Messages

1

General Questions and Answers / Re: Help in python code

« on: January 19, 2024, 11:05 »

Thank you Dr Blom for you guidance.
I already got with PDOS but don't have an idea for broadening in PDOS - i will try that.

2

General Questions and Answers / Re: DOS of five d orbitals

« on: December 20, 2023, 23:02 »

In Quantumatk, we have class called "Projection", where you can define what you need like (https://docs.quantumatk.com/manual/Types/Projection/Projection.html#NL.Analysis.Projection.Projection)

Projection(spin=Spin.Up, atoms=[Iron], l_quantum_numbers=[2]) + Projection(spin=Spin.Down, atoms=[Iron], l_quantum_numbers=[2])

I think it will work, try this

3

General Questions and Answers / Re: DOS of five d orbitals

« on: December 18, 2023, 00:31 »

PDOS does the same what you want - for PDOS, you have to select ProjectOnShellsByElement or you can see (https://docs.quantumatk.com/manual/Types/ProjectedDensityOfStates/ProjectedDensityOfStates.html) where you can define the projection of specific atom.

Thank you

4

General Questions and Answers / Re: Simulation of COHP and pCOHP

« on: December 16, 2023, 18:29 »

QuantumATK did not have the direct capability to simulate Crystal Orbital Hamilton Population (COHP) or projected Crystal Orbital Hamilton Population (pCOHP) for materials but I think, in future, it might have.

5

General Questions and Answers / Re: DOS of five d orbitals

« on: December 16, 2023, 18:27 »

Yes, you can do in two ways
1) Open it in the DOS Analyzer, select the Iron atom and "d" and spin up or down separated (flipped), then right-click the plot window and choose Export data. Then you can write code to plot it.
2) Start atkpython, then write code and add that lines

# Calculate the DOS spectrum with spin up
dos_Up = dos.evaluate(projection_list=ProjectionList(atoms=[------], elements=[Iron], angular_momenta=[2]), spin=Spin.Up)

# Calculate the DOS spectrum with spin down
dos_Down = dos.evaluate(projection_list=ProjectionList(atoms=[------], elements=[Iron], angular_momenta=[2]), spin=Spin.Down)

Hopeso, it helps you

6

General Questions and Answers / Re: Help in python code

« on: December 13, 2023, 02:17 »

Dear Dr Blom

For DOS1: I tried the projection and it works fine but I am interested in broadening=0.03 * eV which I think we cannot get through PDOS?

dos_Up = dos.evaluate(projection_list=ProjectionList(elements=[Tin], angular_momenta=[1]), spin=Spin.Up)
dos_Down = dos.evaluate(projection_list=ProjectionList(elements=[Tin], angular_momenta=[1]), spin=Spin.Down)


For DOS2, still trying.

Thank you

7

General Questions and Answers / Re: Help in python code

« on: December 9, 2023, 04:35 »

Sorry Dr. Blom for inconveniences.

Please the find complete code for reference, and I have sent hdf5 file on email (quantumatk-support@synopsys.com) and I cannot share my results. Please have a look.
 1) DOS1
      Herein, I am only interested in p-orbitals of Tin. For "loop", I was trying to say that I have a long stanene nanoribbon (Tin=120 and H=24), is it the way to do to get the DOS for all 120 tin?
Projection(spin=Spin.Up, atoms=[Tin]) + Projection(spin=Spin.Down, atoms=[Tin]) - also i tried this but not worked for me.
then how to do angular_momenta=[1]?

2)DOS2
I think it's clear for you, just interested in Both p - orbitals of Tin, and Fe (atom indices = 144 and d-orbitals).

Thank you

8

General Questions and Answers / Help in python code

« on: December 6, 2023, 05:11 »

Dear Expert
My python code for DOS works perfectly fine but I need to adjust a bit which I already tried but I couldn't succeeded. Can anyone share some tips or tricks so I can get required DOS.

Please find the attached code - there are two part of code
1) # Plot DOS 1 in the first subplot
     Herein, I have stanene nanoribbons consist of Tin 120 and H 24 (total 144 atoms) - my code gives me DOS for complete system but I am interested in
                         - Only p-orbitals of Tin, I know about projection stuff but I don't know how to loop it over complete all Tin.

2) # Plot DOS 2 in the second subplot
    Herein, I adsorbed FeSn10 on stanene nanoribbon and I am interested in
                        - Both p - orbitals of Tin, and Fe (atom indices = 144 and d-orbitals)

Thank you

9

General Questions and Answers / Re: Error

« on: November 29, 2023, 22:29 »

Actually, I was trying to install sea born library there, then I got the error, I am using 2021 version of QATK. I just tap atkpython in interactive window. Could you please suggest any solution for this error?

10

General Questions and Answers / Error

« on: November 28, 2023, 16:36 »

Hello Expert,
I got error, when I used atkpython. Anyone suggest solution.

Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/__init__.py", line 363, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/ComputerScienceUtilities/Resources.py", line 14, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/ComputerScienceUtilities/Functions.py", line 4, in <module>
  File "build/lib/python3.8/site-packages/scipy-1.2.1-py3.8-linux-x86_64.egg/scipy/sparse/__init__.py", line 230, in <module>
  File "build/lib/python3.8/site-packages/scipy-1.2.1-py3.8-linux-x86_64.egg/scipy/sparse/base.py", line 10, in <module>
  File "build/lib/python3.8/site-packages/scipy-1.2.1-py3.8-linux-x86_64.egg/scipy/sparse/sputils.py", line 16, in <module>
  File "build/lib/python3.8/site-packages/scipy-1.2.1-py3.8-linux-x86_64.egg/scipy/sparse/sputils.py", line 16, in <listcomp>
  File "/u/jem/wolf6252/.quantumwise/lib/python3.8/site-packages/numpy/__init__.py", line 320, in __getattr__
    raise AttributeError("module {!r} has no attribute "
AttributeError: module 'numpy' has no attribute 'typeDict'

11

General Questions and Answers / Re: Regarding band structure and DOS

« on: September 28, 2023, 00:33 »

any one please guide me?

12

General Questions and Answers / Regarding band structure and DOS

« on: September 20, 2023, 02:02 »

Dear Expert.

I have a question regarding band structure - I got the band structure for my system which is attached, I am interested to find out which orbital are present at particular band number - For example, If I am interested in band 930 (spin up) to see which orbital are there - is there a way in quantumatk? if yes, can anyone please guide me
Thank you

13

General Questions and Answers / Re: Xc functional

« on: August 29, 2023, 14:56 »

Thank you for answering. Do I only need to compare with transmission with different functional?

14

General Questions and Answers / Xc functional

« on: August 24, 2023, 21:57 »

Dear Expert,
I need your suggestion how to bench mark the exchange correlation functional.

- I have stanene nanoribbon and adsorbed Iron-tin cluster on it (Bulk Studies) using GGA.PBE.
- Geometries are placed between two electrode for Calculated Transport properties.
- I have calculated Transmission spectra, DDOS, IV curve etc.

I am bit confused how to benck mark the Xc functional - do i need to perform all calculation using different Xc functional like LDA - then what to compare with different Xc functional? Need guidance

15

General Questions and Answers / Error

« on: August 22, 2023, 01:56 »

Dear Expert
I am facing the following error:
ValueError: x and y must have same first dimension, but have shapes (8786,) and (600,)

I solved the like this :  # make list of energies
 energies = numpy.linspace(-2,2,8786)*eV

is this correct?

I have checked the output which shows dos and energies and have same values and I tried all the possible path but still couldn't able to solve it . Anyone help me out