DOI: 10.1016/j.cpc.2013.12.023. Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

10.1016/j.cpc.2013.12.023

Crossref journal-article

Elsevier BV

Computer Physics Communications (78)

Bibliography

Jollet, F., Torrent, M., & Holzwarth, N. (2014). Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format. Computer Physics Communications, 185(4), 1246â1254.

Authors 3

François Jollet (first)
Marc Torrent (additional)
Natalie Holzwarth (additional)

References 29 Referenced 249

10.1103/PhysRevLett.43.1494 / Phys. Rev. Lett. / Norm-conserving pseudopotentials by Hamann (1979)
10.1103/PhysRevLett.48.1425 / Phys. Rev. Lett. by Kleinman (1982)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier (1991)
10.1103/PhysRevB.54.1703 / Phys. Rev. B / Separable dual-space gaussian pseudopotentials by Goedecker (1996)
10.1103/PhysRevB.41.7892 / Phys. Rev. B / Soft self-consistent pseudopotentials in a generalized eigenvalue formalism by Vanderbilt (1990)
10.1103/PhysRevB.50.17953 / Phys. Rev. B / Projector augmented-wave method by Blöchl (1994)
10.1103/PhysRevB.59.1758 / Phys. Rev. B / From ultrasoft pseudopotentials to the projector augmented-wave method by Kresse (1999)
10.1103/PhysRevB.47.10142 / Phys. Rev. B / Car–Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials by Laasonen (1993)
10.1103/PhysRevB.41.1227 / Phys. Rev. B by Rappe (1990)
10.1103/PhysRevB.61.4576 / Phys. Rev. B / Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements by Furthmüller (2000)
10.1016/S0010-4655(00)00241-1 / Comput. Phys. Comm. / A projector augmented wave (paw) code for electronic structure calculations, part ii: pwpaw for periodic solids in a plane wave basis by Tackett (2001)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. by Kresse (1996)
{'key': '10.1016/j.cpc.2013.12.023_br000065', 'first-page': '348', 'article-title': 'A real-space grid implementation of the projector augmented wave method', 'volume': '135', 'author': 'Mortensen', 'year': '2001', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B / A real-space grid implementation of the projector augmented wave method by Mortensen (2001)
10.1016/j.cpc.2009.07.007 / Comput. Phys. Comm. / Abinit: first-principles approaches to material and nanosystem properties by Gonze (2009)
{'key': '10.1016/j.cpc.2013.12.023_br000075', 'first-page': '395502', 'article-title': 'Quantum espresso: a modular and open-source software project for quantum simulations of materials', 'volume': '21', 'author': 'Giannozzi', 'year': '2009', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter / Quantum espresso: a modular and open-source software project for quantum simulations of materials by Giannozzi (2009)
10.1016/j.cpc.2010.07.036 / Comput. Phys. Comm. / Electronic structure packages: Two implementations of the projector augmented-wave method (paw) formalism by Torrent (2010)
10.1080/10408436.2013.772503 / Crit. Rev. Solid State Mater. Sci. / Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals by Lejaeghere (2014)
10.1016/j.commatsci.2013.08.053 / Comput. Mater. Sci. / Pseudopotentials for high-throughput DFT calculations by Garrity (2014)
10.1103/PhysRevB.55.2005 / Phys. Rev. B / Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids by Holzwarth (1997)
10.1016/j.commatsci.2007.07.020 / Comput. Mater. Sci. / Implementation of the projector augmented-wave method in the Abinit code by Torrent (2008)
10.1088/0022-3719/10/16/019 / J. Phys. C: Solid State Phys. / A technique for relativistic spin-polarised calculations by Koelling (1977)
10.1016/S0010-4655(98)00201-X / Comput. Phys. Comm. / Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory by Fuchs (1999)
10.1103/PhysRevB.41.12264 / Phys. Rev. B / Ghost states for separable, norm-conserving, ab initio pseudopotentials by Gonze (1990)
10.1016/S0010-4655(00)00244-7 / Comput. Phys. Comm. / A projector augmented wave (paw) code for electronic structure calculations, part i: atompaw for generating atom-centered functions by Holzwarth (2001)
10.1103/PhysRevB.44.13063 / Phys. Rev. B / Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations by King-Smith (1991)
{'year': '2013', 'series-title': 'Comparing solid state DFT codes, basis sets and potentials', 'key': '10.1016/j.cpc.2013.12.023_br000140'} / Comparing solid state DFT codes, basis sets and potentials (2013)
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2, http://www.wien2k.at.
For the GBRV-v1 table with 12 Ha cutoff, Ni has been omitted for the calculation of the delta factor as it has not been possible to obtain a converged ferromagnetic phase, 2013.
These values have been greatly improved with the v1.01 version of the GBRV table for which ΔO=3.330meV and ΔN=7.279meV which leads to a mean value of Δ=1.606meV for the whole table, 2013.

Dates

Type	When
Created	11 years, 7 months ago (Jan. 2, 2014, 3:45 p.m.)
Deposited	4 years, 4 months ago (April 3, 2021, 4:15 a.m.)
Indexed	4 hours, 20 minutes ago (Aug. 23, 2025, 9:39 p.m.)
Issued	11 years, 4 months ago (April 1, 2014)
Published	11 years, 4 months ago (April 1, 2014)
Published Print	11 years, 4 months ago (April 1, 2014)

Funders 1

National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. DMR-1105485

BibTeX

@article{Jollet_2014, title={Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format}, volume={185}, ISSN={0010-4655}, url={http://dx.doi.org/10.1016/j.cpc.2013.12.023}, DOI={10.1016/j.cpc.2013.12.023}, number={4}, journal={Computer Physics Communications}, publisher={Elsevier BV}, author={Jollet, François and Torrent, Marc and Holzwarth, Natalie}, year={2014}, month=apr, pages={1246–1254} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        24
      ]
    ],
    "date-time": "2025-08-24T01:39:46Z",
    "timestamp": 1755999586009,
    "version": "3.37.3"
  },
  "reference-count": 29,
  "publisher": "Elsevier BV",
  "issue": "4",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2014,
            4,
            1
          ]
        ],
        "date-time": "2014-04-01T00:00:00Z",
        "timestamp": 1396310400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/100000001",
      "name": "National Science Foundation",
      "doi-asserted-by": "publisher",
      "award": [
        "DMR-1105485"
      ],
      "id": [
        {
          "id": "10.13039/100000001",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "elsevier.com",
      "sciencedirect.com"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2014,
        4
      ]
    ]
  },
  "DOI": "10.1016/j.cpc.2013.12.023",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2014,
        1,
        2
      ]
    ],
    "date-time": "2014-01-02T20:45:51Z",
    "timestamp": 1388695551000
  },
  "page": "1246-1254",
  "update-policy": "https://doi.org/10.1016/elsevier_cm_policy",
  "source": "Crossref",
  "is-referenced-by-count": 249,
  "title": "Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format",
  "prefix": "10.1016",
  "volume": "185",
  "author": [
    {
      "given": "Fran\u00e7ois",
      "family": "Jollet",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Marc",
      "family": "Torrent",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Natalie",
      "family": "Holzwarth",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.cpc.2013.12.023_br000005",
      "doi-asserted-by": "crossref",
      "first-page": "1494",
      "DOI": "10.1103/PhysRevLett.43.1494",
      "article-title": "Norm-conserving pseudopotentials",
      "volume": "43",
      "author": "Hamann",
      "year": "1979",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000010",
      "doi-asserted-by": "crossref",
      "first-page": "1425",
      "DOI": "10.1103/PhysRevLett.48.1425",
      "volume": "48",
      "author": "Kleinman",
      "year": "1982",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000015",
      "doi-asserted-by": "crossref",
      "first-page": "1993",
      "DOI": "10.1103/PhysRevB.43.1993",
      "volume": "43",
      "author": "Troullier",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000020",
      "doi-asserted-by": "crossref",
      "first-page": "1703",
      "DOI": "10.1103/PhysRevB.54.1703",
      "article-title": "Separable dual-space gaussian pseudopotentials",
      "volume": "54",
      "author": "Goedecker",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000025",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "article-title": "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism",
      "volume": "41",
      "author": "Vanderbilt",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000030",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "article-title": "Projector augmented-wave method",
      "volume": "50",
      "author": "Bl\u00f6chl",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000035",
      "doi-asserted-by": "crossref",
      "first-page": "1758",
      "DOI": "10.1103/PhysRevB.59.1758",
      "article-title": "From ultrasoft pseudopotentials to the projector augmented-wave method",
      "volume": "59",
      "author": "Kresse",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000040",
      "doi-asserted-by": "crossref",
      "first-page": "10142",
      "DOI": "10.1103/PhysRevB.47.10142",
      "article-title": "Car\u2013Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials",
      "volume": "47",
      "author": "Laasonen",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000045",
      "doi-asserted-by": "crossref",
      "first-page": "1227",
      "DOI": "10.1103/PhysRevB.41.1227",
      "volume": "41",
      "author": "Rappe",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000050",
      "doi-asserted-by": "crossref",
      "first-page": "4576",
      "DOI": "10.1103/PhysRevB.61.4576",
      "article-title": "Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements",
      "volume": "61",
      "author": "Furthm\u00fcller",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000055",
      "doi-asserted-by": "crossref",
      "first-page": "348",
      "DOI": "10.1016/S0010-4655(00)00241-1",
      "article-title": "A projector augmented wave (paw) code for electronic structure calculations, part ii: pwpaw for periodic solids in a plane wave basis",
      "volume": "135",
      "author": "Tackett",
      "year": "2001",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000060",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0927-0256(96)00008-0",
      "volume": "6",
      "author": "Kresse",
      "year": "1996",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000065",
      "first-page": "348",
      "article-title": "A real-space grid implementation of the projector augmented wave method",
      "volume": "135",
      "author": "Mortensen",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000070",
      "doi-asserted-by": "crossref",
      "first-page": "2582",
      "DOI": "10.1016/j.cpc.2009.07.007",
      "article-title": "Abinit: first-principles approaches to material and nanosystem properties",
      "volume": "180",
      "author": "Gonze",
      "year": "2009",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000075",
      "first-page": "395502",
      "article-title": "Quantum espresso: a modular and open-source software project for quantum simulations of materials",
      "volume": "21",
      "author": "Giannozzi",
      "year": "2009",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000080",
      "doi-asserted-by": "crossref",
      "first-page": "1862",
      "DOI": "10.1016/j.cpc.2010.07.036",
      "article-title": "Electronic structure packages: Two implementations of the projector augmented-wave method (paw) formalism",
      "volume": "181",
      "author": "Torrent",
      "year": "2010",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000085",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1080/10408436.2013.772503",
      "article-title": "Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals",
      "volume": "39",
      "author": "Lejaeghere",
      "year": "2014",
      "journal-title": "Crit. Rev. Solid State Mater. Sci."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000095",
      "doi-asserted-by": "crossref",
      "first-page": "446",
      "DOI": "10.1016/j.commatsci.2013.08.053",
      "article-title": "Pseudopotentials for high-throughput DFT calculations",
      "volume": "81",
      "author": "Garrity",
      "year": "2014",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000100",
      "doi-asserted-by": "crossref",
      "first-page": "2005",
      "DOI": "10.1103/PhysRevB.55.2005",
      "article-title": "Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids",
      "volume": "55",
      "author": "Holzwarth",
      "year": "1997",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000105",
      "doi-asserted-by": "crossref",
      "first-page": "337",
      "DOI": "10.1016/j.commatsci.2007.07.020",
      "article-title": "Implementation of the projector augmented-wave method in the Abinit code",
      "volume": "42",
      "author": "Torrent",
      "year": "2008",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000110",
      "doi-asserted-by": "crossref",
      "first-page": "3107",
      "DOI": "10.1088/0022-3719/10/16/019",
      "article-title": "A technique for relativistic spin-polarised calculations",
      "volume": "10",
      "author": "Koelling",
      "year": "1977",
      "journal-title": "J. Phys. C: Solid State Phys."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000115",
      "doi-asserted-by": "crossref",
      "first-page": "67",
      "DOI": "10.1016/S0010-4655(98)00201-X",
      "article-title": "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory",
      "volume": "119",
      "author": "Fuchs",
      "year": "1999",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000120",
      "doi-asserted-by": "crossref",
      "first-page": "12264",
      "DOI": "10.1103/PhysRevB.41.12264",
      "article-title": "Ghost states for separable, norm-conserving, ab initio pseudopotentials",
      "volume": "41",
      "author": "Gonze",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000125",
      "doi-asserted-by": "crossref",
      "first-page": "329",
      "DOI": "10.1016/S0010-4655(00)00244-7",
      "article-title": "A projector augmented wave (paw) code for electronic structure calculations, part i: atompaw for generating atom-centered functions",
      "volume": "135",
      "author": "Holzwarth",
      "year": "2001",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000135",
      "doi-asserted-by": "crossref",
      "first-page": "13063",
      "DOI": "10.1103/PhysRevB.44.13063",
      "article-title": "Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations",
      "volume": "44",
      "author": "King-Smith",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "year": "2013",
      "series-title": "Comparing solid state DFT codes, basis sets and potentials",
      "key": "10.1016/j.cpc.2013.12.023_br000140"
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000145",
      "unstructured": "P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universit\u00e4t Wien, Austria), 2001. ISBN 3-9501031-1-2, http://www.wien2k.at."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000155",
      "unstructured": "For the GBRV-v1 table with 12 Ha cutoff, Ni has been omitted for the calculation of the delta factor as it has not been possible to obtain a converged ferromagnetic phase, 2013."
    },
    {
      "key": "10.1016/j.cpc.2013.12.023_br000160",
      "unstructured": "These values have been greatly improved with the v1.01 version of the GBRV table for which \u0394O=3.330meV and \u0394N=7.279meV which leads to a mean value of \u0394=1.606meV for the whole table, 2013."
    }
  ],
  "container-title": "Computer Physics Communications",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0010465513004359?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0010465513004359?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        4,
        3
      ]
    ],
    "date-time": "2021-04-03T08:15:20Z",
    "timestamp": 1617437720000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0010465513004359"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2014,
        4
      ]
    ]
  },
  "references-count": 29,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          2014,
          4
        ]
      ]
    }
  },
  "alternative-id": [
    "S0010465513004359"
  ],
  "URL": "http://dx.doi.org/10.1016/j.cpc.2013.12.023",
  "relation": {},
  "ISSN": [
    "0010-4655"
  ],
  "subject": [],
  "container-title-short": "Computer Physics Communications",
  "published": {
    "date-parts": [
      [
        2014,
        4
      ]
    ]
  },
  "assertion": [
    {
      "value": "Elsevier",
      "name": "publisher",
      "label": "This article is maintained by"
    },
    {
      "value": "Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format",
      "name": "articletitle",
      "label": "Article Title"
    },
    {
      "value": "Computer Physics Communications",
      "name": "journaltitle",
      "label": "Journal Title"
    },
    {
      "value": "https://doi.org/10.1016/j.cpc.2013.12.023",
      "name": "articlelink",
      "label": "CrossRef DOI link to publisher maintained version"
    },
    {
      "value": "article",
      "name": "content_type",
      "label": "Content Type"
    },
    {
      "value": "Copyright \u00a9 2014 Elsevier B.V. All rights reserved.",
      "name": "copyright",
      "label": "Copyright"
    }
  ]
}