[Pw_forum] CP in QE vs. CPMD from www.cpmd.org

[S. Sanchez]

Dear Axel,

Thanks again for your response. From your previous post:

"in the first case you have two packages that implement first
principles calculations using DFT and plane wave basis
sets with pseudopotentials. due to differences in the interests
of the developers, those two packages (quantum espresso and CPMD)
have different strenghts and weaknesses. those can be
mostly deduced from looking at the descriptions of the
input file syntax (plus a few undocumented features, for
which you have to read the source code ;-) )."

My question is then, where can I find information about the strenghts and
weaknesses of the CP.x code vs. the CPMD code (www.cpmd.org)? As you
mentioned, one can deduce them form the input files and some undocumented
features; this requires both to download the packages and to potentially
run some test cases; but before doing, I would want to know, if essentially
both codes have the same implementation as related to molecular dynamics
calculations using DFT and plane wave basis sets, and perhaps, the only
difference is that the CPMD code (www.cpmd.org) can deal with a large
number of atoms and/or carry out TD-DFT tasks, etc? I don't seem to find a
lot of information regarding this particular issue, but if the
pw_scf community is aware of these differences, perhaps I can take
advantage of that and narrow my search.

SS


On Mon, May 19, 2014 at 11:29 AM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:

>
> On Mon, May 19, 2014 at 10:53 AM, S. Sanchez <lcqsigi at gmail.com> wrote:
>
>> Dear Axel,
>>
>> Thank you. I think, I was looking for literature information along the
>> lines of your previous post. Check:
>> http://qe-forge.org/pipermail/pw_forum/2007-January/080222.html
>>
>> Actually, if by documentation, you refer to the "user guide"; at least to
>> my first impression, there are not many references one can use to
>> understand the differences between one implementation and the other. Check:
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/cp_user_guide.pdf
>>
>
> ​then i don't understand the question. you have to be more precise in
> describing what *kind* of differences you are looking for. which features
> are supported in one code or the other is what people usually base their
> choices on and that is what i am referring to in the post you are quoting
> as well.
>
> axel.​
> ​
>
>
>
>
>>
>> SS
>>
>>
>>
>> On Mon, May 19, 2014 at 8:32 AM, Axel Kohlmeyer <akohlmey at gmail.com>wrote:
>>
>>>
>>>
>>>
>>> On Mon, May 19, 2014 at 7:24 AM, S. Sanchez <lcqsigi at gmail.com> wrote:
>>>
>>>> CP in QE vs. CPMD from www.cpmd.org
>>>>  Might you know where can I find technical information regarding the
>>>> differences between the CP.x code in Quantum Espresso and that of the CPMD
>>>> from www.cpmd.org
>>>>
>>>
>>> ​in the documentation?​
>>>
>>>
>>>
>>>>  Thanks,
>>>> SS
>>>>
>>>> _______________________________________________
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>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
>>> College of Science & Technology, Temple University, Philadelphia PA, USA
>>> International Centre for Theoretical Physics, Trieste. Italy.
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> _______________________________________________
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>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>
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>
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