error when calculate scf of LaMnO3

[clark]

when I make a scf calulation of LaMnO3 using the newest version of atk 10.8.2 , the error occured:
"GGABasis.Lanthanum_SingleZeta,
AttributeError: 'module' object has no attribute 'Lanthanum_SingleZeta'
NanoLanguageScript execution failure"
can anyone help me?

[Anders Blom]

We're sorry, there is no support for this element right now.

[clark]

thanks for reply ,I come back to atk 2008.10 as well, but I can't calculate PDOS for bulk

[Anders Blom]

The reason we cannot support it is rather technical, and not really related to ATK (believe it or not...).

There is a workaround, however. Using the two attached scripts you can actually calculate a normal La bulk crystal with ATK 10.8. I trust you can read Python enough to understand how to modify them to run your crystal instead. It will require some copying and pasting

[zh]

Additional comment:
LaMnO3 is one of typical materials with strongly correlated effect. The LDA/GGA may not properly describe the ground states of this compound. The methods beyond LDA/GGA are needed.

[clark]

The reason we cannot support it is rather technical, and not really related to ATK (believe it or not...).

There is a workaround, however. Using the two attached scripts you can actually calculate a normal La bulk crystal with ATK 10.8. I trust you can read Python enough to understand how to modify them to run your crystal instead. It will require some copying and pasting

Thank you very much! It worked

[clark]

Additional comment:
LaMnO3 is one of typical materials with strongly correlated effect. The LDA/GGA may not properly describe the ground states of this compound. The methods beyond LDA/GGA are needed.

Thanks for your comment. I just want to inspect the band structure of it ,because it is the parent of many other manganates

[clark]

I have calculated transmission coefficients and transmission eigenvalues for a two-probe system, I found transmission coefficient and the sum of transmission eigenvalues are not equal at (0.0, 0.0) k-point, one is 8.59771e-11 and the other is 2.10421766e-13. I then calculated the two values at other k-points, some k-points they are equal and some are not,but the difference is small.
Why they are different?

[zh]

The possible reasons have been already pointed out in the manual. Please see the notes in the usage of "calculateTransmissionEigenvalues()":
http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatetransmissioneigenvalues.html

[nori]

I have calculated transmission coefficients and transmission eigenvalues for a two-probe system, I found transmission coefficient and the sum of transmission eigenvalues are not equal at (0.0, 0.0) k-point, one is 8.59771e-11 and the other is 2.10421766e-13. I then calculated the two values at other k-points, some k-points they are equal and some are not,but the difference is small.
Why they are different? Smiley

Such small values should be regarded as "0" and the very little difference comes from numerical error.
That's why transmission coefficient and the sum of transmission eigenvalues at (0.0, 0.0) k-point are equivalent physically.

[clark]

I change the parameter green_function_infinitesimal in function calculateTransmissionCoefficients() from default to 1.0e-10ev then the two values are equal. So I think this difference maybe comes from numerical error.