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THE PROJECT STARTS FROM https://github.com/abacusmodeling/abacus-develop,
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WHERE MORE INFORMATION CAN BE FOUND.
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ABACUS is an electronic structure package based on density functional theory(DFT), adopting either plane wave basis or numerical atomic orbitals.
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Please refer to our [GitHub repository](https://github.com/deepmodeling/abacus-develop) for more information and support.
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# Table of contents
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-[About ABACUS](#about-abacus)
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-[Features](#features)
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-[Download and install](#download-and-install)
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-[Quickstart guide](#quickstart-guide)
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-[Input files](#input-files)
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-[Examples](#examples)
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-[For developers](#for-developers)
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# About ABACUS
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ABACUS IS AN ELECTRONIC STRUCTURE PACKAGE BASED ON DENSITY FUNCTIONAL THEORY.
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ABACUS ADOPTS EITHER PLANE WAVE BASIS OR NUMERICAL ATOMIC ORBITALS.
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---
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# Features
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ABACUS provides the following features and functionalities:
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[back to top](#readme-top)
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# Download and install
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ABACUS can be downloaded from its [official website](http://abacus.ustc.edu.cn/) or our [github website](https://github.com/deepmodeling/abacus-develop.git).
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Please refer to the [installation guide](doc/install.md) for instruction on the structure of the package and how to install ABACUS.
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ABACUS can be downloaded from our [official website](http://abacus.ustc.edu.cn/) or [GitHub release page](https://github.com/deepmodeling/abacus-develop/releases) for stable versions. You can also get the developing version from our [GitHub repository](https://github.com/deepmodeling/abacus-develop).
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Please refer to the [installation guide](docs/install.md) for instruction on the structure of the package and how to install ABACUS.
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[back to top](#readme-top)
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# Quickstart guide
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## Input files
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The following files are the central input files for ABACUS. Before executing the program, please
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make sure these files are prepared and stored in the working directory.
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The following files are the central input files for ABACUS. Before executing the program, please make sure these files are prepared and stored in the working directory.
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- The INPUT file
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The file named INPUT contains the setting parameters used in the calculation, which informs the program “what to do and how to do it”. Most parameters are supplied with default values, but some important parameters must be explicitly set by the user. For a complete list of the input parameters, please consult this [instruction](doc/input-main.md).
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The file named INPUT contains the setting parameters used in the calculation, which informs the program “what to do and how to do it”. Most parameters are supplied with default values, but some important parameters must be explicitly set by the user. For a complete list of the input parameters, please consult this [instruction](docs/input-main.md).
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*Attention: Users cannot change the filename “INPUT” to other names.*
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- The structure file
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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 positions can be given either in direct or Cartesian coordinates. 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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Specifications of the STRU file can be found in this [short instruction](doc/input-stru.md).
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Specifications of the STRU file can be found in this [short instruction](docs/input-stru.md).
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- The k-point file
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The default name is KPT. It contains the information of the k-grid setting for the Brillouin zone sampling.
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Specification of the k-point file can be found in this [short instruction](doc/input-kpt.md).
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Specification of the k-point file can be found in this [short instruction](docs/input-kpt.md).
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- The pseudopotential files
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Norm-conserving pseudopotentials are used in ABACUS, in the UPF file format.The filename of each element’s pseudopotential needs to be specified in the `STRU` file, if the the pseudopotential files are already present in the working directory. However, in case that the pseudopotential files are stored in some other directories, then a full path to access the pseudopotential files have to be specified in the `STRU` file.
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More information on pseudopotentials is given [here](doc/features.md#pseudopotentials).
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More information on pseudopotentials is given [here](docs/features.md#pseudopotentials).
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- The numerical orbital files
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When performing calculations with numerical atomic orbital basis, it is necessary to prepare a numerical orbital file for each element in the system. Generally, the numerical orbital file should be prepared by the user, which will be described later. The filename for each element’s numerical orbital basis needs to be specified in the `STRU` file. However, in case that the numerical orbital files are stored in a location different from the working directory, then a full path to access the orbital files have to be specified in the `STRU` file.
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ABACUS provides numerical atomic basis sets of different accuracy levels for most elements commonly used. Users can download these basis sets from the [website](http://abacus.ustc.edu.cn/pseudo.html). Moreover, users can generate numerical atomic orbitals by themselves, and the procedure is provided in this [short introduction](doc/generate-basis.md).
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ABACUS provides numerical atomic basis sets of different accuracy levels for most elements commonly used. Users can download these basis sets from the [website](http://abacus.ustc.edu.cn/pseudo.html). Moreover, users can generate numerical atomic orbitals by themselves, and the procedure is provided in this [short introduction](docs/generate-basis.md).
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[back to top](#readme-top)
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## Output files
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When the calculation finishes, the program will create an output directory (default: OUT.ABACUS/),
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into which the following output files will be generated:
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1.`INPUT`: contains all input parameters, user’s input and default.
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2.`istate.info`: information of energy eigenvalues.
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3.`running_${calculation}.log`: contains the running details. Information on the variable calculation is found in the [list of keywords](doc/input-main.md#calculation). For example, if we are doing a SCF calculation, the log files will be named running_scf.log.
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3.`running_${calculation}.log`: contains the running details. Information on the variable calculation is found in the [list of keywords](docs/input-main.md#calculation). For example, if we are doing a SCF calculation, the log files will be named running_scf.log.
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4.`STRU_READIN_ADJUST.cif`: structure file in the cif formatter.
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5.`warning.log`: errors and warning messages.
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6. directories containing element information. For example, Si/:
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# Features
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Users can refer to this [page](doc/features.md) for several features of the ABACUS code:
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Users can refer to this [page](docs/features.md) for several features of the ABACUS code:
We also provide many examples in the directories examples/ and tests/.
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Note that the examples there are intended as references, and the results are not converged with regard to basis set or k point sampling.
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In the directory tests/, each sub-directory contains a separate test example. An introduction of the examples in tests/ directory can be found [here](tests/README.md). In each subdirectory, you may also find a file named jd which contains a short job description, and for some cases you may also find a README file containing more details about the run. Also, reference output is provided in the file result.ref.
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In the directory tests/, each sub-directory contains a separate test example. An introduction of the examples in tests/ directory can be found [here](tests/README.md). In each subdirectory, you may also find a file named jd which contains a short job description, and for some cases you may also find a README file containing more details about the run. Also, reference output is provided in the file `result.ref`.
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[back to top](#readme-top)
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# For developers
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We also provide some [information](doc/developers.md) for developers.
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-[Raising issues on GitHub](doc/developers.md#raising-issues-on-github)
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-[Modularization and module tests](doc/developers.md#modularization-and-module-tests)
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-[Contributing to ABACUS](doc/developers.md#contributing-to-abacus)
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For the input k-point (KPT) file, the file should either contain the k-point coordinates and weights or the mesh size for creating the k-point gird. Both options are allowed in ABACUS.
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More information on k-points is provided in this [instruction](#doc/input-kpt.md)
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More information on k-points is provided in this [instruction](#docs/input-kpt.md)
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