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资源简介：
JVASP-DFT input/output files
应用场景：
创建时间：
2020-06-27
相关数据集
Nearly_Incommensurate_Overlayer_Systems_Vib_Properties
The vibrational and structural properties of Ag and Au overlayers on Cu(001) and Ni(001) surfaces are compared. Sample raw data and calculated phonon density of states obtained from MD simulations usi
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Description of the input and output files of the OHM server.
The zipped dataset contains the structural description of the input files as well as all data output of the OHM server for the 9 analyzed structures. The content of individual directories and files of
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Bonding of gold nanoclusters on graphene with and without point defects
Theoretical data set for the Nanomaterials paper "Bonding of gold nanoclusters on graphene with and without point defects". Data structure and formats are described in the README.docx file.
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Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics
Abstract The package fhi96md is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first
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