1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109
|
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: http://wiki.fysik.dtu.dk/gpaw
Requirements
------------
* Python_ 2.7, 3.4-
* ASE_ (atomic simulation environment)
* NumPy_ (base N-dimensional array package)
* SciPy_ (library for scientific computing)
* LibXC
* BLAS
* LAPACK
Optional:
* MPI
* ScaLAPACK
Installation
------------
Do this::
$ python setup.py install --user
and make sure you have ``~/.local/bin`` in your $PATH.
For more details, please see:
https://wiki.fysik.dtu.dk/gpaw/install.html
Testing
-------
Please run the tests::
$ gpaw test -j 4 # takes 1 hour!
and send us the output if there are failing tests.
Contact
-------
* Mailing list: gpaw-users_
* IRC_: #gpaw on freenode.net
* Bug reports and development: gitlab-issues_
* Old development mailing list (archive): gpaw-developers_
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.set_calculator(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_.
.. _Python: http://www.python.org/
.. _ASE: http://wiki.fysik.dtu.dk/ase
.. _NumPy: http://docs.scipy.org/doc/numpy/reference/
.. _SciPy: http://docs.scipy.org/doc/scipy/reference/
.. _Matplotlib: http://matplotlib.org/
.. _pygtk: http://www.pygtk.org/
.. _gpaw-users: https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
.. _gpaw-developers: https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-developers
.. _IRC: http://webchat.freenode.net/?randomnick=0&channels=gpaw
.. _gitlab-issues: https://gitlab.com/gpaw/gpaw/issues
.. _exercises: https://wiki.fysik.dtu.dk/gpaw/exercises/exercises.html
.. _tutorials: https://wiki.fysik.dtu.dk/gpaw/tutorials/tutorials.html
|