lation*
>
> What is the parameter that has to be changed exactly in the source
> code please help me
>
> On 23 May 2012 07:47, Marty Blaber wrote:
>
>> Hi,
>>
>> inside input.f90 there is a parameter that defines the maximum number of
>> frequencie
Hi,
inside input.f90 there is a parameter that defines the maximum number of
frequencies. You just need to increase the number and recompile the code.
Cheers,
Marty
On May 22, 2012 8:56 PM, "acharya k.l.n." wrote:
> Thank you Mr. Marty Blaber. finally i could generate .EPSIMG
Hi!
It is considered good netiquette to read the manual before posting to the
mailing list. The manual says:
Optical.NumberOfBands (integer): This option controls the number of bands
that are in-
cluded in the optical property calculation.
The error says it can't find a number after the tag in t
Hi,
The Optical.EnergyMaximum is one of the the correct parameters to
increase to satisfy the f-sum. However, if you plot a density of
states you will (probably) see that there are not very many states
with that energy (90 eV). One option is to increase the size of your
basis set (more basis funct
Dear All,
I believe this is a basis problem. See below from the archive.
Marty
http://www.mail-archive.com/siesta-l@listserv.uam.es/msg02951.html
On 14/11/2004, at 6:42 AM, Javier Junquera wrote:
Dear Rainer:
When you are working with a non-orthogonal basis set,
as is the case in Sies
Hi 陈阿青,
I also mentioned that siesta may not predict the dispersion of the bands
well.
The optical response in siesta does not include any many body effects. In
the experiment, the thing that is measured is the quasiparticle energy. This
is the electron travelling from an occupied state to an unoc
Hi All,
This email got a little longer than I expected. It is a general description
of how you get to the equations that Siesta uses to calculate the optical
properties, what they mean, and what the problems are with such a method. I
tried to make it accessible to everyone. Please comment with
que
Hi Lin Xiao,
The f-sum rule says the integrated oscillator strength should be equal to
the number of electrons. In siesta, the number of available unoccupied
states is limited by the size of the basis set. Increase DZP to TZP or TZDP,
and the f-sum should improve.
Cheers,
Marty
On 18 January 201
ppreciate your explaining.It really helps a lot.
>> Thx again.
>> xiaolin, from zju
>>
>> 2011/1/14 Marty Blaber
>>>
>>> Hi Lin Xiao,
>>>
>>> At the command line, you must type only:
>>>
>>> optical
>>>
>>>
Hi Lin Xiao,
At the command line, you must type only:
optical
without the Do you want to include a Drude term?
> This is typically needed for metals
> if yes: enter 1, if no: enter 0
and you may enter 1.
Cheers,
Marty
On 12 January 2011 21:52, lin xiao wrote:
> Dears,
> I'm using the op
Hi Aulia,
In general, it is difficult to figure out your problem without the input and
output files.
However, maybe this will help:
In the species block, you must include everything in the file name except
the extension, eg:
%block ChemicalSpeciesLabel
16 C.tm2
26 C.hsc
%endbloc
Hi Magda,
Did you remember to include the
%block GeometryConstraints
routine constr
%endblock GeometryConstraints
in your fdf?
(I only mention because I kept forgetting)
Cheers,
Marty
On 29 January 2010 05:18, Magdalena Birowska wrote:
> Dear siesta users;
>
> I used constr.f routine to im
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