>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
