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Tech_New_ Stuff
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Добавлен 21 янв 2014
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Quantum Espresso Input Files Explained
Quantum Espresso Input Files Explained
In this video, I provide a detailed walkthrough of the essential components of a Quantum ESPRESSO input file, including the Control card, System card, Electron card, and so on.
General Structure of a Quantum ESPRESSO Input File
A typical Quantum ESPRESSO input file consists of several sections called cards. Below is a brief overview of the structure:
1. &CONTROL
Contains global parameters controlling the calculation.
Key parameters:
calculation: Specifies the type of calculation ('scf', 'relax', 'vc-relax', 'bands', etc.).
prefix: Name for the calculation to identify output files.
outdir: Directory where temporary files are stored.
pseudo_dir: Directory contai...
In this video, I provide a detailed walkthrough of the essential components of a Quantum ESPRESSO input file, including the Control card, System card, Electron card, and so on.
General Structure of a Quantum ESPRESSO Input File
A typical Quantum ESPRESSO input file consists of several sections called cards. Below is a brief overview of the structure:
1. &CONTROL
Contains global parameters controlling the calculation.
Key parameters:
calculation: Specifies the type of calculation ('scf', 'relax', 'vc-relax', 'bands', etc.).
prefix: Name for the calculation to identify output files.
outdir: Directory where temporary files are stored.
pseudo_dir: Directory contai...
Просмотров: 209
Видео
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Просмотров 317День назад
Quantum Espresso in Google Colab Step1: log in to your google account and go to google caolab create new notebook. Step2 : Go to quatum espresso official website and download the qe-version Save this tar file into files in google colab. Step3 : Installing Required Libraries !apt-get install -y libxc-dev libfftw3-dev libblas-dev liblapack-dev Step4 : Installing Quantum ESPRESSO !apt-get install ...
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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.
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.
Great video sir
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
Sir kindly make a detailed video on Adsorption
Sure , I will 👍
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.
Very informative sir
Thanks and welcome
Hello ser thank you for your explication, can you ser learn as how we can creat structure of materials by python ?
Yes, I’m planning to make a video on how to create a crystal structure in Python using ASE very soon. Stay tuned!
@sandeshgaikwad8849 thank ser so mutch it's very important
Sir can you make vdo on how to make.cif file of crystal structure??
Sure
Very informative for DFT study..
Thanks and welcome
ruclips.net/video/O0l4sDeUuQc/видео.htmlsi=gQfFEnzY13XIpFOo
Nice video sir
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Thank you sir for such a information
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Great explanation sir👌
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Amazing vedio
Informative sir
Nice explanation
Nice explanation..👌👌👍💐
Very informative sir..👌👌💐💐👍
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Informative video
Very Informative video Sir...
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Promo sm 😠
😂 ok sir
Please help me in to solve assignments in Python programming..
I am learning Python with this course only.. 👍
Great 👍
Gr8 My bro❤
is their any function to find the factorial of any number???
Useful and easy to understand Thank you Sir.
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Very nice information
Very informative for beginners like me..👌👌👍👍💐💐
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Learned Something new , Keep it up 👍
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Welcome Sir..💐💐👌👍
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