A brief introduction to the ABINIT software package

被引:1165
作者
Gonze, X
Rignanese, GM
Verstraete, M
Beuken, JM
Pouillon, Y
Caracas, R
Jollet, F
Torrent, M
Zerah, G
Mikami, M
Ghosez, P
Veithen, M
Raty, JY
Olevano, V
Bruneval, F
Reining, L
Godby, R
Onida, G
Hamann, DR
Allan, DC
机构
[1] Catholic Univ Louvain, B-1348 Louvain, Belgium
[2] Univ Minnesota, Minneapolis, MN 55455 USA
[3] DAM Ile France, CEA, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France
[4] Sci & Technol Res Ctr Inc, Mitsubishi Chem Grp, Aoba Ku, Yokohama, Kanagawa 2278502, Japan
[5] Univ Liege, B-4000 Cointe Ougree, Belgium
[6] Ecole Polytech, CEA, CNRS, UMR 7642,Lab Solides Irradies, F-91128 Palaiseau, France
[7] Univ York, Dept Phys, York Y010 5DD, N Yorkshire, England
[8] Univ Milan, INFM, I-20133 Milan, Italy
[9] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy
[10] Lucent Technol, Bell Labs, Murray Hill, NJ 07974 USA
[11] Corning Inc, Corning, NY 14831 USA
来源
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期
关键词
computational crystallography; vibrational properties; elastic properties; specific heat; ABINIT computer program;
D O I
10.1524/zkri.220.5.558.65066
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.
引用
收藏
页码:558 / 562
页数:5
相关论文
共 21 条
[1]  
Aulbur WG, 2000, SOLID STATE PHYS, V54, P1
[2]   Phonons and related crystal properties from density-functional perturbation theory [J].
Baroni, S ;
de Gironcoli, S ;
Dal Corso, A ;
Giannozzi, P .
REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562
[3]   GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].
BARONI, S ;
GIANNOZZI, P ;
TESTA, A .
PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864
[4]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[5]   Ab initio determination of the ground-state properties of Ca2MgSi2O7 akermanite -: art. no. 184102 [J].
Caracas, R ;
Gonze, X .
PHYSICAL REVIEW B, 2003, 68 (18)
[6]   First-principle study of materials involved in incommensurate transitions [J].
Caracas, R ;
Gonze, X .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :511-520
[7]   Phonon instabilities and the ideal strength of aluminum [J].
Clatterbuck, DM ;
Krenn, CR ;
Cohen, ML ;
Morris, JW .
PHYSICAL REVIEW LETTERS, 2003, 91 (13) :135501-135501
[8]   Stability of rocksalt (111) polar surfaces: Beyond the octopole [J].
Finocchi, F ;
Barbier, A ;
Jupille, J ;
Noguera, C .
PHYSICAL REVIEW LETTERS, 2004, 92 (13) :136101-1
[9]   Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].
Gonze, X ;
Lee, C .
PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368
[10]   First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].
Gonze, X .
PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354