with the functional (e.g., PBE, LDA) used in your calculations. For convergence thresholds, a commonly used value is or tighter, depending on the accuracy requirements of your study. I suggest visiting the Quantum ESPRESSO (QE) website and referring to the documentation. It provides detailed explanations of each input card and parameter, which will help you create a well-balanced input file.
@pradnyapawar7650Ай бұрын
Great video sir
@altafhusain6535Ай бұрын
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
@sandeshgaikwad8849Ай бұрын
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)
@altafhusain6535Ай бұрын
@sandeshgaikwad8849 thanks you sir. Could you please review and correct my input file?
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?
@sandeshgaikwad8849Ай бұрын
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 [email protected], and I will try my best to assist you.
@rajeshreekalalАй бұрын
Very informative sir
@sandeshgaikwad8849Ай бұрын
Thanks and welcome
@hamzaze8624Ай бұрын
Hello ser thank you for your explication, can you ser learn as how we can creat structure of materials by python ?
@sandeshgaikwad8849Ай бұрын
Yes, I’m planning to make a video on how to create a crystal structure in Python using ASE very soon. Stay tuned!
@hamzaze8624Ай бұрын
@sandeshgaikwad8849 thank ser so mutch it's very important
@shwetagaikwad4194Ай бұрын
Sir can you make vdo on how to make.cif file of crystal structure??