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Messages - Wisam1222

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1
Questions and Answers / MemoryError
« on: January 8, 2021, 17:54 »
Hi
I am a new user to Quantum ATK, I have a problem when doing some phonon calculations:


Master    : Handling exception in delegator process.
  Traceback (most recent call last):
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 411, in __runInParallelModeAsDelegator
    File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 1217, in schedulerCode
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1146, in waitAnyIdleWorker
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 780, in waitAnyTaskFinished
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1051, in __processTask
  TaskExecutionError: An exception was raised while executing task "0c719980517f11eb8f91d89d67f4572f".
    Traceback (most recent call last):
      File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1275, in __startParallelExecutionOnWorkerProcesses
      File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 963, in _runTask
      File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 589, in run
      File "zipdir\NL\Study\DynamicalMatrixTasks.py", line 110, in _execute
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 45, in forcesFunction
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 99, in _update
      File "zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1766, in update
      File "zipdir\NL\Calculators\Interfaces\BulkCalculatorInterface.py", line 150, in _update
      File "zipdir\NL\Calculators\Interfaces\BulkCalculatorInterface.py", line 203, in _performUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\LCAOCalculator.py", line 1489, in scfLoop
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\SCFLoop.py", line 330, in scfLoopHamiltonian
      File "zipdir\NL\ComputerScienceUtilities\Flowchart.py", line 671, in execute
      File "zipdir\NL\ComputerScienceUtilities\Flowchart.py", line 663, in executeBlock
      File "zipdir\NL\Calculators\Blocks\DensityMatrix.py", line 93, in execute
      File "zipdir\NL\ComputerScienceUtilities\Timer.py", line 68, in __call__
      File "zipdir\NL\Calculators\Blocks\DensityMatrix.py", line 92, in <lambda>
      File "zipdir\NLEngine.py", line 1575, in solve
    MemoryError: Unable to allocate the required storage. This is probably caused by insufficient available memory.


Note that the RAM is 48 GB
Please guide me to solve this problem.

2
Questions and Answers / Re: miscellaneous: spatial regions
« on: December 11, 2020, 22:25 »
Input script

3
Questions and Answers / miscellaneous: spatial regions
« on: December 10, 2020, 11:11 »
Hello
I used the spatial regions to project an electric field (miscellaneous: spatial regions).
But I noticed an effect of the added spatial regions on the band gap even though the voltages were 0 for both regions.
Is there a way to avoid this effect?
Please help me in this matter

4
Hello dear
How can I apply an electric or magnetic field to a molecule bound with two electrodes?

5
Questions and Answers / Phonon transmission spectrum
« on: November 14, 2020, 10:16 »
Dear ATK users
I would like to calculate phonon transmission spectrum for Device (In the attached file 1), the parameters below have been used:
Calculator type and parameters:
ATK-DFT: LCAO (Device) calculator
Density mesh cut-off: (75)
Exchange correlation: LDA
K-point sampling: (3x3x100)
Phonon transmission spectrum: q-point sampling 5x5
Unfortunately, this problem appears:  ""Memory Error: Unable to allocate the required storage. This is probably caused by insufficient available memory"".
Note that the specifications of the computer used are:
Processor: Intel(R) Xeon(R) CPU E5-2690 v2 @ 3.00GHz   3.00 GHz  (2 processors), 20 cores, Logical processors 40.
RAM: 48 GB.
Please help me in solving this problem.

Best Regards

6
Questions and Answers / transmission function
« on: November 12, 2020, 23:18 »
Hello, dear
Sorry for this trivial question.
How can I making the transmission probability function from the transmission spectrum?
Best Regards

7
Questions and Answers / building molecular devices
« on: September 24, 2020, 13:48 »
Dear Sir,
Is it possible to have videos on learning building molecular devices and performing transmission calculations?
thank you.

8
Dear ATK users:
How do I set up ring is subjected to an in-plane electric field?
thank you.

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