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a suggestion
Date: 2006/11/29 04:46
Name: alex

Dr. Ozaki,

If I may, I would like to make a small suggestion for OpenMX. OpenMX can read atomic coordinates in three different units (Angstrom, bohr and fractional), but in output, *.xyz and *.md* files written in cartesian coordinates only. It is inconvenient if input coordinates represented in fractional format. I think it is a good idea to write an extra file where final coordinates are in fractional format (like *.md2 file). Unfortunately, I am not familiar with C, and for sure my implementation will be not efficient.

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Re: a suggestion ( No.1 )
Date: 2006/11/29 14:17
Name: T.Ozaki


Thank you for your suggestion.
In the future release, I may consider the outputs
with the fractional coodinate.

Meanwhile, I think that a shell script of converting
*.xyz and *.md into those with the fractional coordinate
is enough for this purpose.



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