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Bringing simplicity and order to GPAW calculations.

View the Project on GitHub lrgresearch/gpaw-tools

Usage

When you download gpaw-tools from GitHub and extract it to a folder you will have a folder structure as:

gpaw-tools/
└── benchmarks/
│   └── simple_benchmark_2021.py
├── examples/
├── optimizations/
│   ├── ciftoase.py
│   ├── optimize_cutoff.py
│   ├── optimize_kpoints.py
│   └── optimize_latticeparam.py
├── quick_optimization/
|   └── quickoptimize.py
├── gui_files/
└── gpawsolve.py
└── gg.py
└── config.py

gpawsolve.py

This is the main script for easy and ordered PW/LCAO Calculations with ASE/GPAW. It can run as a stand-alone script or as a command.

As a command:

Command line usage: gpawsolve.py -v -o -r -d -c <configfile.py> -h -i <inputfile.cif>

Argument list:

-i, --input      : Use input CIF file
-c, --config     : Use configuration file in the main directory for parameters (config.py) If you do not
                   use this argument, parameters will be taken from the related lines of gpawsolve.py
-o, --outdir     : Save everything to a output directory with naming /inputfile. 
                   If there is no input file given and Atoms object is used in gpawsolve.py file 
                   then the directory name will be /gpawsolve. If you change gpawsolve.py name to 
                   anyname.py then the directory name will be /anyname
-h --help        : Help
-d --drawfigures : Draws DOS and band structure figures at the end of calculation.
-r --restart     : Passing ground calculations and continue with the next required calculation.
-v --version     : Version information of running code and the latest stable code. Also gives download link.

You can put ASE Atoms object in to your config file and therefore can use it like an input file. As an example please note the example at: examples\Bulk-aluminum folder.

As a stand alone script

How to run?

Change <core_number> with core numbers/threads to use. For getting a maximum performance from your PC you can use total number of cores(or threads) - 1. or total RAM/2Gb as a <core_number>

Usage: For AMD CPUs or using Intel CPUs without hyperthreading: $ mpirun -np <core_number> gpawsolve.py <args>

For using all threads provided by Intel Hyperthreading technology $ mpirun --use-hwthread-cpus -np <core_number> gpawsolve.py <args>

Calculation selector

Method Strain_minimization Different XCs Spin polarized DOS DFT+U Band Electron Density Optical
PW Yes Yes Yes Yes Yes Yes Yes Yes
PW-G0W0 Yes Yes No No No Yes No No
EXX* Yes (with PBE) No No No No No No No
LCAO No No No Yes Yes Yes Yes No

*: Just some ground state energy calculations for PBE0 and HSE06.

gg.py

Basic DFT calculations can be done graphically with the script gg.py. This script is behaving as a GUI to run gpawsolve.py script. To execute the GUI, type simply: gg.py

quick_optimize/quickoptimize.py

Inter-atomic potentials are useful tool to perform a quick geometric optimization of the studied system before starting a precise DFT calculation. The quickoptimize.py script is written for geometric optimizations with inter-atomic potentials. The bulk configuration of atoms can be provided by the user in the script as an ASE Atoms object or given as an argument for the CIF file. A general potential is given for any calculation. However, user can provide the necessary OpenKIM potentialby changing the related line in the script.

Mainly, quickoptimize.py is not related to GPAW. However it is dependent to ASAP3/OpenKIM and Kimpy. Therefore, the user must install necessary libraries before using the script.

The script can be called as: from the command line in the script itself:

python quickoptimize.py                   (if the user wants to provide structure as ASE Atoms object)
python quickoptimize.py <inputfile.cif>   (if the user wants to provide structure as a CIF file

optimizations/ciftoase.py

For quickoptimize.py or other optimization scripts, user may need to give ASE Atoms object instead of using a CIF file. This script changes a CIF file information to ASE Atoms object. Because there is a problem in the read method of ASE.io, sometimes it can give a double number of atoms. If the user lives this kind of problem, there is a setting inside the script. User can run the script like:

python ciftoase.py <inputfile.cif>

Result will be printed to screen and will be saved as inputfile.py in the same folder.

optimizations/optimize_cutoff (and kpoints)(and latticeparam).py

Users must provide ASE Atoms object and simply insert the object inside these scripts. With the scripts, the user can do convergence tests for cut-off energy, k-points and can calculate the energy dependent lattice parameter values. These codes are mainly based on Prof. J. Kortus, R. Wirnata's Electr. Structure & Properties of Solids course notes and GPAW's tutorials. Scripts can easily called with MPI as:

gpaw -P <core_number> python optimize_cutoff.py
gpaw -P <core_number> python optimize_kpoints.py
gpaw -P <core_number> python optimize_latticeparam.py

benchmarks/

GPAW has many test scripts for many cases. However, new users may need something easy to run and compare. Some very easy single file test scripts will be listed here with some hardware benchmark information. Your timings are always welcomed.

examples/

There are some example calculations given with different usage scenarios in the code. Please send us more calculations to include.

Name Notes
Bulk-Al-noCIF Ground, DOS and Band calculations of Bulk Aluminum with PW. Positions are given with Atom object.
Cr2O-spin Spin-dependent electronic properties of CrO2
Graphene-LCAO Pristine graphene and graphene with defect with LCAO. Uses single config for two calculations.
MoS2-GW GW Aproximation calculation for MoS2
Si-2atoms-optical Two step calculation. First step ground, DOS and Band calculations. Second step for optical calculation. Structure is given with CIF file.