分享一个 HTESP（高通量电子结构包）：用于高通量从头算的代码。
感谢论文的原作者！
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主要功能
Key functionalities:a. Retrieving and Formatting Input Files from Materials Project, AFLOW, and OQMD Databases for Quantum Espresso (QE) and VASP Calculations.b. Conducting Ground-State Calculations, including Structure Relaxation, Band Structure, and Density of States (DOS) Calculations, with Comprehensive Convergence Tests.c. Performing Electron-Phonon Calculations and Investigating Superconductivity Utilizing Isotropic Eliashberg Approximation, with Spectral Function (α^2F) Plotting, Phonon Dispersion Analysis (with or without Atomic Projections).d. Generating Input Files for Wannier90, EPW (Anisotropic Superconductivity), and WannierTools Calculations, with energies windows provided by users for wannierization.e. Conducting Phonon and Thermodynamic Calculations Using the Phonopy Package.f. Executing Ground-State Calculations to Construct Thermodynamic Phase Diagrams (Convex Hulls) with the Pymatgen Library.g. Performing Fermi Surface Calculations Utilizing the IFERMI Package.h. Computing Elastic Properties, Investigating Magnetic Ordering, and Other Related Analyses.
主要内容
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VASP案例
tutorial1: Generate submission file.tutorial2: Extract data from materials project in element modetutorial3: Extract data from materials project in chemsys modetutorial4: Extract data from OQMD databasetutorial5: Extract data from AFLOW databasetutorial6: Extract data in magnetic configurationtutorial7: Combine database from 3 databasetutorial8: Generate input files from .cif filestutorial9: Perform structure relaxationtutorial10: Perform convergence teststutorial11: Bandstructure and DOS calculationstutorial12: Preparing input files for different pressures or volumestutorial13: Generating input files with substitutionstutorial14: Computing elastic constantstutorial15: Thermodynamic phase stabilitytutorial16: Automated phonopy+VASP calculations to compute phonon bandstructuretutorial17: Equation of Statetutorial18: Wannier interpolated bandstructuretutorial19: Preparing input files for systems with non-zero net chargetutorial20: Create input files for different magnetic orderingtutorial21: 3D Fermi Surface using IFermi package.
QE案例
tutorial1: Generate submission file.tutorial2: Extract data from materials project in element modetutorial3: Extract data from materials project in chemsys modetutorial4: Extract data from OQMD databasetutorial5: Extract data from AFLOW databasetutorial6: Extract data in magnetic configurationtutorial7: Combine database from 3 databasetutorial8: Generate input files from .cif filestutorial9: Perform structure relaxationtutorial10: Perform convergence teststutorial11: Electron-phonon calculations and computing superconducting critical temperaturetutorial12: Bandstructure and DOS calculationstutorial13: Preparing input files for different pressures or volumestutorial14: Generating input files with substitutionstutorial15: Computing elastic constantstutorial16: Thermodynamic stabilitytutorial17: Automated phonopy+QE calculations to compute phonon bandstructuretutorial18: Equation of Statetutorial19: Wannier interpolated bandstructuretutorial20: Preparing input files for systems with non-zero net chargetutorial21: Create input files for different magnetic ordering
RequirementsCurrent package is tested only for Linux Distribution, with Python and Bash languages.Basic requirementsnumpy, scipy, pandas, matplotlibPymatgen: https://pymatgen.org/ASE: https://wiki.fysik.dtu.dk/ase/mp_api: https://next-gen.materialsproject.org/apiExtra packageslmfit: https://lmfit.github.io/lmfit-py/. conda install -c conda-forge lmfit. This is needed for SCDM fit to calculate initial projections for wannierization.IFERMI: https://fermisurfaces.github.io/IFermi/introduction.html#installation. Required for Fermi surface generation.bsym: https://bsym.readthedocs.io/en/latest/index.html. Required for substitutions of elements in crystal.Phonopy: https://phonopy.github.io/phonopy/Package structureParent folder: HTESPSub folders: docs (Documentation), examples, src, utility (various additional scripts)installation script: setup.pyLicense file: LICENSEReadme file: README.mdInside src, there is a "bash" folder that has bash scripts for running calculationsInstallation:Download softwaregit clone https://github.com/Neraaz/HTESP.git#Go to HTESP directory cd HTESPConda environmentMake sure the conda is available either via miniconda or anaconda installationconda create --name myenv python==3.9.12source activate myenvInstall requirementspip install -r requirements.txtAlso install phonopy in the conda environmentInstall HTESP packagepip install .check executablewhich mainprogramDo "mainprogram basicinfo" to begin.#Install phonopy to perform phonopy calculations#Alternatively, install in developer versionpython setup.py developLook for executable withwhich mainprogram.pyAfter installation,Provide path to ~/src/bash folder in ~/.bashrcexport PATH="path_to_HTESP/src/bash:$PATH"Provide path to src fileexport PYTHONPATH="path_to_HTESP/src:$PYTHONPATH"Note: To run the mainprogram command without encountering errors, ensure you copy the config.json file from the /utility/input_files/ directory to the working directory.ContributorsWritten and maintained byNiraj K. Nepal (nnepal@ameslab.gov, niraj.nepal@temple.edu)Postdoctoral Researcher, Ames National LaboratoryLin-Lin WangStaff Scientist, Ames National LaboratoryCiting HTESPTo support development activities, please cite the following paper and the papers referenced therein for calculations conducted.N. K. Nepal, P. C. Canfield, and L.-L. Wang, HTESP (high-throughput electronic structure package): a package for the high-throughput ab initio calculations, Computational Materials Science, 244, 113247 (2024)
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文章题目：
HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations
文章链接：
https://linkinghub.elsevier.com/retrieve/pii/S0927025624004683
https://github.com/Neraaz/HTESP
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