K-resolved Device dos

[cca_rmv]

Is it possible to calculate the k-resoved device DOS at some given some specified energy just as transmission? It in many case would provide direct interpretation of the transmission and would be very useful. The same question was posed few years back and my understanding is, it was added in wishlist (http://quantumwise.com/forum/index.php?topic=1298.0#.Uhkupz8bi7g).  If it is not developed yet, would you please guide me how I can obtain such quantity?

[kstokbro]

We average over the k-point, so the information is lost in our current analysis object.
We need to introduce a new analysis object where this information is kept.
 I have put it on our backlog.

[kstokbro]

I have made a special script for you:
atkpython alo.py
This will generate a device configuration in the file alo.nc

atkpython kdos.py
This will calculate the k-point resolved DOS at one energy. Check the script for how it works and parameters that can be set. The data will be saved in kdos.nc

atkpython kdos_plot.py
Will read and plot the data in kdos.py

The scripts are quick prototypes, there are no parameter checks, so use them with care.
However, they illustrate our powerful API which we plan to document and make public such that it is easy for a user to generate such scipts

[ramkrishna]

Dear Sir,
    Is it possible to extract data from this script in a format like [kx - ky - DDOS]? It will be very much helpful then.

Thanks
Ramkrishna

[ramkrishna]

Dear Sir,
    I was trying to extract data by the following command in kdos_plot.py

for k, e in zip(K_A, K_B, T_uu): 
    print K_A,K_B, e

but it is giving an error,

Traceback (most recent call last):
  File "/tmp/4443785749120040.py", line 40, in <module>
    for k, e in zip(K_A, K_B, T_uu): 
ValueError: too many values to unpack

Can you please let me know what will be the right command for this particular script so that I can print in [K_A, K_B, T_uu]??

Thanks
Ramkrishna

[Anders Blom]

Without knowing if it will work, just from a pure Python perspective, it should be

Code: python

for ka, kb, e in zip(K_A, K_B, T_uu): 
    print ka, kb, e

[ramkrishna]

Dear Sir,
     It is printing but the presentation is not in a nice format like [ka kb T_uu] (as the one from the transmission Analyzer )so that I can inspect the variation in a specific manner.

[-0.47619048 -0.42857143 -0.38095238 -0.33333333 -0.28571429 -0.23809524
 -0.19047619 -0.14285714 -0.0952381  -0.04761905  0.          0.04761905
  0.0952381   0.14285714  0.19047619  0.23809524  0.28571429  0.33333333
  0.38095238  0.42857143  0.47619048] [-0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048
 -0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048
 -0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048 -0.47619048
 -0.47619048 -0.47619048 -0.47619048] [ 0.00743461  0.00587408  0.00423439  0.00312964  0.00248038  0.00210845
  0.00189715  0.00178561  0.00174135  0.00173784  0.001743    0.00173836
  0.00174201  0.00178595  0.0018971   0.00210884  0.00248341  0.00313857
  0.00425135  0.00589493  0.00744511]
[-0.47619048 -0.42857143 -0.38095238 -0.33333333 -0.28571429 -0.23809524
 -0.19047619 -0.14285714 -0.0952381  -0.04761905  0.          0.04761905
  0.0952381   0.14285714  0.19047619  0.23809524  0.28571429  0.33333333
  0.38095238  0.42857143  0.47619048] [-0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143
 -0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143
 -0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143 -0.42857143
 -0.42857143 -0.42857143 -0.42857143] [ 0.00587407  0.0048207   0.00361679  0.00273193  0.00218128  0.0018592
  0.00167816  0.0015872   0.00155727  0.00156288  0.00157177  0.00156494
  0.00156034  0.00159003  0.00168055  0.00186343  0.00219283  0.00275768
  0.00365859  0.00486589  0.00589492]
[-0.47619048 -0.42857143 -0.38095238 -0.33333333 -0.28571429 -0.23809524
 -0.19047619 -0.14285714 -0.0952381  -0.04761905  0.          0.04761905
  0.0952381   0.14285714  0.19047619  0.23809524  0.28571429  0.33333333
  0.38095238  0.42857143  0.47619048] [-0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238
 -0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238
 -0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238 -0.38095238
 -0.38095238 -0.38095238 -0.38095238] [ 0.00423439  0.00361679  0.00285563  0.00223702  0.00181582  0.00155648
  0.00141041  0.00134205  0.00132772  0.00134342  0.00135656  0.0013474
  0.00133411  0.00134909  0.00141805  0.00156796  0.00183746  0.00227359
  0.00290278  0.00365859  0.00425135]


Thanks
Ramkrishna

[Anders Blom]

Try

Code: python

nkk = int(numpy.sqrt(n_k))
kk=K_A[0,:][0:nkk]
for ia in range(nkk):
    for ib in range(nkk):
        print kk[ia],kk[ib],T_uu[ia,ib]

[ramkrishna]

Thanks a lot. It works.

Regards
Ramkrishna

[ramkrishna]

Dear Sir,
     Does this 'kdos.py' can be used to calculate the k resolved bulk DOS for both spin up and spin down at a particular energy like as done for device DOS??

Thanks
Ramkrishna

[Anders Blom]

Look at the comment on line 49

[ramkrishna]

Dear Sir,
     I have checked the script "kdos.py". From line 49, I can understand that the device DOS can be calculated for spin down also. Actually I was asking, is it possible to generate k resolved bulk DOS (obtained from bulk configuration instead of device configuration) from this script? I was trying to modify it by changing deviceConfiguration by Bulkconfiguration in line 7. Now within line 17 to 26 it is calling electrode_fermi_levels. In case of bulk configuration we don't have the electrodes. So, how can we modify this so that we can get k resolved bulk DOS also. It will be very helpful.

Thanks
Ramkrishna

[kstokbro]

see post:
http://quantumwise.com/forum/index.php?topic=2555.msg11944;topicseen#msg11944

[cca_rmv]

More on this topic.  I am wondering if there is a way to project k-resolved DOS of a device to specific atoms and their orbitals (preferably both l and m)?

[Anders Blom]

What do you mean by k-point resolved DOS? Do you mean the LocalDensityOfStates (real-space) or DeviceDensityOfStates, for a particular k-point?