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

[Noel O'B. <bao...@gm...>]

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
>
>
>
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> Manuel Melle-Franco, Ph.D.
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> 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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