Topics

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 / 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.

3

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

4

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

5

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

6

General Questions and Answers / OptimizationDevice Geometry

« on: January 6, 2020, 05:11 »

Hi,

I have created SiNWFET device geometry which is doped with single Phosphorus , Single Boron atom  in its central region and I try to optimize this using optimizeDeviceGeometry study object.
 Following error occurred during the optimization. Please help to rectify this error.
I have attached the device geometry python script and log file.

7

General Questions and Answers / IdVd Characteristics calculation -Error Message

« on: November 11, 2019, 03:10 »

Hi,

I am trying to calculate IdVd characteristics  and ended with this error.
I used this tutorial as reference and try to rectify the error message to call update () first.
Still I am getting the same error.

https://docs.quantumatk.com/manual/Types/IVCharacteristics/IVCharacteristics.html
https://docs.quantumatk.com/tutorials/ivcharacteristics/ivcharacteristics.html#ivcharacteristics

Please suggest the solution for this error.


Traceback (most recent call last):
  File "zipdir\NL\GUI\MainWindow\LabFloor\LabFloorModel.py", line 333, in load
  File "C:\Program Files\QuantumATK\QuantumATK-P-2019.03-SP1\Lib\site-packages\AddOns\ATKDataReader\ATKDataReader.py", line 363, in load
    data._readHeavyweightData()
  File "zipdir\NL\Study\Study.py", line 430, in _readHeavyweightData
  File "zipdir\NL\IO\NLSaveUtilities.py", line 853, in nlread
  File "zipdir\NL\IO\HDF5.py", line 544, in readHDF5
  File "zipdir\NL\IO\HDF5.py", line 644, in readHDF5Group
  File "zipdir\NL\IO\Serializable.py", line 338, in _fromVersionedData
  File "zipdir\NL\IO\Serializable.py", line 436, in __initFromVersionedData
  File "zipdir\NL\Study\IVCharacteristics.py", line 1870, in __finalizeObject
  File "zipdir\NL\Study\Study.py", line 554, in _refreshDataCache
  File "zipdir\NL\Study\Study.py", line 195, in add
  File "zipdir\NL\Study\IVCharacteristics.py", line 220, in _process
  File "zipdir\NL\Calculators\Interfaces\CalculatorInterface.py", line 94, in isConverged
  File "zipdir\NL\Calculators\Interfaces\CalculatorInterface.py", line 155, in _convergenceInformation
NL.ComputerScienceUtilities.Exceptions.NLError: No convergence information available. Call "update()" first.

Thank you
Chitra