Author Topic: Error on AnalysisBar Add-on : singular primitive lattice vectors  (Read 121 times)

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Offline coraline

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Hi,
An error panel keeps showing up everytime I open QuantumATK, and the program just shut down if I try to open builder. The error message image is attached below.  The detail error message is:
[Exception message:
Traceback (most recent call last):
File "zipdir\NL\GUI\MainWindow\AnalysisBar\AnalysisBar.py", line 350, in labFloorChanged
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\InfoPanelPlugin.py", line 119, in labFloorChanged
self.setFromItems(items)
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\InfoPanelPlugin.py", line 134, in setFromItems
supported, info = digestItem(items[0], self.labFloor(), self.__formatter)
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\Digester.py", line 118, in digestItem
info = generateInfo(item, lab_floor_model, fingerprint, formatter)
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\Digester.py", line 191, in generateInfo
calculator_info = calculatorInfo(configuration)
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\Digester.py", line 262, in calculatorInfo
density_mesh_cutoff_info = densityMeshCutoffInfo(configuration)
File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12-SP1\Lib\site-packages\AddOns\OldAnalysisReplacement\Digester.py", line 315, in densityMeshCutoffInfo
ccp_configuration = setupConfiguration(configuration, 0.0)
File "zipdir\NL\CommonConcepts\Configurations\AtomicConfigurationUtilities.py", line 114, in setupConfiguration
File "zipdir\NL\CommonConcepts\Configurations\Utilities.py", line 298, in wrapConfiguration
File "zipdir\NL\CommonConcepts\Configurations\Utilities.py", line 358, in wrapConfigurationFractional
File "zipdir\NL\CommonConcepts\Configurations\Utilities.py", line 1185, in cartesianToleranceToFractional
File "zipdir\NL\CommonConcepts\Configurations\Utilities.py", line 1211, in cartesianToFractional
NL.ComputerScienceUtilities.Exceptions.NLValueError: The primitive lattice vectors are nearly singular. ]

It would be very helpful if I can know why I am having this error, and how to fix it.
Thank you very much

Offline Anders Blom

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Looks like a problem with a particular file in the current project you are in. Does it work ok if you switch to another project?

You can always remove a project from the program (from the Switch project dialog), it doesn't delete any data. Then delete the file project.ini in the actual project itself; again, this doesn't delete any real data, only information about which files are checked etc.

Once you have it back to working condition, you can in principle try to figure out which file that is causing problems by checking them one by one.

Offline coraline

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Thank you for your reply! I have figured out the problems.