Author Topic: Function for calculating Projected Density of States  (Read 37729 times)

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Offline Anders Blom

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Re: Function for calculating Projected Density of States
« Reply #45 on: May 25, 2010, 10:53 »
The script provided by Nordland is technically correct, but it is not an officially released part of ATK. Moreover, it only represents one possible way of defining the PDOS, and this particular method for limiting the trace can, as it seems, give negative contributions for individual atoms. Anyone that uses unofficial scripts it must exercise due caution and verify the results the best way possible. Actually, this goes for all results from any software package. ATK should never be used as a black box; all results obtained must be verified against each other for internal consistency and checked for physical soundness.

In the upcoming summer release, which is a replacement for both 2010.02 and 2008.10, the PDOS has been implemented has part of the core functionality in ATK.

Offline xhsh

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Re: Function for calculating Projected Density of States
« Reply #46 on: May 25, 2010, 14:12 »
It is true that for all results we should check  the internal consistency and physical soundness.  Obviously,  in this example of Li-H2-Li system, the two H atoms are exactly equivalent, so they should have the same PDOS. This is physical soundness. However, as I have mentioned above, the PDOS of these two atoms are totally different.  This is the problem. I am not arguing about the negative contributions.

Anyway, it is a very good news to hear that a replacement with the PDOS implemented will be released soon. Let's expect for it and thanks a lot.

Offline youngjfly

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Re: Function for calculating Projected Density of States
« Reply #47 on: May 27, 2010, 06:13 »
wonderful jobs.
By the way ,Anders B,you are skillful with Python. ;)

Offline Anders Blom

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Re: Function for calculating Projected Density of States
« Reply #48 on: June 22, 2010, 15:41 »
We have tested this system with the PDOS as implemented in ATK 10.8.b1 (just released!!!), and it gives a much better result (i.e. it is symmetric between the two H atoms).

In the new ATK you can project on any atom(s) you want, and even on angular momenta components. A tutorial is being prepared which demonstrates this really cool feature!

Offline xhsh

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Re: Function for calculating Projected Density of States
« Reply #49 on: July 6, 2010, 03:27 »
It is great!   Is there any news about the replacement for the version 2008.10, please?

Offline Anders Blom

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Re: Function for calculating Projected Density of States
« Reply #50 on: July 6, 2010, 08:56 »
Today or tomorrow we will release 10.8, the final replacement of 2008.10.

Offline Anders Blom

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Re: Function for calculating Projected Density of States
« Reply #51 on: February 22, 2011, 14:47 »
PDOS is now an integrated feature in ATK! Here's how it looks: