Messages

1

General Questions and Answers / Re: How to get the correct color scale for PLDOS?

« on: March 15, 2025, 15:18 »

Thank you very much for your reply!
I have a few questions to ask
1.
Is it reasonable that the DOS near the edge of the valence band in the attached picture is discretely distributed?
Because I calculated that several structures have this phenomenon.
2.
I still want to know how high the barrier near the interface is.
The way I found the interface barrier in the tutorial is to use Arrhenius-like plot.
https://docs.quantumatk.com/casestudies/ag_si_interface/ag_si_interface.html
Is this method applicable to field effect transistors?
There is also a mention of the Hartree difference potential method in the link.
I would like to ask if the Hartree difference potential method is still applicable when gate bias is applied to the component?
If none of the above methods are used, are there any other methods?

Thank you so much!

2

General Questions and Answers / How to get the correct color scale for PLDOS?

« on: March 6, 2025, 16:28 »

Hello everyone!
I want to use PLDOS to know the band bending or barrier height
and I want to measure it directly on the PLDOS graph as shown in the attached picture.
But I found that as long as I change the color scale, the black area (band gap area) on the graph will expand or shrink, which means that the band bending or barrier height will also change. So is there a correct color scale that allows me to correctly judge the band bending?
If so, how can I get the correct color scale?
I can't find any relevant tutorials
Or PLDOS cannot determine the actual value of the component's band bending or barrier, and I need to calculate other physical quantities to make a judgment?

Thank you everyone!

3

General Questions and Answers / Re: IVCurve and IVCharacteristics

« on: February 7, 2025, 07:56 »

Hello, the calculation of negative bias voltage is similar. ATK will read 0V and then calculate -0.1V. It will read 0V&-0.1V and calculate 0.2V and keep calculating.

4

General Questions and Answers / Re: How to extract effective potential and J from IVCharacteristics block?

« on: January 21, 2025, 05:06 »

Hi everyone, I really want to know how to extract data from ivc. This is urgent because the deadline is approaching. I will try any method as long as I can get the J and effective potential of ivc and the converged device_configuration.
===========================================
Thanks, I found a solution!
Using Ulrik G. Vej-Hansen's suggestion
"
ivc = nlread(filename, IVCharacteristics)[0]
pldos = ivc.results(0.0*Volt, 0.0*Volt, result_types=[ProjectedLocalDensityOfStates])[0]
pldos.nlprint()
"
Change "pldos.nlprint()" to "nlsave('test.hdf5',pldos)" to extract the calculation results in IVCharacteristics
It is recommended that you add this method back to the IVCharacteristics manual.

5

General Questions and Answers / Re: How to extract effective potential and J from IVCharacteristics block?

« on: January 18, 2025, 04:46 »

Thanks for reply!
Yes,my hdf5 file format is indeed different bias analysis saved in one file, as shown in the attached picture.
Is there any way to split this hdf5 file into multiple hdf5 files, each hdf5 file has only one bias calculation result?
Or what settings should be made before calculation so that each bias calculation result can be saved as a separate HDF5 file?
I think IVCharacteristics is a simple and practical block. Its automatic reading of initial state function is really convenient, but I am very troubled that I cannot read the SCF convergence results and analysis.
=============================================================================================
Hello, I have a small question.
I unpacked IVCharacteristics and exported one of the objects into an hdf5 file, as shown in Figure 2.
I clicked it but nothing happened and no file was exported as hdf5 file. Is this normal?
Thanks!

6

General Questions and Answers / Re: How to extract effective potential and J from IVCharacteristics block?

« on: January 16, 2025, 08:12 »

Thanks for reply!
There is some questions:
===============================================================================================================
1.I tried the "nlinspect" method in your reply
The generated file is shown in Attachment 1. I cannot tell which object has the effective potential or current density at which voltage point. Is there any way to help me parse this data?
===============================================================================================================
2.What does object_id mean?
When I unpack IVCharacteristics,I can see the "type" and "name" of the calculation result.
For example, if I want to read the Current density of Gate -1 Volt, Drain -0.05 Volt, I use the following command:

Code

file_data = nlread("file.hdf5",CurrentDensity,object_id="Gate -1 Volt, Drain -0.05 Volt")[-1]

It will display "IndexError: list index out of range" as shown in Attachment 2
===============================================================================================================

3.Is there no way to extract the effective potential and current density calculated using IVCharacteristics addAnalysis method?
The effective potential and current density I mentioned in this article are calculated using the IVCharacteristics addAnalysis method, as shown in the attached figure.
======================================================================================================================

Thanks again for your reply!

7

General Questions and Answers / Re: How to extract effective potential and J from IVCharacteristics block?

« on: January 15, 2025, 08:50 »

I really need help
I tried a lot of command writing methods but couldn't read it.
I've searched all over the GUI interface and still can't find a way to read it.
Thanks!
=====================================
A very serious problem occurred
I was trying to read hdf5 data and suddenly I couldn’t read it.
Please tell me how to solve this problem

8

General Questions and Answers / How to extract effective potential and J from IVCharacteristics block?

« on: January 14, 2025, 08:55 »

Hello, everyone!

I used the IVCharacteristics function to calculate the effective potential at many different voltage points.
Now, I want to extract the effective potential and current density data at a specific voltage point for further processing.
However, I'm not sure which command I should use to extract the data.

Could anyone help me with this?
Thank you all!

Based on my current understanding,
if the HDF5 file only contains device_configuration and effective potential,
this type of command can be used to read the data:
veff1 = nlread('result.hdf5', EffectivePotential)[0]
However, I am still unsure about the reading format for IVCharacteristics.

There are additional questions
Is there a way to read these device_configurations from IVCharacteristics and use them to calculate other physical quantities?
Thank you all!
=========================================
Thanks, I found a solution!
Using Ulrik G. Vej-Hansen's suggestion
"
ivc = nlread(filename, IVCharacteristics)[0]
pldos = ivc.results(0.0*Volt, 0.0*Volt, result_types=[ProjectedLocalDensityOfStates])[0]
pldos.nlprint()
"
Change "pldos.nlprint()" to "nlsave('test.hdf5',pldos)" to extract the calculation results in IVCharacteristics
It is recommended that you add this method back to the IVCharacteristics manual.

9

General Questions and Answers / Re: Regarding the problem of converting the structure from atkpython to cif

« on: January 9, 2025, 06:43 »

Thanks for your reply!
This is exactly what i need!

10

General Questions and Answers / Re: Regarding the problem of converting the structure from atkpython to cif

« on: January 6, 2025, 10:29 »

I'd like to know the commands for converting 'atkpython' files to CIF or POSCAR. Thank you everyone.

11

General Questions and Answers / Regarding the problem of converting the structure from atkpython to cif

« on: December 31, 2024, 13:50 »

Hello everyone
Because I need to make some changes to the structure and save it as a new structure, and the new structure must be in the form of a cif file.
So is there any way to convert the structure in atkpython form into cif file form using command line or python syntax?
Thanks!

12

General Questions and Answers / Re: Job suddenly stop and Segmentation fault

« on: December 10, 2024, 06:51 »

Hello, my ATK version is 2023.12-sp1, the operating system is ubuntu24.04 LTS, I have 96 cores and 192 threads(epyc 7k62),
I use 32MPI, 6 threads to calculate,
the memory usage does not exceed the maximum memory(512G),
strangely, my friend uses the 20-core Xeon-e5 series and CentOS version 7.9 and ATK 2022.12 version, and there is no sudden stop of the job when calculating similar structures. (20MPI and threads setting is automatic)
Then I have another machine that is being calculated. Its configuration is xeon 4514y with CentOS 7.9 installed and ATK version 2023.12. When calculating the same structure, the job will suddenly stop. (32MPI and 2 threads)
If you need more information please remind me.
Thanks!
p.s. I will use all threads when calculating. I wonder if this will affect the stability of the calculation?

13

General Questions and Answers / Re: Job suddenly stop and Segmentation fault

« on: December 7, 2024, 05:06 »

Thanks for reply!
I am the only user of the server
If the license server cannot be connected due to network instability, will jobs suddenly stop?
But I remember that when encountering network conditions before, , the word "heartbeat" would appear in the log file.
Finally, I hope ATK can add the function of automatic restarting calculation, because I encountered many times that jobs suddenly stopped while I was sleeping, which was very frustrating.
Anyway, thank you very much for the help!
Thanks!

14

General Questions and Answers / Re: Job suddenly stop and Segmentation fault

« on: December 6, 2024, 09:44 »

Hello!
My jobs suddenly crashed again
When I use the "coredumpctl list" command, the following line appears:
Fri 2024-12-06 15:38:51 CST  396269 1000 1000 SIGSEGV present  /cad/synopsys/qatk/2023.12-sp1/atkpython/bin/python3.11   1.0G
Then I used "gdb /cad/synopsys/qatk/2023.12-sp1/atkpython/bin/python3.11 core"
It appears in the following line:
gdb: symbol lookup error: /lib/x86_64-linux-gnu/libpython3.12.so.1.0: undefined symbol: XML_SetReparseDeferralEnabled

I'm pretty sure the ram is enough during the calculation
My server has 500g of ram. The peak ram usage during calculation is about 200g.
Sometimes the calculation can be stable for 2 to 3 days, but sometimes the calculation stops after 4 hours.
I still don't know why jobs stopped suddenly.
Attached is my script below
Thanks!

15

General Questions and Answers / Re: Can the Electron Density (or Converged State) Calculated from IV Characteristic

« on: November 29, 2024, 04:11 »

Thanks for reply!
but,I still don’t understand
1.
I added configuration = nlread("file.hdf5", DeviceConfiguration)[-1] to the script.
If the metallic region in the DeviceConfiguration of file.hdf5 is at 0V, does that mean the calculated Veff result will be the "effective potential of the metallic region at 0V"?
But if I want to use the "DeviceConfiguration of the metallic region at 0V" as the initial state for calculating the "effective potential of the metallic region at -1V," is that possible?
2.
Also, where exactly should configuration = nlread("file.hdf5", DeviceConfiguration)[-1] be added in the script?
I tried adding it to both DeviceLCAOCalculator and DeviceConfiguration, but neither worked.
Thanks!
=======================================================
Thanks!
I already know how to import the initial state!

Just place the following:
job.setCalculator(
    calculator=calculator, initial_state=nlread("file.hdf5", DeviceConfiguration)[0]
)
before job.update()