[Octopus-users] XC Library in parallel

[David Strubbe]

Conn,

Can you be more specific about what "seems to dislike having negative
coordinate values" means?

David Strubbe

On Mon, Oct 5, 2009 at 10:31 AM, Conn O'Rourke
<conn.orourke at googlemail.com>wrote:

> Hi All,
>
> I have built the mpi version of octopus-3.1.0 and it runs fine with the
> default LDA  XC functional, but when I try to use a different functional the
> code can't seem to find it.
> I have added the libxc.a path to $LD_LIBRARY_PATH but it still cannot find
> it and a blank is left under the theory level section of the log file:
>
> **************************** Theory Level ****************************
> Input: [TheoryLevel = dft]
>
> Exchange and correlation:
>
>
> Any suggestions as to what I might have done incorrectly?
>
> Also the code in parallel seems to dislike having negative coordinate
> values if input in the inp file, but accepts them if input as a .xyz file.
> is this a known bug or something I have done incorrectly in my build.
>
> Thanks in advance.
>
> Conn
>
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>
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