Hello
I have calculated Co3O4 for Band structure and projected DOS. I am seeing this message and stopped calculations.
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
Traceback (most recent call last):
Traceback (most recent call last):
89, in <module>
Traceback (most recent call last):
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "Co3 O4 +U 1.25eV.py", line 3Traceback (most recent call last):
89, in <module>
Traceback (most recent call last):
89, in <module>
Traceback (most recent call last):
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
Traceback (most recent call last):
Traceback (most recent call last):
89, in <module>
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
Traceback (most recent call last):
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
Traceback (most recent call last):
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
mizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
bulk_configuration = OptimizeGeometry(
mizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 103, in _update
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 474, in _calculateFastEnergyForcesStress
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
File "zipdir\NL\Calculators\CounterpoiseCorrector\CounterpoiseCorrector.py", line 830, in _checkConfiguration
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
kConfiguration
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
NL.ComputerScienceUtilities.Exceptions.NLValueError: Selection for tag COUNTER_POISE_1 is empty
Traceback (most recent call last):
File "Co3 O4 +U 1.25eV.py", line 389, in <module>
bulk_configuration = OptimizeGeometry(
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 507, in OptimizeGeometry
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 1137, in runRelaxation
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 716, in atomicForces
File "zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 637, in _update
File "zipdir\NL\Dynamics\MolecularDynamics\DynamicsEnergyForcesStress.py", line 30, in wrapped_analysis
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 34, in energyFunction
File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
How can I fix this? Please help me to solve this issue.
Thank you