CIF2Cell: Generating geometries for electronic structure programs

被引：142

作者：

Bjorkman, Torbjorn ^{[1
]}

机构：

[1] Aalto Univ, Sch Sci & Technol, COMP, Aalto 00076, Finland

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2011年 / 182卷 / 05期

基金：

芬兰科学院;

关键词：

Electronic structure calculations; Electron density of states and band structure of crystalline solids; Crystallographic databases; Structure of solids and liquids; Crystallography; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CRYSTALLOGRAPHY; METALS; CIF;

D O I：

10.1016/j.cpc.2011.01.013

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently has output interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siesta and VASP.

引用

页码：1183 / 1186

页数：4

共 9 条

[1] Sharing electronic structure and crystallographic data with ETSF_IO [J].

Caliste, D. ;

Pouillon, Y. ;

Verstraete, M. J. ;

Olevano, V. ;

Gonze, X. .

COMPUTER PHYSICS COMMUNICATIONS, 2008, 179 (10) :748-758

[2] Crystallography Open Database - an open-access collection of crystal structures [J].

Grazulis, Saulius ;

Chateigner, Daniel ;

Downs, Robert T. ;

Yokochi, A. F. T. ;

Quiros, Miguel ;

Lutterotti, Luca ;

Manakova, Elena ;

Butkus, Justas ;

Moeck, Peter ;

Le Bail, Armel .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 :726-729

[3] THE CRYSTALLOGRAPHIC INFORMATION FILE (CIF) - A NEW STANDARD ARCHIVE FILE FOR CRYSTALLOGRAPHY [J].

HALL, SR ;

ALLEN, FH ;

BROWN, ID .

ACTA CRYSTALLOGRAPHICA SECTION A, 1991, 47 :655-685

[4] A validating CIF parser:: PyCIFRW [J].

Hester, J. R. .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :621-625

[5] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[6] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[7] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[9]

Vitos L, 2007, ENG MATER PROCESS, pVII

← 1 →