- Complete dynamics quickstart add analysis how to#
- Complete dynamics quickstart add analysis install#
Specification of the k-point file can be found in this short instruction. It contains the information of the k-grid setting for the Brillouin zone sampling. Specifications of the STRU file can be found in this short instruction. Moreover, the name (and location of the pseudopotential and numerical orbital files, see below) need to be specified in the STRU file.
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The positions can be given either in direct or Cartesian coordinates. The STRU file contains the structural information about the system, e.g., lattice constant, lattice vectors, and positions of the atoms within a unit cell. The default name for structure file is STRU.The name can however be changed to a different name by explicitly specifying the name in the INPUT file. For a complete list of the input parameters, please consult this instruction.Īttention: Users cannot change the filename “INPUT” to other names. Most parameters are supplied with default values, but some important parameters must be explicitly set by the user.
Complete dynamics quickstart add analysis how to#
The file named INPUT contains the setting parameters used in the calculation, which informs the program “what to do and how to do it”. Make sure these files are prepared and stored in the working directory. The following files are the central input files for ABACUS.
Complete dynamics quickstart add analysis install#
Please refer to the installation guide for instruction on the structure of the package and how to install ABACUS.
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Ground-state total energy calculations using Kohn-Sham (KS) density functional theory.Table of contentsĪBACUS IS AN ELECTRONIC STRUCTURE PACKAGE BASED ON DENSITY FUNCTIONAL THEORY.ĪBACUS ADOPTS EITHER PLANE WAVE BASIS OR NUMERICAL ATOMIC ORBITALS.ĪBACUS provides the following features and functionalities: