Messages

1

General Questions and Answers / ghost atoms setting

« on: August 14, 2023, 05:20 »

Dear Sir/Madam,
         When I calculate the work function, I need to add ghost atoms. As shown in https://docs.quantumatk.com/tutorials/work_function_tuning/work_function_tuning.html, it's said that "swap the identity of the two ghost atoms, such that the O ghost atom is above the surface O atom and likewise for Mg." This is easy for MgO(100), however,  as for TiN(111) I was confused about the ghost atoms setting (the attachment is TiN111). How to define that the ghost atom is above the surface atom?

2

General Questions and Answers / How to compare the qmtp potential with my mtp potential

« on: March 15, 2023, 07:27 »

Dear Sir/Madam,
          I've trained my MTP of IGZO. Also I've found the 2022-U version contained IGZO MTP. But the IGZO MTP contained is MTP_IGZO_small.qmtp. Could you help me with the comparision between my MTP and the contained MTP. The *.qmtp seems to be unrecognized. Thanks a lot for your help.

3

General Questions and Answers / Re: A issue when Generating A Moment Tensor Potential

« on: March 1, 2023, 06:17 »

Excellent! We should update the tutorial. Good luck with the MTP fitting, I hope it will be smooth, fast and successful!

Are you trying IGZO as a test? Note that the U-version comes with a ready fitted IGZO potential...!

Thanks a lot. I don't find it. OK, I'll check it with my MTP.

4

General Questions and Answers / Re: A issue when Generating A Moment Tensor Potential

« on: February 28, 2023, 07:43 »

The error is basically indicating that the file "active_learning_candidates.hdf5" does not contain any Trajectory objects. So the first thing to check is, what objects are actually in this file? You can look at it in the GUI, or via a script using

Code: python

from NL.IO.NLSaveUtilities import nlinspect
nlinspect("active_learning_candidates.hdf5")

Thank you for replying. I've solved the issue. It is because the type the "active_learning_candidates.hdf5" has changed in version U-2022.12. It is now belong to "ConfigurationDataContainer" but not "Trajectory"。

5

General Questions and Answers / A issue when Generating A Moment Tensor Potential

« on: February 24, 2023, 09:45 »

Dear Sir/Madam,
          When I tried to generate a MTP, I had finished the STEP 1 & 2 of the tutorials(https://docs.quantumatk.com/tutorials/mtp_hfo2/mtp_hfo2.html). However, when I tried to find an MTP with Lowest Error(Step 3), I used the scrpit "MTP_training.py " which I got from the tutorials. A issue appeared:

Code

Traceback (most recent call last):
  File "/opt/QuantumATK/QuantumATK-U-2022.12/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 879, in __run_atkpython
  File "/home/dell/data/IGZO_MTPtraining/MTP_training.py", line 19, in <module>
    active_learning_data=nlread('active_learning_candidates.hdf5',Trajectory)[-1]
IndexError: list index out of range

Could you help me with this? Thanks very much!
Attachments are the input, 1.log is the log file, the reference-data.hdf5 is too large, I don't upload it.