Dear Vaghela,
Can you tell me the interaxial angles of the unit cell of your
rhombohedral Hg, which is an important quantity to determine the k path.
Fei
在2015-08-11，Mayuri Vaghela <[email protected]> 写道:
-----原始邮件-----
发件人: Mayuri Vaghela <[email protected]>
发送时间: 2015年8月11日 星期二
收件人: [email protected]
主题: Re: [SIESTA-L] The problem of DOS and PDOS calculation
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
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.
Regards
Fei Mao
USC
