Messages

1

General Questions and Answers / Formation Energy, Charged defects, SMW - Reg

« on: October 24, 2023, 04:31 »

I have generated the amorphous IGO (In-Ga-Oxide) configuration and calculated the formation energy for the neutral and charge states in the interstitial defect. I have quite a few structures for this study.
Each structure has a different trap level in the conduction band and varied formation energy (both positive and negative values). I'd like to know what the physical definition of negative formation energy is here. Does obtaining the negative formation energy have any meaning?

One more question:
https://docs.quantumatk.com/tutorials/smw_defects/smw_defects.html
According to this tutorial, we can calculate charged point defects using SMW components. I would make use of this method to calculate the defects associated with my structure. Can you tell me about any tutorials on how to add my structure to this SMW material database and calculate the defects?

2

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: October 12, 2022, 06:28 »

I am trying to simulate IGZO amorphous structure following the below tutorial.
 
https://docs.quantumatk.com/tutorials/amorphous_structures/amorphous_structures.html#amorphous-structures

I lower the density of the unit cell and do melting and I get the error to do optimization because of atoms leaving the boundary.

My question is  do I need to optimize this structure ? Because  i want to lower the density and make a cubic structure and do optimize after cooling process.

Here I attached the  log file for you reference.

3

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: October 12, 2022, 06:06 »

Actually, nobody has done a forcefield for IGZO before as far as I know, so that would be extremely valuable in general. We could provide support and guidance for that effort, it could actually be a great test-case for some new features we will introduce in December. You can reach out to me separately on email to discuss this further.

I tried to reach you but it says blocked personal messages.

4

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: October 5, 2022, 09:04 »

Thank you for your time and the file.
Meantime I got the  InGaZnO4 Crystal structure from materialsproject which is working without any errors.
I would like to generate a amorphous structure. will the amorphous pre-builder is good choice or MD simualtion?
Can you give your suggestion?
Thank you

5

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: September 15, 2022, 09:08 »

Thank you for your response.
I am unable to attach the *.cif file.

I have downloaded the InGaZnO4 crystal structure from the below link.

https://materials.springer.com/isp/crystallographic/docs/sd_1402632

and try to open in the builder and an error occurred.

Thank you

6

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: September 14, 2022, 07:30 »

Please find the attached cif file for the InGaZnO4 crystal structure.

7

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: September 13, 2022, 02:35 »

I found the material structure when I import it into ATK builder I am getting errors.

8

General Questions and Answers / Crystal Structure InGaZnO4

« on: September 12, 2022, 09:42 »

Hi
I have downloaded the crystal structure of InGaZnO4( CIF file) from Springer Material. When I import into the builder following error occurred.

Traceback (most recent call last): File "/opt/QuantumATK/QuantumATK-S-2021.06/lib/python3.8/site-packages/AddOns/ConfigurationLoaders/ConfigurationLoaders.py", line 300, in load configurations = importCIFFile(filename) File "zipdir/NL/IO/CIFFile.py", line 841, in importCIFFile File "zipdir/NL/IO/CIFFile.py", line 816, in configurationsFromCIF File "zipdir/NL/IO/CIFFile.py", line 732, in bulkConfigurationFromBlock File "zipdir/NL/IO/CIFFile.py", line 600, in bravaisLatticeFromBlock File "zipdir/NL/IO/CifHandler/CifHandler.py", line 375, in __getitem__ File "zipdir/NL/IO/CifHandler/CifHandler.py", line 457, in GetCifItemKeyError: 'Item _cell_length_a not in Cif block'

Currently, I am using the S-2021.06 version. Please clarify the above error.

Thank you.

9

General Questions and Answers / Re: error

« on: June 17, 2021, 03:20 »

Ok, I understand.
THnk you for the suggestion.

10

General Questions and Answers / Electrostatic Doping

« on: June 14, 2021, 03:46 »

I have generated the p+n+ diode structure with i-layer and  the doping in the n+ and p+ region with doping concentration of 2×10+20 /cm3.
The doping is considered as electrostatic doping like extra charge is added on atom .
My question is how it consistent with the normal doping( using conventional dopants like P & B)?
Is this kind of doping really forms depletion region like conventional dopant ?
Can anyone give the clarity on this?
Thank you

11

General Questions and Answers / error

« on: June 14, 2021, 03:33 »

Hi,

I have calculated Id-Vg for my transistor structure. At the first time I have viewed the IdVg using IV characteristics analyzer but now below error is shown

Traceback (most recent call last):
  File "IdVG_300K.py", line 1573, in <module>
    enforce_zero_transmission_in_band_gap=True,
  File "zipdir\NL\Study\IVCharacteristics.py", line 1889, in __init__
  File "zipdir\NL\Study\Study.py", line 532, in _saveState
  File "zipdir\NL\Study\Study.py", line 517, in _saveToFile
  File "zipdir\NL\IO\NLSaveUtilities.py", line 471, in nlsave
  File "zipdir\NL\IO\HDF5.py", line 279, in __delitem__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\dataset.py", line 496, in __getitem__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py\h5d.pyx", line 181, in h5py.h5d.DatasetID.read
  File "h5py\_proxy.pyx", line 158, in h5py._proxy.dset_rw
  File "h5py\_proxy.pyx", line 84, in h5py._proxy.H5PY_H5Dread
OSError: Can't read data (bad global heap collection signature)

How to rectify this error? Help me to solve this issue.
Thank you

12

General Questions and Answers / Re: error in IdVg Calculation

« on: June 22, 2020, 02:47 »

Hi

Thank you for the clarification.

Regards
Chitra

13

General Questions and Answers / error in IdVg Calculation

« on: June 12, 2020, 10:30 »

Hi,

While calculating IdVg I got this error.
Please help me to understand and solve this error.
Calculating Eigenvalues    : ==================================================

** Back Engine Exception: More electrons than states to distribute them over.
** Location of Exception : occupationutilities.cpp:443

I have attached the py script and error log file for the reference.
Thank you

14

General Questions and Answers / Re: OptimizationDevice Geometry

« on: January 9, 2020, 05:31 »

when I run using the LCAO calculator for optimization i am getting the below warning

WARNING                                                                     
                                                                       
# The computed multigrid residual is greater than the required accuracy. #
                                                                           
# Computed residual :   4.44756e-10   #
# Required accuracy :   1.00000e-12   #


I don't understand what is the significance  can anyone pls tell about this warning?

Thank you

15

General Questions and Answers / Re: OptimizationDevice Geometry

« on: January 7, 2020, 08:17 »

ok. I will try other calculators.
Thank you for your suggestion.