/*******************************************************************************/ / Examples of ABACUS /*******************************************************************************/ These examples show how to use ABACUS to run various types of calculations and how to use the interfaces between ABACUS and external software packages. ## Example Categories The examples are organized into several categories based on their functionality: - **01_bravais_lattice**: Examples of different Bravais lattice structures - **02_geometry_optimization**: Geometry optimization calculations - **03_scf**: Self-consistent field calculations - **04_noncollinear**: Noncollinear spin calculations - **05_soc**: Spin-orbit coupling calculations - **06_smearing**: Different smearing methods for metallic systems - **07_charge_mixing**: Different charge mixing methods - **12_band**: Band structure calculations - **13_dos**: Density of states calculations - **20_hybrid**: Hybrid functional calculations - **21_deepks**: DeePKS (deep learning based density functional theory) calculations - **22_rt-tddft**: Real-time time-dependent DFT calculations - **23_sdft**: Stochastic DFT calculations - **24_lr-tddft**: Linear response time-dependent DFT calculations - **25_vdw**: van der Waals correction calculations - **26_berryphase**: Berry phase calculations for polarization - **27_imp_sol**: Implicit solvation model calculations - **28_efield**: External electric field calculations - **29_dipole_corr**: Dipole correction calculations - **30_elec_pot**: Electrostatic potential calculations - **31_comp_charge**: Compensating charge calculations - **32_bsse**: Basis set superposition error correction - **33_pexsi**: PEXSI solver calculations for large systems - **34_gpu**: GPU-accelerated calculations ## Directory Structure Each example directory typically contains: - `INPUT`: Input file with calculation parameters - `KPT`: k-point sampling file - `STRU`: Crystal structure file - `run.sh`: Script to run the specific example - `runall.sh`: Script to run all examples in the directory (required for `dflow_run.py`) - `SETENV`: Environment configuration file with ABACUS executable path and parallelization settings ## How to Run Examples ### Running a Single Example 1. Navigate to the example directory: ```bash cd examples/01_bravais_lattice/01_fcc_Si ``` 2. Check and modify the `SETENV` file if necessary to set the ABACUS executable path and parallelization settings: ```bash # Example SETENV file export ABACUS_PATH=/path/to/abacus/executable export ABACUS_NPROCS=4 export ABACUS_THREADS=1 ``` 3. Run the example: ```bash bash run.sh ``` ### Running Examples with dflow_run.py The `dflow_run.py` script is provided to run examples using the DFlow workflow management system: - `python3 dflow_run.py --find 1`: Find all directories where `runall.sh` has been prepared - `python3 dflow_run.py --run 1`: Submit DFlow jobs - `python3 dflow_run.py --post 1`: Check the status of jobs ## Input File Format ABACUS input files (`INPUT`) use a key-value format with parameters organized into sections. For detailed information about input parameters, please refer to the ABACUS user manual. ## Output Files After running an example, output files will be generated in the `OUT.ABACUS` directory, including: - `OSZICAR`: Energy and convergence information - `running_scf.log`: SCF calculation log - `forces.dat`: Atomic forces - `STRU_*`: Atomic positions (for MD calculations) - Other system-specific output files ## Tips for Using Examples - **Modify parameters**: Feel free to modify input parameters to explore different settings - **Check convergence**: For production calculations, always check convergence with respect to basis set, k-point sampling, and other parameters - **Use appropriate parallelization**: Adjust the number of processes and threads in `SETENV` based on your hardware - **Refer to documentation**: For detailed information about specific features, refer to the ABACUS user manual ## Troubleshooting - **Calculation not starting**: Check that ABACUS is properly installed and the `ABACUS_PATH` in `SETENV` is correct - **Convergence issues**: Try increasing the number of SCF iterations (`scf_nmax`) or adjusting the mixing parameter (`mixing_beta`) - **Memory errors**: Reduce the system size or adjust parallelization settings - **Output files not generated**: Check the log files for error messages ## References - **ABACUS User Manual**: For detailed information about ABACUS features and input parameters - **ABACUS GitHub Repository**: [https://github.com/deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop) - **DPFlow Documentation**: For information about using the DFlow workflow system
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