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Topics - A_Shimizu

Pages: [1]
1
Questions and Answers / How to get figure of merit.
« on: July 25, 2021, 21:27 »
Hello.

I am having problem with obtaining the figure of merit. I have followed this tutorial and get ZT vs Energy graph and I got it one.
https://docs.quantumatk.com/tutorials/phonon_calcs/phonon_calcs.html
But the graph I want is ZT vs Temperature. Is there anyway I can get ZT vs Temperature with Quantum ATK?

Thank you.

2
Questions and Answers / error
« on: July 15, 2021, 19:46 »
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

Pages: [1]