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General Questions and Answers / Re: Spin polarized I-V curve plotting

« on: December 14, 2013, 07:10 »

is it possible extracting transmisstion spectra for both spin up and down from transmission analyzer part?
how is it possible extracting from IVcurve calculation I_up and I_down?

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General Questions and Answers / Spin polarized I-V curve plotting

« on: December 11, 2013, 08:11 »

Dear ATK users,
How can I plot the I-V curves for both spin up or down states in ATK.13.8 after full IV calulations? it seems that the I-V analyzer show in default state the up spin I-V results . Also it seems the transmission analyzer show in general properties the total current only in different bias voltages.

Thanks

3

General Questions and Answers / Re: how can I extract XYZ from each MD step?

« on: November 12, 2013, 08:16 »

Dear Prof. Nordland,

The following error is seen:

<module>
md.writeToXYZ("export.xyz")
AttributeError: 'list' object has no attribute 'writeToXYZ'

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General Questions and Answers / how can I extract XYZ from each MD step?

« on: November 10, 2013, 08:32 »

Dear ATK users,

is it possible to extract some date such as XYZ of the atomic structure from
each arbitrary step of MD calulation in ATK13.8?
it seems that the option of "export to clipboard" has been considered for this aim. But how does it work?
when i try to add MD configuration from clipboard in builder, there is nothing for showing?

Regards

5

General Questions and Answers / ATK Cube file doesn't work properly or is not standard!

« on: October 30, 2013, 14:08 »

Dear ATK developer,
I have examine the recent ATK released version (13.

for comparison with OpenMX code results.
As you know it is very important to estimate the distribution of the wave functions ( such as the HOMO or LUMO states) on the lattice structure or molecules.
it seems that the ATK exported eigenstates as an cube file is not standard (please open a ATK cube file with Gaussian view or VESTA). The ATK cube files can not show the atomic structures and wave function distribution simultaneously (such as Gaussian or OpenMx output cube files).

I think it is not too difficult adding new codes for showing atomic structure beside wave or density distribution on the structure simultaneously.
please see the below link:
(Gaussian Cube Files)
http://paulbourke.net/dataformats/cube/

6

General Questions and Answers / band structure for up or down spin states separately

« on: May 24, 2013, 10:41 »

Dear atk users
is it possible to extract Spin up or spin down band structure from a specified "nc" file, separately?
how can i use evaluate(spin) for this subject?
is there a phyton script for extracting data and ploting band structure for up or down spin separately?

thanks

7

General Questions and Answers / DFTB sulfur problem

« on: June 10, 2012, 09:10 »

when I run a slater-koster calculation for a material containing Zn, S and H atoms,
I see an error:

File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 471, in update
File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 141, in _update
File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 129, in _upgrade
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\SlaterKosterCalculator.py", line 230, in _customUpgrade
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Builders\AbstractSlaterKosterBuilder.py", line 24, in loadAndCheckBasis
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 70, in table
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 151, in __load
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 506, in _readOnsiteParameters
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 1279, in readDFTBOnsiteParameters
File ".\zipdir\NL\Calculators\HuckelCalculator\Parameters\OnsiteShifts.py", line 73, in __call__
NL.ComputerScienceUtilities.Exceptions.NLValueError: No parameters present for element Sulfur in data base ae.

I did not select any Huckel parameter in this calculation while the ATK automatically recall the HuckelCalculator!

Please help me to find the solution.

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