QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Nordland on January 14, 2009, 15:34

Title: Function for calculating Projected Density of States
Post by: Nordland on January 14, 2009, 15:34
Hey everyone!

I did some snooping around - and I managed to create a function that enables the us to calculate the projected density of states using the newest version of ATK.
It requires some very advanced stuff, so I have combined into a small function that looks like all the other nanolanguage functions.
I have attached the file with the function and an example of the usage of it.
It can only calculate the projected density of states onto atoms, not orbitals, but I guess this is a good start :)
You can use just like the builtin calculateDensityOfStates, but it is called calculatedProjectedDensityOfStates and accepts the keyword
projection_atoms being a list of the indices of the atoms of the central region to project onto.
For example projection_atoms =[3,4,5,6]. I have tested that it gives the same density of states as ATK does, if you desire to project onto all the atoms,
so it should be correct.

Please free to use and please comment on it you can use it or have suggestions for modifications.

P.S Added a small script of example of usage.
Title: Re: Function for calculating Projected Density of States
Post by: Roc on January 15, 2009, 02:13
Thanks, Nordland.

Great job! We expect your more pretty works! ;)
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 10, 2009, 13:22
One minor point to note: If you project onto "all" atoms, you do not get exactly the same result as from the built-in function calculateDensityOfStates().

The reason is that in ATK, the definition of "all" atoms in the DOS calculation includes the electrode region as well, while in Nordland's superb PDOS script you are limited to projecting on atoms in the central region.
Title: Re: Function for calculating Projected Density of States
Post by: M.Albert on March 3, 2009, 14:11
  thanks´╝îNorland. But it seems that your function for calculating PDOS is useless in VNL 2008.02.
  And your pdos is really ldos(local density of states).
  Pdos is partial density of states which plots for certain angular momenta on selected atoms,such as s,p,d,f.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on March 3, 2009, 14:54
There are two definitions of "PDOS", which makes it confusing:
In ATK, we use the label LDOS (local DOS) for the real-space projection of the DOS...
 
Projecting on individual angular momenta cannot easily be done by just writing a NanoLanguage script like the one in this post, but it is something that may become available in future releases.

Since the script uses undocumented features of the NetCDF file format and internal ATK commands, there is no guarantee that the script works for a particular version. It is probably designed to work with the latest release (2008.10).
Title: Re: Function for calculating Projected Density of States
Post by: Nordland on March 3, 2009, 15:44
  thanks´╝îNorland. But it seems that your function for calculating PDOS is useless in VNL 2008.02.
  And your pdos is really ldos(local density of states).
  Pdos is partial density of states which plots for certain angular momenta on selected atoms,such as s,p,d,f.

Hey Albert.

I don't have access to VNL 2008.02, but you are properly right since I have never tested it in VNL 2008.02.

I would like to generalize the script into projection into certain orbitals, but I have not found a way to do it yet - and I don't have a clue on how to do it :|
Title: Re: Function for calculating Projected Density of States
Post by: M.Albert on March 5, 2009, 04:34
  Hi,Nordland!
  I just have installed ATK 2008.10 .Your function for calculating PDOS is very good !
  But I think you should delete "from projected_density_of_states import *
" in your lih2li example. Because there is no such module in ATK .
  Excellent job ,thank you!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on March 5, 2009, 07:50
If you remove that line the script doesn't work. It is needed to give access to the function calculateProjectedDensityOfStates(), provided by the file projected_density_of_states.py. "import" statements are not only related to the built-in functionality in ATK, but also allows you to extend the functionality with customized modules/script, like this example shows.
Title: Re: Function for calculating Projected Density of States
Post by: Nordland on March 5, 2009, 11:27
As Dr. Anders Blom says, you need to download the functionality in form of the file projected_density_of_states.py,
and place it in the same directory as the file you are going to use it with.

So in this case the example.py and projected_density_of_states.py must be placed in the same directory.
Title: Re: Function for calculating Projected Density of States
Post by: M.Albert on March 5, 2009, 13:57
I put example.py and projected_density_of_states.py in the same directory,and draged example.py to "Job Manager" ,then
an error appeared.

Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/users/yanmi/appdata/local/temp/tmppkiqut.nl
Traceback (most recent call last):
  File "c:/users/yanmi/appdata/local/temp/tmppkiqut.nl", line 2, in ?
    from projected_density_of_states import *
ImportError: No module named projected_density_of_states
Terminated Abnormally
 
I have tried sveral times ,the same. I don't know why. I wish you can help me.THANK YOU!


Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on March 5, 2009, 14:21
Nordland's reply says that you should place the file "in the same directory as the file you are going to use it with". However, when you drop your script on the Job Manager, your main script is in c:/users/yanmi/appdata/local/temp/ (as the error message says).

You have a couple of way to resolve this.


Code: [Select]
import sys
sys.path.append("c:/users/yanmi/")

I assumed that projected_density_of_states.py is located in c:/users/yanmi/; adjust to reflect the correct location.
Title: Re: Anders Blom
Post by: M.Albert on March 6, 2009, 04:04
Hey ,Anders Blom ,you are right. All your three ways worked!  :D
  I really appreciate your help!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on March 13, 2009, 21:48
Also see http://quantumwise.com/forum/index.php?topic=64.msg684#msg684 for a fourth - and perhaps even better - way to handle the import issue, without adding any code to the scripts (method B on that page).
Title: Re: Function for calculating Projected Density of States
Post by: alan on October 19, 2009, 03:45
Hi,
  I want to calculate the spin dependent Projected Density of States.how can i modify the script of the Density Of States:
f = open('pdos.dat','w') 
import numpy
projecte_density_of_states = calculateProjectedDensityOfStates(
    self_consistent_calculation = scf,
    projection_atoms =[11,18],
    energies = numpy.arange(-1.0, 1.0+0.1, 0.01)*electronVolt,
    brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters((1, 1)),
    green_function_infinitesimal = 1.0e-5*electronVolt
)

energies = projecte_density_of_states.energies()
pdos = projecte_density_of_states.projectedensityofstates()
if len(pdos.shape)==2:
    # spin-polarized
    print '                    Projected Density of states'
    print 'Energy (eV)     Spin-up       Spin-down'
    print '------------------------------------------'
    for i in range(len(energies)):
        print "%g\t%g\t%g\n" % ( energies.inUnitsOf(eV),
            pdos[0,i].inUnitsOf(eV**(-1)),pdos[1,i].inUnitsOf(eV**(-1)) )
        s = '%g\t%g\t%g\n' % ( energies.inUnitsOf(eV),
            pdos[0,i].inUnitsOf(eV**(-1)),pdos[1,i] .inUnitsOf(eV**(-1)))
        f.write(s)
else:
    print 'Energy (eV)    Projected Density of states'
    print '-----------------------------------'
    for i in range(len(energies)):
        print "%g\t%g\n" % ( energies.inUnitsOf(eV**(-1)),pdos )
        s = '%g\t%g\n' % ( energies.inUnitsOf(eV**(-1)),pdos )
        f.write(s)
f.close()
i have replaced the Density Of States with Projected Density of States.but it does not worked.i want to know how can i deal with the red part i indicated in the script above.
Title: Re: Function for calculating Projected Density of States
Post by: Nordland on October 19, 2009, 11:57
The red line should simply be:
pdos = projecte_density_of_states.densityOfStates()

I know that the lines says density of states, but it is the projected density of states that gets return.
I know it is a little misleading, but the script is a tweak of the original implementation.

Changing this line, and everything should work fine.
Title: Re: Function for calculating Projected Density of States
Post by: alan on October 20, 2009, 03:27
thanks a lot.
Title: Re: Function for calculating Projected Density of States
Post by: yangzw1985 on October 27, 2009, 10:47
Hi, I have download the two .py file and put it in the correct place. I draged the example.py file to job manager panel, the follow error occur:

C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
  File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
    scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally

Can anyone tell me the reason, and how to solve it ?

thanks!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on October 27, 2009, 12:19
The reason for this message is that the script executes in c:/docume~1/eric(2)/locals~1/temp/ but most likely your file lih2li.nc is not in that directory. So, you need to specify it with full path.

It's a bit unfortunate that the error message for "file not found" appears to indicate that the file is found but is invalid. The reason issue here is, however, that the nc file is simply not found.
Title: Re: Function for calculating Projected Density of States
Post by: yangzw1985 on October 27, 2009, 14:54
Thank you Anders Blom! first, I have placed the two files in a new directory, the error just like the foregoing post:

Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
  File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?   (just like this, because I can not got the exact error)
    from projected_density_of_states import *
ImportError: No module named projected_density_of_states
Terminated Abnormally

So i follow your suggestion and copy the file projected_density_of_states.py to the "temp" directory, and I got my post error.

C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
  File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
    scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally


Now, from what you have said, the nc file is simply not found. I just download the two .py file. And I also don't know where is the lih2li.nc file. Now, if I want to perform the calculation, do I have to amend the example.py file?

As far as I know, when we running the calculation, the NC file should be generated automatically. How can I put the nc file in the temp directory? The only way may change the example.py file. Is it right to change the :scf = restoreSelfConsistentCalculation('lih2li.nc') into scf = restoreSelfConsistentCalculation('c:/docume~1/eric(2)/locals~1/temp/lih2li.nc')?

thank you!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on October 27, 2009, 15:02
Don't bother with putting files in the temp directory, you will just forget to move them back out from there later ;)

Assuming that you are doing mostly everything from within VNL, the easiest way is:


So, if you don't know where the NC file is, the easiest way is to rerun the initial calculation (it's quite fast, in this case, after all), taking the first point about into account. (You may find the NC file in temp, if you're lucky; in that case, just copy it out of there to a more convenient location.)

Then, run the PDOS analysis, with something like

Code: [Select]
scf = restoreSelfConsistentCalculation('c:/my_calculations/lih2li.nc')

Of course the directory name c:/my_calculations is just a suggestion, you can use something more relevant in My Documents instead, as you prefer. Do note however that forward-slashes "/" must be used instead of "\" as is "normal" on Windows.
Title: Re: Function for calculating Projected Density of States
Post by: yangzw1985 on October 28, 2009, 10:32
Hi,Anders Blom! thank you for your reply!

I have read your answer lots of times, however, I can not solve the problem. Because I can not understand your reply about the "initial calculation". I don't understand what does the initial calculation stands for?

As you can see, I just download the two .py file given by Nord land. I didn't perform any calculations.

Now, you can assume that I have not do anything, and just have the two download .py files and installed the ATK/VNL 2008.10. If I want to perform the calculation, can you tell me what steps should I do?

Please do not laugh at my weak understanding ability. I just want to learn the method about how to calculate the PDOS.

Thanks you very much!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on October 28, 2009, 10:42
The general approach to compute something in ATK can be divided into two steps:

1. A self-consistent calculation of the system. This is the "initial calculation" I referred to, and it's always necessary. It produces the checkpoint file (NC file), which contains the converged state of the calculation, or the self-consistent density matrix on a technical level.

2. Analysis. This is where you actually compute things, observables, like a spectrum, the current etc. When you set up the calculation in VNL it might appear that you go directly to this step, but in reality the first step is always involved. And, sometimes it's actually better to separate them, since the second step can be performed independently afterwards, provided you have saved the checkpoint file in step 1.

Therefore, in your case, the work-flow should be

1. Set up and perform the self-consistent calculation of the Li-H2-Li two-probe system, as described in detail in the manual, without bothering to compute any "analysis! quantities. That is, just make sure to save the checkpoint file at a well-known location (say, "C:/my_calculation/lih2li.nc") on the "Self-consistent calculation" tab in the NanoLanguage Scripter, but don't select anything on the "Analysis" tab.

2. Enter the relevant path of the checkpoint file into the PDOS analysis script, and run it.

This is specifically needed for the PDOS calculation since this feature is not offered directly in VNL, but it works very generally too.

Note, however, that the PDOS is not the only thing you will be interested in computing, so you also need to consider how to obtain the transmission spectrum etc. This is easier in a sense, since you can just select them in VNL (and perhaps you have already covered this point). The important thing this discussion adds is to always take care where the NC file ends up, so you can use it later to restore the converged state, rather than recompute it.

Title: Re: Function for calculating Projected Density of States
Post by: yangzw1985 on October 28, 2009, 15:26
Thank you, Anders Blom! This error has been solved.

Now, I have calculate the Projected densities of states and densities of states for the lih2li two probe model. Attached is the calculated results. By comparing the calculated results, it seems that they are very similar in shape.
Two peaks are shown in both Figure at the same energy points.

I want to know, from the calculated results, what is the main difference between the two Figures. In other words, what is the main difference between PDOS and DOS? Does the calculated results show the main difference?

Thank you for your patient reply! Good job!
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on October 28, 2009, 20:15
For this relatively simple system, the physics is pretty trivial to understand. You have a broad background which is the DOS of Li (just the bandstructure of the metal), and superimprosed on this we see some molecular states from H2, which in fact correspond to the HOMO and LUMO (one above and one below the Fermi level). This would be even more evident if you only projected onto the two hydrogen atoms, I think you have projected onto all the atoms in the central region, perhaps? If not, the broadening and background just show how strongly the molecule has hybridized with the chain.

Tip: If you post images in PNG format they can be viewed directly in the browser.
Title: Re: Function for calculating Projected Density of States
Post by: jdgayles16 on January 21, 2010, 20:03
Hi,
I used this script to calculate the DOS for a molecule and I get  a few values that are negative, is that possible, or did I do something wrong?


# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV)   DOS (1/eV)
        -1.00      -0.0034
        -1.00      -0.0034
        -0.99      -0.0034
        -0.99      -0.0028
        -0.98       0.0129
        -0.98      -0.0021
        -0.98      -0.0027
        -0.97      -0.0028
        -0.97      -0.0029
        -0.96      -0.0029
        -0.96      -0.0028
        -0.96      -0.0028
        -0.95      -0.0027
        -0.95      -0.0027
        -0.94      -0.0026
        -0.94      -0.0025
        -0.94      -0.0023
        -0.93      -0.0022
        -0.93      -0.0020
        -0.92      -0.0017
        -0.92      -0.0014
        -0.92      -0.0011
        -0.91      -0.0006
        -0.91      -0.0000
        -0.90       0.0007
        -0.90       0.0018
        -0.90       0.0033
        -0.89       0.0057
        -0.89       0.0097
        -0.88       0.0181
        -0.88       0.0469
        -0.88      35.3636
        -0.87      64.2922
        -0.87      81.2093
        -0.86      93.0420
        -0.86     101.7001
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on January 21, 2010, 20:22
A negative DOS can occur as a result of a finite value of the imaginary part of the Green's function. Lowering it should give smaller (absolute) negative values, but you cannot set it to zero to make the negative values disappear completely. For all practical purposes a negative DOS should be considered as if it were zero.
Title: Re: Function for calculating Projected Density of States
Post by: Sabrina on February 5, 2010, 08:01
Dear Dr. Anders Blom
 I have used this script, it is a wonderful job. But I don't know the unit of the PDOS. Speak franklly, I didn't know many units of the physical qualities in ATK. Could you guide me?
 Thank you .
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 5, 2010, 09:12
First of all, the credit goes to Nordland who made the clever modification :)

The unit of DOS is in general not very important, since one rarely is interested in comparing the DOS of two different structures on an absolute scale. Therefore you will almost always see the DOS presented in "arbitrary units".

However, the DOS and PDOS in ATK sure enough has a unit, it's 1/eV. You should see this from printing the returned data. However, one should also take into account that the DOS is normalized by the total volume. But this normalization factor is more or less arbitrary, and thus it is, again, the relative numbers that matter, and you cannot really compare the values of the DOS of two systems.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 5, 2010, 09:13
Which other units are difficult? We have tried to special care to precisely avoid unit problems by having all units explicit, that is there are no physical quantities for which the units are implicit; whenever a length appears and you print it, it will say e.g. 4 Angstrom, not just 4, and so on. For more information, see http://quantumwise.com/documents/manuals/ATK-2008.10/ref.units.html.
Title: Re: Function for calculating Projected Density of States
Post by: Sabrina on February 6, 2010, 13:30
Hello Dr. Anders Blom
 I use this script,but I want to get the more precision value of the x-axis(energy), how I modify this script?
Thanks a lot.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 8, 2010, 00:14
The statement

Code: [Select]
pdos = calculateProjectedDensityOfStates(scf,numpy.arange(-3,3.01,0.01)*Units.eV,
                                         projection_atoms = projection_atoms)

explicitly specifies the energy spacing between points (0.01 eV in this case).
Title: Re: Function for calculating Projected Density of States
Post by: Sabrina on February 8, 2010, 07:25
But I want to fix the 0.001 eV between the two points. Is it impossible?
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 8, 2010, 07:50
Code: [Select]
pdos = calculateProjectedDensityOfStates(scf,numpy.arange(-3,3.01,0.001)*Units.eV,
                                         projection_atoms = projection_atoms)
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on March 31, 2010, 10:54
Hello, Dear Anders Blom and Nordland,

About this script, I want to report one problem.

Still for the Li-H2-Li example that we always take, when I calculate the PDOS for the atom list [0,1,2,3,4,5,6,7], we really get exactly the same result by this script as by the function calculateDensityOfStates(). However, when I calculate the PDOS for the 3rd and 4th (which are the first and the second H atoms) separately, I get a very strange result.  These two atoms are equivalent, thus their PDOS should be the same. However, from the calculations with this script,  it is not the same at all. It is totally different. What's more, one is positive, while the other is always negative!  Please see the attached figure. I do not think the negative PDOS in the whole energy range is caused by the small imaginary part in the Green's function. Are there any problems with my calculations? Or could you try it, please? 

Thank you very much.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on April 1, 2010, 04:45
If you calculate the PDOS of each atom individually, and sum them up, do you get the total DOS of atoms 0 to 7?
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on April 1, 2010, 09:27
Yes. When I sum them up, I can get exactly the same result as the total DOS.  The output of each atom, the total DOS and the comparison of them are attached.

Does it mean that the projected DOS obtained in this way might be wrong?
Title: Re: Function for calculating Projected Density of States
Post by: Nordland on April 5, 2010, 16:33
I am unable to open your eps files.

Can you save them in PDF or PNG or JPEG so my humble windows machince has a chance of opening without installing 10 programs ? :)
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on April 6, 2010, 03:10
OK. These are the pdf and png formats of the figure.
Title: Re: Function for calculating Projected Density of States
Post by: Nordland on April 7, 2010, 09:47
I have gone through the formula's and inspect the code to see if I could spot any problem.
The formula looks to be implemented correctly, and the code seems to be bug-free on this point.

What we need to find out, is it allowed for the density of states to be negative when we perform a limited trace?
Even though it is rare, the Mulliken population can be negative when projected onto atoms, while the entire trace must be
positive.

Can you share your input files with me so I can rerun the exactly the same system as you?
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on April 7, 2010, 10:50
These are the input files I used. In fact, they were simply copied from the ATK "examples" directory.

Whether it can be negative or not is just one thing.  Another thing is that the two equivalent H atoms should have the same DOS. But actually completely not.
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on April 15, 2010, 03:22
Any furthr comments on this topic?
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on April 16, 2010, 16:44
Sorry, no. Only that I've tested the same setup, and I get the same result.
Title: Re: Function for calculating Projected Density of States
Post by: eastnobil on April 27, 2010, 07:06
The "lih2li.nc"," projected_density_of_states.py" and "example.py" have been placed in the same directory. And the "example.py" file has been runned on ATK SE2010.02. The error message appears as following.
Code: [Select]
Traceback (most recent call last):
  File "c:\docume~1\fanghui\locals~1\temp\8573268483295537.py", line 1, in <module>
    from ATK.TwoProbe import *; import numpy
ImportError: No module named ATK.TwoProbe
NanoLanguageScript execution failure
How to deal with this situation?
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on April 27, 2010, 08:51
ATK 2010.02 uses slightly different keywords, so there's no "TwoProbe" module anymore. Instead, use

Code: [Select]
from NanoLanguage import *

Do note, however, that you will need to modify other parts of the code as well; the scripts are not compatible. Your best option is actually to rebuild it from scratch in VNL or by hand. You can find the Li-H2-Li example still in the manual (http://quantumwise.com/documents/manuals/latest/VNLTutorial/chap.lih2.html).
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on May 24, 2010, 03:15
Hello,

PDOS is a very important and very general analysis tool for ab initio calculations. It is very strange that ATK does not provide it.

The results from this script of Nordland are wrong.  However, many people might be using it for scientific research.  It is a serious problem. I hope the development team will work out a correct script to realize it ASAP.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom 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.
Title: Re: Function for calculating Projected Density of States
Post by: xhsh 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.
Title: Re: Function for calculating Projected Density of States
Post by: youngjfly on May 27, 2010, 06:13
wonderful jobs.
By the way ,Anders B,you are skillful with Python. ;)
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on June 22, 2010, 15:41
We have tested this system with the PDOS as implemented in ATK 10.8.b1 (just released (http://quantumwise.com/publications/news-archive/53)!!!), 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!
Title: Re: Function for calculating Projected Density of States
Post by: xhsh on July 6, 2010, 03:27
It is great!   Is there any news about the replacement for the version 2008.10, please?
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on July 6, 2010, 08:56
Today or tomorrow we will release 10.8, the final replacement of 2008.10.
Title: Re: Function for calculating Projected Density of States
Post by: Anders Blom on February 22, 2011, 14:47
PDOS is now an integrated feature in ATK! Here's how it looks: