Author Topic: How to caculate ElectronDiffrenceDensity?  (Read 766 times)

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Offline dong0216

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How to caculate ElectronDiffrenceDensity?
« 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.
 

Offline Ulrik G. Vej-Hansen

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Re: How to caculate ElectronDiffrenceDensity?
« Reply #1 on: August 2, 2018, 14:56 »
Please attach the script(s) you are using.

Offline dong0216

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Re: How to caculate ElectronDiffrenceDensity?
« Reply #2 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)

Offline mlee

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Re: How to caculate ElectronDiffrenceDensity?
« Reply #3 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]