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 SmartSymm.
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Basic input variables:
... acell [CELL lattice vector scaling]
... rprim [Real space PRIMitive translations]
Useful input variables:
... angdeg [ANGles in DEGrees]
... brvltt [BRaVais LaTTice type]
... chkprim [CHecK whether the cell is PRIMitive]
... scalecart [SCALE CARTesian coordinates]
... spgroup [SPace GROUP number]
Relevant internal variables:
... %rprimd [Real space PRIMitive translations, Dimensional]
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tests/tutorial/Input: tbase4_4.in
tests/v1/Input: t96.in
tests/v3/Input: t23.in
tests/v5/Input: t77.in
tests/v6/Input: t16.in
t30.in
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