Lab 3.2 : Generate input SCF file for Quantum Espresso using Online Tool and Structure Visualizer.
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- Опубликовано: 7 фев 2025
- I have tried to make video in a way that ordinary people who are not familiar with Quantum Espresso can understand in common language, I am sorry if there is any error in this video, in this video I have given general information about "How to write input SCF file for Quantum Espresso using Windows (Beginner Level)(Graphite)".
Link for input Generator
www.materialsc...
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Hi Sir, I am new learner of DFT and QE. Your videos really help me to start this project. Thanks and Regards.
You are most welcome
How did you learn from scratches?
Dear Sir, You have explained two methods to create input file. One is manual and other being online tool. According to you which one is better and why ? Thank you so much for your nice video and presentation of video is also really good
each method has its own benefit, if you dont have enough time to choose proper PPs and K-points or you have good computer facility than go for automatic, otherwise go for manual method to choose or change parameter per your requirements.
Thank you sir. I have a doubt regarding SCF, relax and vc-relax. Is it necessary to run all the calculation or i can go with only vc-relax since this will relax both atom position as well as cell volume as you said. once our vc-relax or scf calculation is over while preparing input file for bands calculation, can i change i brav values ?
then whole thing will be changed.
Thank you sir
Hello Sir,
I have been trying to use the manual method following your steps but for Oxygen. However, when I run the program it gives me an error saying "atomic position info missing" even though I have taken the values from materialsproject website. Do we have to change the K point values to solve this or how?
Sir How we choose number of atom per unit cell and atomic spices
sir how to compile pw with pwscf. i am doing same thing according to your video but i got error. pw is not recognized as an internal or external command. please help me
Sir can u explain in details about the output file
Sir, is it possible to generate input file for vdw heterostructures similarly... Can u do a tutorial on how to write input file for vdw heterostructures or heterojunction?
yes you can.
Hi Hiren,
I am going nuts trying to define a honeycomb structure using input file. Because, I put the coordinates but it didn't make honeycomb lattice..
Can you please help me on preparing the input file for honeycomb lattice.?
In short time I am going to upload video related this topic. please wait until the moment or you can use vesta software. which is open source.
@@HIRENP Ok Thanks Hiren..
hi sir how to make fe doped zns input file
Sir, do the same things as you do, but i have a crash .
It says :
task # 0
from diag_bands : error # 1
too many bands, or too few plane waves
Does someone know how to fix it ?
did u use same file or different?
Sir all is excellent but please do this in Linux.