Frequently Asked Questions

General

Citation: How should I cite GPAW?

If you find GPAW useful in your research please cite the original reference:

J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen
Phys. Rev. B 71, 035109 (2005)

and the major GPAW review:

J. Enkovaara, C. Rostgaard, J. J. Mortensen et al.
J. Phys.: Condens. Matter 22, 253202 (2010)

together with ASE citation (see How should I cite ASE?).

If you use the Time-propagation TDDFT or Linear response TDDFT, please cite also:

M. Walter, H. Häkkinen, L. Lehtovaara, M. Puska, J. Enkovaara, C. Rostgaard and J. J. Mortensen
J. Chem. Phys. 128, 244101 (2008)

If you use the localized basis set, please cite also:

A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 80, 195112 (2009)

If you use the Linear dielectric response of an extended system, please cite also:

J. Yan, J. J. Mortensen, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 83, 245122 (2011)

If you use the Quasi-particle spectrum in the GW approximation: tutorial, please cite also:

F. Hüser, T. Olsen, and K. S. Thygesen
Phys. Rev. B 87, 235132 (2013)

If you use the Continuum Solvent Model (CSM), please cite also:

A. Held and M. Walter
J. Chem. Phys. 141, 174108 (2014)

If you use the Time-propagation TDDFT with LCAO, please cite also:

M. Kuisma, A. Sakko, T. P. Rossi, A. H. Larsen, J. Enkovaara, L. Lehtovaara, and T. T. Rantala,
Phys. Rev. B 91, 115431 (2015)

If you use the Kohn–Sham decomposition of density matrix in the Time-propagation TDDFT with LCAO, please cite also:

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart,
J. Chem. Theory Comput. 13, 4779 (2017)

BibTex (doc/GPAW.bib):

@article{Mortensen2005,
  author = {Mortensen, J. J. and Hansen, L. B. and Jacobsen, K. W.},
  title = {Real-space grid implementation of the projector augmented wave method},
  journal = {Phys. Rev. B},
  volume = {71},
  number = {3},
  pages = {035109},
  year = {2005},
  doi = {10.1103/PhysRevB.71.035109}
}

@article{Enkovaara2010,
  author = {Enkovaara, J. and Rostgaard, C. and Mortensen, J. J. and
            Chen, J. and Du{\l}ak, M. and Ferrighi, L. and
            Gavnholt, J. and Glinsvad, C. and Haikola, V. and
            Hansen, H. A. and Kristoffersen, H. H. and Kuisma, M. and
            Larsen, A. H. and Lehtovaara, L. and Ljungberg, M. and
            Lopez-Acevedo, O. and Moses, P. G. and Ojanen, J. and
            Olsen, T. and Petzold, V. and Romero, N. A. and
            Stausholm-M{\o}ller, J. and Strange, M. and
            Tritsaris, G. A. and Vanin, M. and Walter, M. and
            Hammer, B. and H{\"a}kkinen, H. and Madsen, G. K. H. and
            Nieminen, R. M. and N{\o}rskov, J. K. and Puska, M. and
            Rantala, T. T. and Schi{\o}tz, J. and Thygesen, K. S. and
            Jacobsen, K. W.},
  title = {Electronic structure calculations with {GPAW}: a real-space implementation of the projector augmented-wave method},
  journal = {J. Phys.: Condens. Matter},
  volume = {22},
  number = {25},
  pages = {253202},
  year = {2010},
  doi = {10.1088/0953-8984/22/25/253202}
}

@article{Walter2008,
  author = {Walter, Michael and H{\"a}kkinen, Hannu and Lehtovaara, Lauri and
            Puska, Martti and Enkovaara, Jussi and Rostgaard, Carsten and
            Mortensen, Jens J{\o}rgen},
  title = {Time-dependent density-functional theory in the projector augmented-wave method},
  journal = {J. Chem. Phys.},
  volume = {128},
  number = {24},
  pages = {244101},
  year = {2008},
  doi = {10.1063/1.2943138}
}

@article{Larsen2009,
  author = {Larsen, A. H. and Vanin, M.  and Mortensen, J. J. and
            Thygesen, K. S. and Jacobsen, K. W.},
  title = {Localized atomic basis set in the projector augmented wave method},
  journal = {Phys. Rev. B},
  volume = {80},
  number = {19},
  pages = {195112},
  year = {2009},
  doi = {10.1103/PhysRevB.80.195112}
}

@article{Yan2011,
  author = {Yan, Jun and Mortensen, Jens J. and Jacobsen, Karsten W. and
            Thygesen, Kristian S.},
  title = {Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces},
  journal = {Phys. Rev. B},
  volume = {83},
  number = {24},
  pages = {245122},
  year = {2011},
  doi = {10.1103/PhysRevB.83.245122}
}

@article{Huser2013,
  author = {H\"user, Falco and Olsen, Thomas and Thygesen, Kristian S.},
  title = {Quasiparticle GW calculations for solids, molecules, and two-dimensional materials},
  journal = {Phys. Rev. B},
  volume = {87},
  number = {23},
  pages = {235132},
  year = {2013},
  doi = {10.1103/PhysRevB.87.235132}
}

@article{Held2014,
  author = {Held, Alexander and Walter, Michael},
  title = {Simplified continuum solvent model with a smooth cavity based on volumetric data},
  journal = {J. Chem. Phys.},
  volume = {141},
  number = {17},
  pages = {174108},
  year = {2014},
  doi = {10.1063/1.4900838}
}

@article{Kuisma2015,
  author = {Kuisma, M. and Sakko, A. and Rossi, T. P. and Larsen, A. H. and Enkovaara, J. and Lehtovaara, L. and Rantala, T. T.},
  title = {Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations},
  journal = {Phys. Rev. B},
  volume = {91},
  number = {11},
  pages = {115431},
  year = {2015},
  doi = {10.1103/PhysRevB.91.115431}
}

@article{Rossi2017,
  author = {Rossi, Tuomas P. and Kuisma, Mikael and Puska, Martti J. and
            Nieminen, Risto M. and Erhart, Paul},
  title = {Kohn--Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations},
  journal = {J. Chem. Theory Comput.},
  volume = {13},
  number = {10},
  pages = {4779-4790},
  year = {2017},
  doi = {10.1021/acs.jctc.7b00589}
}

How do you pronounce GPAW?

In English: “geepaw” with a long “a”.

In Danish: Først bogstavet “g”, derefter “pav”: “g-pav”.

In Finnish: supisuomalaisittain “kee-pav”.

In Polish: “gyeh” jak “Gie”rek, “pav” jak paw: “gyeh-pav”.

Compiling the C-code

For architecture dependent settings see the Platforms and architectures page.

Compilation of the C part failed:

[~]$ python2.4 setup.py build_ext
building '_gpaw' extension
pgcc -fno-strict-aliasing -DNDEBUG -O2 -g -pipe -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -m64 -D_GNU_SOURCE -fPIC -fPIC -I/usr/include/python2.4 -c c/localized_functions.c -o build/temp.linux-x86_64-2.4/c/localized_functions.o -Wall -std=c99
pgcc-Warning-Unknown switch: -fno-strict-aliasing
PGC-S-0040-Illegal use of symbol, _Complex (/usr/include/bits/cmathcalls.h: 54)

You are probably using another compiler, than was used for compiling python. Undefine the environment variables CC, CFLAGS and LDFLAGS with:

# sh/bash users:
unset CC; unset CFLAGS; unset LDFLAGS
# csh/tcsh users:
unsetenv CC; unsetenv CFLAGS; unsetenv LDFLAGS

and try again.

Calculation does not converge

Consult the Convergence Issues page.

Poisson solver did not converge!

If you are doing a spin-polarized calculation for an isolated molecule, then you should set the Fermi temperature to a low value.

You can also try to set the number of grid points to be divisible by 8. Consult the Notes on performance page.