[Octopus-users] output current density in 3D

[luos at msu.edu]

Hi David,

You are right.  There is no  magnetic field. I am running with real wavefunctions.  And the current is zero.

So  octopus will not write current to a .dx file unless it is nonzero?  In a 3D system,  how is the current written in a .dx file if it is not zero?  I mean in a file, is each component  written as a column vector?  

Songting

Quoting David Strubbe <dstrubbe at berkeley.edu>:

> Songting,
>
> Are you running with complex wavefunctions? If not, then the current density
> is not written, because it is zero. Moreover, even if you force complex
> wavefunctions, I think the current density should still be zero unless you
> have broken time-reversal symmetry by a magnetic field, or have spin-orbit
> coupling.
>
> David
>
> On Fri, Apr 16, 2010 at 10:14 AM, <luos at msu.edu> wrote:
>
>>  Dear All,
>>
>> Could you please tell me how to output  paramagnetic current dentisy? I am
>> running a 3D model with ground state DFT, and I need to output the
>> paramagnetic current density.  I tried a few command lines, but none of them
>> works.  The following is one of them,
>>
>> Output = density + current
>> OutputHow = dx
>>
>> I can find the density- file,  but not the current- file.
>>
>> And i tried other outputhow variables, not working.
>>
>> Can someone please tell me how to output the current?  It is a 3D model.
>>
>> Thanks,
>> Songting
>>
>>
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>>
>>
>
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