Author Topic: Error message for HybridGGA with non-collinear spin-resolved bulk calculation  (Read 1395 times)

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Offline ulrich_poto

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Dear all,

I want to carry out a non-collinear spin-resolved bulk calculation with a HybridGGA exchange correlation functional, but when selecting HybridGGA I encounter the following error:

Quote
Traceback (most recent call last):
  File "zipdir/NL/GUI/ModelViewControl/QtControls.py", line 1120, in updateModel
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 798, in __setitem__
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 471, in __newState
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 495, in _processKey
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 187, in emit
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/ExchangeCorrelation/ExchangeCorrelationWidget.py", line 430, in _onModelTypeChanged
  File "zipdir/NL/GUI/Store/Store.py", line 678, in __setitem__
  File "zipdir/NL/GUI/Store/Store.py", line 638, in _set
  File "build/atkpython/lib/python3.8/contextlib.py", line 120, in __exit__
  File "zipdir/NL/GUI/Store/Store.py", line 722, in batch
  File "zipdir/NL/GUI/Store/Store.py", line 781, in _closeTransaction
  File "zipdir/NL/GUI/Store/Signal.py", line 133, in emit
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/ExchangeCorrelation/ExchangeCorrelationWidget.py", line 562, in _onXCStoreChanged
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 798, in __setitem__
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 464, in __newState
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 495, in _processKey
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 187, in emit
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/ExchangeCorrelation/ExchangeCorrelationWidget.py", line 546, in _onModelFunctionalChanged
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/ExchangeCorrelation/ExchangeCorrelationWidget.py", line 505, in updateModelType
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 798, in __setitem__
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 464, in __newState
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 495, in _processKey
  File "zipdir/NL/GUI/ModelViewControl/Model.py", line 187, in emit
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/LCAOBasisSet/BasisSetWidget.py", line 285, in exchangeCorrelationTypeChanged
  File "zipdir/NL/GUI/Tools/ScriptGenerator/ScriptBlocks/NewCalculatorWidgets/LCAOBasisSet/BasisSetWidget.py", line 527, in admmFunctionalChanged
  File "zipdir/NL/GUI/Store/Store.py", line 678, in __setitem__
  File "zipdir/NL/GUI/Store/ResetStore.py", line 345, in _set
  File "build/atkpython/lib/python3.8/contextlib.py", line 120, in __exit__
  File "zipdir/NL/GUI/Store/Store.py", line 722, in batch
  File "zipdir/NL/GUI/Store/Store.py", line 777, in _closeTransaction
  File "zipdir/NL/GUI/Store/Store.py", line 577, in emit
  File "zipdir/NL/GUI/Store/Views/Bindings.py", line 386, in updateView
  File "zipdir/NL/GUI/Store/ResetFields.py", line 92, in errorMessage
IndexError: list index out of range

If I dismiss the error and choose HybridGGA anyway, there will simply be SOGGA.PBE in the input file.

Why does this error occur and what can I do? I'm using the QuantumATK version 2022.12.

Many thanks in advance!

All the best,
Ulrich

Offline Anders Blom

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I suppose this was a bug or just not supported in 2022 version. It works fine in V-2023.09.

Offline ulrich_poto

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Alright, that is good to know. Many thanks for your reply!