dear siesta users ,
i am finding the band structure of Hg and i have chosen below high symmetry
point for calculating rhombic structure of Hg , Is it proper please help me
siesta users......
%block BandLines
1 0.000 0.000 0.000 \Gamma # Begin at gamma
10 1.000 0.000 0.000 P # 10 points from gamma to P
10 0.500 -0.500 0.500 Z # 10 points from P to Z
20 1.500 1.500 1.500 Q # 20 points from Z to Q
40 0.000 0.000 0.000 \Gamma # 40 points from Q to gamma
10 0.500 -0.500 0.500 F # 10 points from gamma to F
20 0.000 -1.000 -1.000 P1 # 20 points from F to P1
10 -0.500 -1.500 -1.500 Q1 # 10 points from P1 to Q1
20 0.500 0.000 0.000 L # 20 points from Q1 to L
20 0.500 -0.500 0.500 Z # 20 ponits from L to Z
%endblock BandLines
On Tue, Aug 11, 2015 at 7:43 AM, 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, Pakistan
> http://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 ProjectedDensityOfStates
>
> I 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.
>
> Regards
> Fei Mao
> USC
>
>
>
>
>
>
>
