Messages

1

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: October 17, 2024, 06:46 »

Dear Anders Blom

Thank you for your advice.
I have some questions and a new issue while calculating the grain boundary.

1. From your reply, at number 6,7 is there a reason to calculate the total energy of relaxed structure? Can I just run over to 8,9 instead without calculating total energy?

2. I calculated a structure with 1e21 doping tag attached, and grain boundary scattering actually worked. But only for this structure. I tried other structures and they gave infinite resistance results.
I attached the py, log file and screenshot of the 1e21 doping structure results. As you can see, I calculated the grain boundary scattering with 1e21 doping and 0eV. But the calculation was successful.  Hope this might help.

2

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: October 4, 2024, 09:37 »

Thank you for your answer. But I am little bit confused with your answer about "put together the workflow yourself".

Does it mean that I have to used the analysis in workflows part?

Also, would it be little bit more probable if I use the nlread settings of doped structure in SMW import?

For example, the grain boundary scattering needs optimization of the structure in advance, so what I am planning is
1. optimize the structure.
2. Put the structure into the builder and dope it with 1e21 or 5e20.
3. Than using the nlread setting from python

I posted the python file that I mentioned above.
Would it be better if I can arranged the code like that?

Thank you.

3

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: September 21, 2024, 08:55 »

Thank you for your help!!

I posted the py file of 5e20 and 1e21 doping polycrystal structure!!

I hope this will help to solve the problem!!

4

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: September 20, 2024, 05:05 »

I think there is some error occurred while uploading hdf5 file. So I uploaded log files first.

For hdf5 file, I uploaded the files as py output files.

The file attached in this reply is hdf5 files

Thank you

5

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: September 20, 2024, 05:00 »

Thank you for the tips!

I am sending the log and hdf5 file for 5e20, and 1e21 doping respectively. You can see the doping concentration in the title of the file.
I used GGA.PBE at 5e20 and MGGA.R2SCAN at 1e21.

I will also try to find some ways to solve the issue.

Thank you

6

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: September 2, 2024, 15:23 »

Thank you for your reply.
For more doping for the Silicon however, 1e21 didn't work as well. From the band structure of the silicon at 5e20 doping, conduction bands go 0.145 eV below fermi energy level, which can make transmission spectrum. These doping (1e20, 5e20, 1e21) transmission spectrum went well with bulk silicon(not poly-silicon), but didn't meet the expectation at grain boundary scattering.

Should I just adjust the energy point at transmission parameter in grain boundary scattering instead of doping?
Since doping changes the fermi level in bandgap, I assume that adjusting fermi energy level point in transmission parameter would make similar results.

And another thing is that the calculation keeps show that it does not support HSE06 for grain boundary scattering.
I am posting a error code below.

File "zipdir/SentaurusMaterialsWorkbench/GrainBoundaryScattering/GrainBoundaryScattering.py", line 488, in __init__
                                ^^^^^^^^^^^^^^^^^^^^^^^^
  File "zipdir/SentaurusMaterialsWorkbench/GrainBoundaryScattering/GrainBoundaryScattering.py", line 488, in __init__
NL.ComputerScienceUtilities.Exceptions.NLValueError: GrainBoundaryScattering is not supported for HSE06.
NL.ComputerScienceUtilities.Exceptions.NLValueError: GrainBoundaryScattering is not supported for HSE06.
NL.ComputerScienceUtilities.Exceptions.NLValueError: GrainBoundaryScattering is not supported for HSE06.
                                ^^^^^^^^^^^^^^^^^^^^^^^^
Thank you!

7

General Questions and Answers / Re: Grain Boundary Scattering doping problem

« on: August 30, 2024, 08:25 »

Thank you for your reply. What I want to see is the transmission results at 0eV with different doping concentrations.

For further understanding, I posted figures transmission results of Silicon crystal structure(100) orientation at doping concentrations of 5e20, 1e21 at 0eV.

That is what I want to check at polycrystal as well. However, the result shows the resistivity as infinite even though I doped the silicon. Transmission result of silicon polycrystal is also shown in the figure. And the error occurred is also shown in Linux terminal.

zipdir/NL/CommonConcepts/PhysicalQuantity.py:1544: RuntimeWarning: divide by zero encountered in divide
zipdir/SentaurusMaterialsWorkbench/GrainBoundaryScattering/GrainBoundaryScattering.py:2428: RuntimeWarning: divide by zero encountered in divide
zipdir/SentaurusMaterialsWorkbench/GrainBoundaryScattering/GrainBoundaryScattering.py:2431: RuntimeWarning: invalid value encountered in add
zipdir/SentaurusMaterialsWorkbench/GrainBoundaryScattering/GrainBoundaryScattering.py:2431: RuntimeWarning: invalid value encountered in multiply

Should I just adjust the setting of 0eV to other values, instead of doping the silicon?

Lastly, the grain boundary scattering method that I am using does not support HSE06 currently(My current version is 2023.09)
Can it be solved when I update the license?

Thank you.

8

General Questions and Answers / Grain Boundary Scattering doping problem

« on: August 18, 2024, 15:30 »

Hi all

I am trying to calculate Silicon grain boundary resistivity through grain boundary generator and grain boundary scattering with doping(5e20) included.

My grain boundary scattering settings are E0=0eV, E1=0eV, point : 1 / K-point density : 7 Angstrom

When calculating Silicon structure with transmission spectrum with E0=0eV, E1=0eV, point : 1, with 5e20 doping, it showed transmission area.

However, boundary scattering transmission did not show transmission area, resulting grain boundary resistivity to infinite.

I want to see the 5e20 doping grain boundary resistivity when E=0eV.  How can I solve this problem?

Thank you

The attached file is the py file with grain boundary scattering

9

General Questions and Answers / p-type, n-type doping, transmission

« on: July 8, 2024, 03:58 »

Hello, I am trying to dope amorphous silicon bulk structure with n, p-type and then try to calculate transmission spectrum, the results shows same.
I calculated same structure and just changed the type of doping.
I attached the py file that I used.

The only difference I made is n and p type doping
external_potential = AtomicCompensationCharge([
    ('doping_0', 2.0207760480856165e-07)
    ]) for n-type and

external_potential = AtomicCompensationCharge([
    ('doping_0', - 2.0207760480856165e-07)
    ]) for p-type

The transmission results appear same, so I attached only 1 figure.
So I was wondering if the results can show same results even if the doping is different

Thank you

10

General Questions and Answers / Re: Questions about MD reservoir temperature and its analysis

« on: June 17, 2024, 03:40 »

Thank you for your help.
And would there be some problems if the reservoir temperature and temperature graph in the figures are not close together?
Or is it just an minor issue?

11

General Questions and Answers / Re: Questions about MD reservoir temperature and its analysis

« on: June 14, 2024, 08:45 »

This is the results after 10ps. And the timestep is 1.33fs 200steps.

12

General Questions and Answers / Re: Radial distribution

« on: June 12, 2024, 10:37 »

Thank you!!
I finally found MD analyzer that you mentioned!

13

General Questions and Answers / Re: Questions about MD reservoir temperature and its analysis

« on: June 12, 2024, 10:36 »

Thank you for your reply on question 1,2.

These are the pictures from my MD simulator.
As seen in the pictures, the reservoir temperature and temperature don't aligned together.
I used NVT-nose hoover both, each step of 752(time step : 1.33 fs), 3500(time step : 1.33 fs).

14

General Questions and Answers / Re: Radial distribution

« on: June 12, 2024, 06:54 »

Or are there any other methods that I can use to calculate radial distribution graph?

15

General Questions and Answers / Radial distribution

« on: June 12, 2024, 06:52 »

I am trying to make radial distribution graph from the quantumatk option :

https://docs.quantumatk.com/manual/Types/RadialDistribution/RadialDistribution.html#radialdistribution-c

When I tried to make graph with the python file example above the link, the calculation was finished but nothing appeared.

How can I solve this problem? Here's the code that I made based on the example link.

Thank you!!

md_trajectory = nlread('216csi_TFMC_1.hdf5')[-1]

rdf = RadialDistribution(md_trajectory,
                         cutoff_radius=3.0*Angstrom,
                         pair_selection=[Silicon, Silicon])

# Get the bin_centers and the histogram of the radial distribution.
distances = rdf.distances().inUnitsOf(Angstrom)
histogram = rdf.data()

# Plot the data using pylab.
import pylab

pylab.plot(distances, histogram, label='Si RDF')
pylab.xlabel('r (Ang)')
pylab.ylabel('g(r)')
pylab.legend()

pylab.show()