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Can anyone tell me how to set the "Atoms.UnitVectors g?
Date: 2010/03/31 17:53
Name: yang   <>


I don't understand how to set the "Atoms.UnitVectors g after read the User's manual of OpenMX Ver. 3.5.

it seemed that the "Atoms.UnitVectors g was setted randomly in the inputfile given in the work directory.

for example:

The unit of the vectors for the unit cell is specified by the keyword 'Atoms.UnitVectors.Unit'. Please specify Ang when you use the unit of Angstrom, and AU when the unit of atomic unit.

The vectors, , , and of the unit cell are given by the keyword 'Atoms.UnitVectors' as follows:
10.0 0.0 0.0
0.0 10.0 0.0
0.0 0.0 10.0

The beginning of the description must be 'Atoms.UnitVectors', and the last of the description must be 'Atoms.UnitVectors'. The first, second, and third rows correspond to the vectors, , , and of the unit cell, respectively. If the keyword is absent in the cluster calculation, a unit cell is automatically determined so that the isolated system can not overlap with the image systems in the repeated cells. See also the Section 'Automatic determination of the cell size'.

Iwant to know why the value is 10.0, 10.0 10.0 along the a,b,c axis. Can i use 15.0,15.0,15.0 or 5, 5 5, along the a, b, c axis? what is the difference?

So, can anyone give me a detail answer about how to set the "Atoms.UnitVectors g ?

Thanks in advance!
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