[Octopus-users] pseudo-potentials

[Sherif Tawfik]

Anyone can give anymore ideas?

On Fri, Apr 2, 2010 at 1:27 AM, Sherif Tawfik <shtawfic at aucegypt.edu> wrote:

> Hi ST!
>
> As for your first question: I will check out the td.F90 file to give you a
> sure answer (but what I remember is that the pseudopotential file does not
> get invoked in the td run; only the ground-state files in the folder
> "restart").
>
> As for your second question: Check out
> http://www.tddft.org/programs/octopus/doc/generated/html/vars.php for the
> entry "System -> Species". You can enter your own user-defined potential
> function (such as the function "1/2*r^2" given in the examples on the
> page.
>
> Hope that helps..
>
> Sherif
>
>
> On Thu, Apr 1, 2010 at 10:07 PM, <luos at msu.edu> wrote:
>
>> Hi, Sherif
>>
>> Thank you very much for the reply.
>>
>> I'm not  sure about pseudo-potentials.
>>
>> I guess my question is,  does octopus use pseudo-potentials for TDDFT?
>>
>> I know for ground state DFT, when solving ground-state KS, octopus uses
>> pseudo-potentials.
>>
>> For TDDFT, first we need to get initial conditions by solving ground-state
>> KS, which uses pseudo-potentials. After that, we need to solve
>> time-dependent KS, do we need to use pseudo-potentials? And if so, are the
>> pseudo-potentials the same as in the ground-state KS?
>>
>> Another question, what if I dont want to you pseudo-potentials, can
>> octopus solve KS without using pseudo-potentials?
>>
>> Thanks again,
>>
>> ST
>>
>>
>>
>> Quoting Sherif Tawfik <shtawfic at aucegypt.edu>:
>>
>> > Hi ST,
>> >
>> > The pseudopotentials that are shipped with octopus are available in the
>> > directory share/PP. For example, check share/PP/PSF for a list of
>> > pseudopotentials in the PSF format.
>> >
>> > But as for using a different PP in TDDFT, are you talking about
>> > time-dependent pseudopotentials?
>> >
>> > On Wed, Mar 31, 2010 at 4:59 PM, <luos at msu.edu> wrote:
>> >
>> >> Hi, All
>> >>
>> >> Does octopus use pseudo-potential defaultly?  Can it perform without
>> using
>> >> pesudo-potentials?
>> >>
>> >> If pseudo-potential is used for TDDFT,  for the time propagation, does
>> >> octopus automatically use the same pseudo-potential used in ground
>> state
>> >> calculation?  Is it possible to use a dfferent pseudo-potential for
>> time
>> >> propagation?
>> >>
>> >>
>> >> Thanks and Sincerely,
>> >>
>> >> ST
>> >>
>> >> _______________________________________________
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>> >> Octopus-users at tddft.org
>> >> http://www.tddft.org/mailman/listinfo/octopus-users
>> >>
>> >>
>> >
>>
>
>
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