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Björkman, Torbjörn
Åbo Akademi University
in Cooperation with on an Cooperation-Score of 37%
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Publications (5/5 displayed)
- 2024Role of pressure-induced stacking faults on the magnetic properties of gadolinium
- 2021Ab initio study of properties of Co- and Cu- doped Ni-Mn-Ga alloys ; Ab initio studium vlastností slitiny Ni-Mn-Ga dopované Co a Cucitations
- 2015Ab initio study of properties of Co- and Cu- doped Ni-Mn-Ga alloyscitations
- 2013Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systemscitations
- 2011CIF2Cell: Generating geometries for electronic structure programscitations
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article
CIF2Cell: Generating geometries for electronic structure programs
Abstract
The CIF2Cell program generates the geometrical setup for a number ofelectronic structure programs based on the crystallographic informationin a Crystallographic Information Framework (CIF) file. The program willretrieve the space group number, Wyckoff positions and crystallographicparameters, 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 codecurrently has output interfaces to the electronic structure programsABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siestaand VASP.