GPAW
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses plane-waves, atom-centered basis-functions or real-space uniform grids combined with multigrid methods.
Webpage: https://gpaw.readthedocs.io/
Requirements
Optional (highly recommended for increased performance):
See Release notes for version requirements.
Installation
Create a virtual environment, activate it, install:
$ python3 -m venv venv $ source venv/bin/activate $ python3 -m pip install gpaw
For more details, please see:
Test your installation
You can do a test calculation with:
$ gpaw test
Contact
Mailing list: gpaw-users
Chat: #gpaw on Matrix.
Bug reports and development: gitlab-issues
Please send us bug-reports, patches, code, ideas and questions.
Example
Geometry optimization of hydrogen molecule:
>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.io import write
>>> from gpaw import GPAW, PW
>>> h2 = Atoms('H2',
... positions=[[0, 0, 0],
... [0, 0, 0.7]])
>>> h2.center(vacuum=2.5)
>>> h2.calc = GPAW(xc='PBE',
... mode=PW(300),
... txt='h2.txt')
>>> opt = BFGS(h2, trajectory='h2.traj')
>>> opt.run(fmax=0.02)
BFGS: 0 09:08:09 -6.566505 2.2970
BFGS: 1 09:08:11 -6.629859 0.1871
BFGS: 2 09:08:12 -6.630410 0.0350
BFGS: 3 09:08:13 -6.630429 0.0003
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy() # ASE's units are eV and Å
-6.6304292169392784
Getting started
Once you have familiarized yourself with ASE and NumPy, you should take a look at the GPAW exercises and tutorials.
Release files for gpaw 26.7.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| gpaw-26.7.0.tar.gz | 2.7 MB | Details |
Release files / gpaw-26.7.0.tar.gz
| Download URL | gpaw-26.7.0.tar.gz |
|---|---|
| Size | 2.7 MB |
| Tags | Source |
|
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