Messages

16

General Questions and Answers / OverflowError: (34, 'Numerical result out of range')

« on: November 14, 2018, 04:36 »

This error occurred when I used DFT-1/2 to calculate the transmission spectrum. I don't know how to solve it. Looking forward to your reply. Thank you.
OverflowError: OverflowError: (34, 'Numerical result out of range')
(34, 'Numerical result out of range')
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/DFTHalfUtilities.py", line 353, in calculateSelfEnergyPotential
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/DFTHalfUtilities.py", line 353, in calculateSelfEnergyPotential
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2

17

General Questions and Answers / Re: How to caculate ElectronDiffrenceDensity？

« 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)

18

General Questions and Answers / 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.
 

19

General Questions and Answers / Re: How do I add a dispersion function to an element?

« on: June 5, 2018, 03:51 »

Thanks for your reply . I want to add a dispersion function to some elements to better describe the interaction of electrons.

20

General Questions and Answers / How do I add a dispersion function to an element?

« on: June 2, 2018, 03:33 »

How do I add a dispersion function to an element?Thanks.

21

General Questions and Answers / Re: How to use ATK to correctly analyze the charge layout

« on: January 31, 2018, 12:35 »

Thank you

22

General Questions and Answers / Re: How to use ATK to correctly analyze the charge layout

« on: January 30, 2018, 14:05 »

 Mulliken  charges.Thanks.

23

General Questions and Answers / How to use ATK to correctly analyze the charge layout

« on: January 27, 2018, 12:12 »

How to use ATK to correctly analyze the charge layout