STRUCTURE RELAXATION CALCULATION IN QUANTUM ESPRESSO_PRACTICAL DFT _LESSON_5 скачать в хорошем качестве

STRUCTURE RELAXATION CALCULATION IN QUANTUM ESPRESSO_PRACTICAL DFT _LESSON_5

link to download the input file : https://drive.google.com/file/d/1OviF... In this tutorial, you’ll learn to perform structure relaxation in Quantum ESPRESSO and visualize results using XCrySDen and VESTA. Key questions covered: • **Theory**: Why relax structures? Atomic vs. cell relaxation differences. • **Setup**: Configuring `pw.x` inputs, convergence parameters, pseudopotentials. • **Execution**: Running jobs & monitoring convergence. • **Processing**: Extracting final structures from output files. • **XCrySDen**: Visualizing relaxation paths & animations. • **VESTA**: Creating 3D models, comparing structures, charge density plots. • **Troubleshooting**: Fixing errors, validating results. Prerequisites: Basic QE knowledge. Files/code: [GitHub Link]. Timestamps: 0:00 Intro, 2:15 QE Setup, 8:30 Running Relaxation, 12:40 XCrySDen, 18:10 VESTA, 24:00 Troubleshooting. #QuantumESPRESSO #DFT #StructureRelaxation #XCrySDen #VESTA #MaterialsScience #ComputationalChemistry #FirstPrinciples #vcRelax #SimulationTutorial #VisualizationTools