QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dong0216 on August 2, 2018, 14:36

Title: How to caculate ElectronDiffrenceDensity？
Post by: dong0216 on August 2, 2018, 14:36

Dear all：
          I have a question about ElectronDiffrenceDensity.I caculate  the ElectronDiffrenceDensity   using    optimized nc file, but  the  results look  like unoptimized  configuration electrondensity. I do not know why.
        Thanks.
 

Title: Re: How to caculate ElectronDiffrenceDensity？
Post by: Ulrik G. Vej-Hansen on August 2, 2018, 14:56

Please attach the script(s) you are using.

Title: Re: How to caculate ElectronDiffrenceDensity？
Post by: dong0216 on August 3, 2018, 11:32

Thanks for your reply.  This  is  my  script.
                          [ 0.247608657572,  0.478838479577,  0.067606299506],
                          [ 0.500000000002,  0.581299876116,  0.392385497312]]
# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# -------------------------------------------------------------
# Analysis from File
# -------------------------------------------------------------
bulk_configuration = nlread('H4-V.nc', object_id='gID001')[0]

# -------------------------------------------------------------
# Electron Difference Density
# -------------------------------------------------------------
electron_difference_density = ElectronDifferenceDensity(bulk_configuration)
nlsave('ElectronDifferenceDensity-H4-V.nc', electron_difference_density)

Title: Re: How to caculate ElectronDiffrenceDensity？
Post by: mlee on August 3, 2018, 13:05

I think you red the initial configuration.
If you want to analyze the optimized configuration, you need to read the optimized configuration from the calculated your nc file.
Can you change your configuration?
bulk_configuration = nlread('H4-V.nc', object_id='gID001')[-1]