[Pw_forum] projected density of states

[William Parker]

Dear Uri,

Since I am the responsible party for those data, I want to emphasize that the lack of smoothness in the ABINIT PDOS only shows my clumsiness with ABINIT, not any intrinsic difference.   The GPAW data is merely to compare how a different wave function and pseudopotential source compares in PDOS for the same system. Please do not read too much into the difference in smoothness.

Xiaochuan is right that its the broadening parameters making the difference here. In Quantum ESPRESSO, I know how to control the smoothing during the post processing (see: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#degauss) whereas in ABINIT I do not.

My purpose in comparing those data was to see that I got the same basic outline in the PDOS between the two codes using the same pseudopotential and other parameters as close as I could get them.  

--William

*********************************************************
  William D. Parker              phone: +1 (630) 252-3388
  Argonne Scholar
  Argonne Leadership Computing Facility
  Building 240, Office 1-D.16
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
  U.S.A.
*********************************************************



On Mar 10, 2015, at 8:09 AM, xiaochuan Ge <ustc.scgyer at gmail.com>
 wrote:

> Dear Uri, the smoothness may only be due to the choice of broadening function and the broadening parameters.
> 
> ===================
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory 
> ===================
> 
> On 10 March 2015 at 05:25, Uri Argaman <argamanu at post.bgu.ac.il> wrote:
> Dear QE users and devalopers
> In the website:
> https://wiki.alcf.anl.gov/wparker/index.php/Platinum_projected_density_of_states
> I see a very interesting comparison between Quantum Espresso, ABINIT and GPAW. It can be seen that Quantum Espresso produced a very smooth projected density of states. Why does it happens? and why there is a significant difference between the different codes?
> In addition, it is strang that quantum espresso produced not smooth total DOS that have sharp picks
> (like in this publication: http://iopscience.iop.org/2053-1591/2/1/016505/) but the PDOS is smooth.
> Thank you in advance
> Uri Argaman
> Materisl Engineering Depantment
> Ben-Gurion University
> Israel
> 
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