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UnitCell

This page gives hints on how to specify the unit cell with the ABINIT package.

Introduction

ABINIT needs three dimensioned non-coplanar vectors, forming the unit cell, to set up the real space lattice.

An initial set of three vectors, specified in real space by rprim or as unit vectors with angles angdeg, are dimensioned in a second step using scaling factors as specified by acell or by rescaling their cartesian coordinates, as specified by scalecart. Internally, only the final result, %rprimd matters. The most detailed explanation can be found by looking at rprim.

Note that ABINIT expects the mixed product of the three vectors (R1xR2).R3 to be positive. If it is not the case, exchange two of them.

More information about the way the real space lattice, the reciprocal lattice, and symmetries are defined in ABINIT can be found here.

Smart symmetriser

ABINIT has also a smart symmetriser capability, when spgroup!=0 and brvltt=-1. In this case, the CONVENTIONAL unit cell must be input through the usual input variables rprim, angdeg, acell and/or scalecart. ABINIT will fold the conventional unit to the primitive cell, and also generate all the nuclei positions from the irreducible ones. See topic_SmartSymm.

Related Input Variables

basic:

• acell CELL lattice vector scaling
• rprim Real space PRIMitive translations

useful:

• angdeg ANGles in DEGrees
• brvltt BRaVais LaTTice type
• chkprim CHecK whether the cell is PRIMitive
• scalecart SCALE CARTesian coordinates
• spgroup SPace GROUP number

internal:

• %rprimd Real space PRIMitive translations, Dimensional

Selected Input Files

tutorial:

• tests/tutorial/Input/tbase4_4.in

v1:

• tests/v1/Input/t96.in

v2:

• tests/v2/Input/t59.in
• tests/v2/Input/t60.in

v3:

• tests/v3/Input/t23.in

v5:

• tests/v5/Input/t77.in

v6:

• tests/v6/Input/t16.in
• tests/v6/Input/t30.in

Tutorials

• Fourth basic tutorial Determination of the surface energy of aluminum (100): changing the orientation of the unit cell.