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QuantumATK => General Questions and Answers => Topic started by: Steven on May 8, 2017, 09:50

Title: DOS CALCULATION ERROR
Post by: Steven on May 8, 2017, 09:50

Sir
             I run a DOS calculation on the given script given below . I got an error which is in the log file. Please point me out the mistakes. Is it the problem with memory.? I have run a similar script with 25p.c Aluminium calculated with a different Density cut -off and in that, there is no error.

Title: Re: DOS CALCULATION ERROR
Post by: Anders Blom on May 8, 2017, 18:05

Well, the log file says MemoryError, so yeah, that's the problem.
You have a lot of k-points and a lot of atoms. Try setting

save_partial = False

inside DensityOfStates call

Note that you do not need to rerun your entire script. Just read the converged calculation from the NC file and just run

Code: python

bulk_configuration = nlread('GaN25-Al75.nc', BulkConfiguration)[-1]

# -------------------------------------------------------------
# Density Of States
# -------------------------------------------------------------
kpoint_grid = MonkhorstPackGrid(
    na=15,
    nb=15,
    nc=15,
    )

density_of_states = DensityOfStates(
    configuration=bulk_configuration,
    kpoints=kpoint_grid,
    energy_zero_parameter=FermiLevel,
    bands_above_fermi_level=None,
    save_partial = False,
    )
nlsave('GaN25-Al75.nc', density_of_states)
nlprint(density_of_states)

Title: Re: DOS CALCULATION ERROR
Post by: Steven on May 8, 2017, 19:37

Thank you so much Sir.. :)