README.rst
1.. image:: https://badge.fury.io/py/gpaw.svg
2 :target: https://pypi.org/project/gpaw/
3
4Coverage_
5
6GPAW
7====
8
9GPAW is a density-functional theory (DFT) Python_ code based on the
10projector-augmented wave (PAW) method and the atomic simulation environment
11(ASE_). It uses plane-waves, atom-centered basis-functions or real-space
12uniform grids combined with multigrid methods.
13
14Webpage: http://wiki.fysik.dtu.dk/gpaw
15
16
17Requirements
18------------
19
20* Python_ 3.6 or later
21* ASE_ (atomic simulation environment)
22* NumPy_ (base N-dimensional array package)
23* SciPy_ (library for scientific computing)
24* LibXC
25* BLAS
26
27Optional (highly recommended):
28
29* MPI
30* ScaLAPACK
31
32
33Installation
34------------
35
36Do this::
37
38 $ python3 -m pip install gpaw
39
40and make sure you have ``~/.local/bin`` in your $PATH.
41
42For more details, please see:
43
44 https://wiki.fysik.dtu.dk/gpaw/install.html
45
46
47Test your installation
48----------------------
49
50You can do a test calculation with::
51
52 $ gpaw test
53
54
55Contact
56-------
57
58* Mailing list: gpaw-users_
59* Chat: #gpaw on Matrix_.
60* Bug reports and development: gitlab-issues_
61
62Please send us bug-reports, patches, code, ideas and questions.
63
64
65Example
66-------
67
68Geometry optimization of hydrogen molecule:
69
70>>> from ase import Atoms
71>>> from ase.optimize import BFGS
72>>> from ase.io import write
73>>> from gpaw import GPAW, PW
74>>> h2 = Atoms('H2',
75... positions=[[0, 0, 0],
76... [0, 0, 0.7]])
77>>> h2.center(vacuum=2.5)
78>>> h2.calc = GPAW(xc='PBE',
79... mode=PW(300),
80... txt='h2.txt')
81>>> opt = BFGS(h2, trajectory='h2.traj')
82>>> opt.run(fmax=0.02)
83BFGS: 0 09:08:09 -6.566505 2.2970
84BFGS: 1 09:08:11 -6.629859 0.1871
85BFGS: 2 09:08:12 -6.630410 0.0350
86BFGS: 3 09:08:13 -6.630429 0.0003
87>>> write('H2.xyz', h2)
88>>> h2.get_potential_energy() # ASE's units are eV and Å
89-6.6304292169392784
90
91
92Getting started
93---------------
94
95Once you have familiarized yourself with ASE_ and NumPy_, you should take a
96look at the GPAW exercises_ and tutorials_.
97
98
99.. _Python: http://www.python.org/
100.. _ASE: http://wiki.fysik.dtu.dk/ase
101.. _NumPy: http://docs.scipy.org/doc/numpy/reference/
102.. _SciPy: http://docs.scipy.org/doc/scipy/reference/
103.. _gpaw-users: https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
104.. _Matrix: https://matrix.io/#/#gpaw:matrix.org
105.. _gitlab-issues: https://gitlab.com/gpaw/gpaw/issues
106.. _exercises: https://wiki.fysik.dtu.dk/gpaw/exercises/exercises.html
107.. _tutorials: https://wiki.fysik.dtu.dk/gpaw/tutorials/tutorials.html
108.. _Coverage: https://wiki.fysik.dtu.dk/gpaw/htmlcov/index.html
109
