QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 3, 2015, 03:12

Title: export DOS from large nc file; set pressure in bulk calculation in DFT engine
Post by: fangyongxinxi on May 3, 2015, 03:12

Dear, I have two question when I use atk2014.

the first one is:
my system is 500 atoms, after calculation, i want to get the total dos and  dos of single atom, the problem is I just can get the total dos, can not get the dos for single atom. (as the attachshow). there is no calculation model in the right corner, so I can not choose single atom; even I set the "atom index", I can still not get the dos for the choosed index atom.

I guess the reason is that my system is too big (because for small system, there is no problem). So, is there a script to export the dos for single atom ? like:
dos = export_dos('*.nc', atom_index(1,2,3,)) ?

the second question is:
In some other softwares, like vasp, I can optimize the bulk system with pressure (eg, 2oGPa) with DFT calculation engine. Now, it is possible to do the similar thing in atk2014? I checked the "optimizeGeometry", find no pressure.


Thanks for you time.

Title: Re: export DOS from large nc file; set pressure in bulk calculation in DFT engine
Post by: Umberto Martinez on May 4, 2015, 13:46

Is the file 1_0.nc present in the F:/mgo_opt/oo/ directory ? Does it actually contain a valid configuration?
You can still click on the "..." button on the right side and select the nc file containing the corresponding cofiguration (the one that you used to calculate the DOS analysis).
If nothing of this work, please provide more details of your machine and VNL installation.

About the script, check the Reference Manual under projection list to be used with the evaluate() method of the DOS analysis:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.projectionlist.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.densityofstates.html

very briefly:

Code: python

DOS = nlread('filename.nc', DensityOfStates)[-1]
projection_list = ProjectionList(.....)
PDOS = DOS.evaluate(projection_list = projection_list)

Finally, you will be able to do an optimization under pressure with the next release, ATK 2015.