[Octopus-users] XC Library in parallel

[Conn O'Rourke]

Hi David,

Sorry about about being vague.

If I input the coordinates in a block in the inp file and run in parallel
the coordinates get set to zero, a problem which doesn't occur if octopus
read them in from an .xyz file.

If I run the code with the same inp file in serial the code accepts the
coordinates as negative.

Thanks,
Conn

On Mon, Oct 5, 2009 at 8:09 PM, David Strubbe <dstrubbe at berkeley.edu> wrote:

> 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
>>
>> _______________________________________________
>> Octopus-users mailing list
>> Octopus-users at tddft.org
>> http://www.tddft.org/mailman/listinfo/octopus-users
>>
>>
>
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