Re: [cclib-users] Any Gaussian users familiar with PBC?

[Manuel M. F. <man...@gm...>]

HI Karol,

Crystal uses K points, I also have my own software that does graphitic
materials in reciprocal state.


Kpoints are points in reciprocal space typically defined by four
numbers  kx, ky,kz, wk
where wk is the relative weight.


the DOS are basically a list of the eigenvalues for each kpoint
broadened with a gaussian and weighted (in "intensity") by the
relative weight of each kpoint.

The projected dos, if I remember right, are based on the contribution
of an atom to the DOS (list of eigenvalues) based on the relative
mulliken population for each eigenvalue for that atom.

Does it make sense?

I have used gaussian with PBC's but since I know how to use crystal I
prefer it,otherwise I would have already scripts that do that,
sorry,:D.

To test you may follow this:
http://scuseria.rice.edu/gau/gdv_pbc/pbc_guide.html#dos_f2

regards

Manu

____________________________________________________________

Mohandas K. Gandhi often changed his mind publicly.  An aide once asked
him how he could so freely contradict this week what he had said just
last week.  The great man replied that it was because this week he knew
better.

____________________________________________________________

Manuel Melle-Franco, Ph.D.
Investigador Auxiliar
Centro de Ciências e Tecnologias de Computação, CCTC
Universidade do Minho
Campus de Gualtar
4710-057 Braga
PORTUGAL

---------------------------------------------------------

A mind all logic is like a knife all blade. It makes the hand bleed
that uses it.
Rabindranath Tagore

---------------------------------------------------------



On Fri, Oct 14, 2011 at 3:43 PM, Noel O'Boyle <bao...@gm...> wrote:
> Hi Manuel,
>
> The user wants a DOS (and possibly a Projected DOS). A typical
> Gaussian output file is at
> http://cclib.sourceforge.net/data/Gaussian/Gaussian03/maheshkumar.log.gz
>
> Does Crystal use the concept of k-points?
>
> - Noel
>
> On 14 October 2011 15:30, Manuel Melle Franco <man...@gm...> wrote:
>> Hi Noel,
>>
>> I have experience with PBC calculations but not with gaussian but with
>> crystal that has a similar methodology (LCAO+PBCs). what has the user
>> exactly asked you to output? just the orbitals?
>>
>> regards
>>
>> Manuel
>>
>>
>>
>> ____________________________________________________________
>>
>> Mohandas K. Gandhi often changed his mind publicly.  An aide once asked
>> him how he could so freely contradict this week what he had said just
>> last week.  The great man replied that it was because this week he knew
>> better.
>>
>> ____________________________________________________________
>>
>> Manuel Melle-Franco, Ph.D.
>> Investigador Auxiliar
>> Centro de Ciências e Tecnologias de Computação, CCTC
>> Universidade do Minho
>> Campus de Gualtar
>> 4710-057 Braga
>> PORTUGAL
>>
>> ---------------------------------------------------------
>>
>> A mind all logic is like a knife all blade. It makes the hand bleed
>> that uses it.
>> Rabindranath Tagore
>>
>> ---------------------------------------------------------
>>
>>
>>
>> On Fri, Oct 14, 2011 at 3:18 PM, Noel O'Boyle <bao...@gm...> wrote:
>>> Well, I haven't had any help from anyone, so I'm not sure that I'm
>>> going to be adding anything. If I were, then yes, I would plan to
>>> create an additional attribute or two.
>>>
>>> - Noel
>>>
>>> On 14 October 2011 15:10, Karol M. Langner <kar...@gm...> wrote:
>>>> Hi Noel,
>>>>
>>>>  I don't know enough about PBC calculations to help you here, but are
>>>> similar outputs available for the other programs we support? Do you plan
>>>> on creating some attribute for this?
>>>>
>>>> Best,
>>>> Karol
>>>>
>>>> On Oct 12 2011, Noel O'Boyle wrote:
>>>>> Hey there,
>>>>>
>>>>> A GaussSum user was asking me about extracting the orbitals at
>>>>> k-points in PBC calculations. Any of you familiar with these types of
>>>>> calculations? I'd like to add support but I am a bit confused by the
>>>>> data in the output file and need some advice.
>>>>>
>>>>> For example, there are several k-points, each with different
>>>>> associated orbitals. However the pop analysis just writes out the
>>>>> orbitals for the 0 0 0 k-point. Should GaussSum just plot these
>>>>> orbitals, or should it try to plot all of the k-point orbitals?
>>>>>
>>>>> - Noel
>>>>
>>>> --
>>>> written by Karol M. Langner
>>>> Fri Oct 14 16:09:15 CEST 2011
>>>>
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>