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