Dear Fei,Good that you have solved your problem.Well, the peak width (an
energy) is for broadening the eigenvalues. You can choose any number and plot
the DOS to see how it looks like. It is for broadening, so it will affect the
shape of your DOS. You can play with it and plot your DOS for different values
of broadening for the same k-points.
The number of points are just the number (number of points in the energy
window) to connect two points in numerical integration. In the language of
numerical methods, if you use large number of points then your function (in
this case your DOS) will be like a curve, and if you use very small number then
it will look like a line. We do the same when we plot the band structure. You
can also play with it.Regards,Gul
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistanhttp://www.qau.edu.pk/profile.php?id=818020
On Tuesday, 11 August 2015, 7:16, 毛飞 <[email protected]> wrote:
>Dear Rahman Thank you for you kind reply, and your suggestion works!
>Can you explain to me why, is there any relationship or requirement for
>choosing the peak width and the number of points in the energy window in the
>block definition. Regards Fei
在2015-08-11，Gul Rahman <[email protected]> 写道:
-----原始邮件-----
发件人: Gul Rahman <[email protected]>
发送时间: 2015年8月11日 星期二
收件人: "[email protected]" <[email protected]>
主题: Re: [SIESTA-L] The problem of DOS and PDOS calculation
Try something like this%block ProjectedDensityOfStates
-25.00 20.00 0.100 1500 eV
%endblock ProjectedDensityOfStates
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistanhttp://www.qau.edu.pk/profile.php?id=818020
On Monday, 10 August 2015, 18:38, 毛飞 <[email protected]> wrote:
Dear Siesta Developers and Users I am trying to calculate DOS and PDOS. To
calculate both I add a block label in the input file, such us:%block
ProjectedDensityOfSTates -10.0 10.0 0.05 700 eV%endblock
ProjectedDensityOfStatesI obtain two output files SystemLabel.DOS and
SystemLabel.PDOS. However, the *.DOS is totally empty, and the content in the
*.PDOS is, <pdos><nspin>1</nspin><norbitals> 18</norbitals><energy_values
units="eV"></energy_values> It is strange, I cannot understand these results,
and I have searched the mail archive of Siesta, but I don’t find the
explanations to this problem. Dose anybody encounter the problem before? I am
using the version of siesta-3.2-pl-5. RegardsFei MaoUSC
