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Messages - Wisam1222

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Questions and Answers / MemoryError
« on: January 8, 2021, 17:54 »
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\", line 411, in __runInParallelModeAsDelegator
    File "zipdir\NL\ComputerScienceUtilities\Workflow\", line 1217, in schedulerCode
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\", line 1146, in waitAnyIdleWorker
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\", line 780, in waitAnyTaskFinished
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\", line 1051, in __processTask
  TaskExecutionError: An exception was raised while executing task "0c719980517f11eb8f91d89d67f4572f".
    Traceback (most recent call last):
      File "zipdir\NL\ComputerScienceUtilities\ParallelTools\", line 1275, in __startParallelExecutionOnWorkerProcesses
      File "zipdir\NL\ComputerScienceUtilities\Workflow\", line 963, in _runTask
      File "zipdir\NL\ComputerScienceUtilities\Workflow\", line 589, in run
      File "zipdir\NL\Study\", line 110, in _execute
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\", line 45, in forcesFunction
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\", line 71, in _checkAndUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\", line 99, in _update
      File "zipdir\NL\CommonConcepts\Configurations\", line 1766, in update
      File "zipdir\NL\Calculators\Interfaces\", line 150, in _update
      File "zipdir\NL\Calculators\Interfaces\", line 203, in _performUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\", line 1489, in scfLoop
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\", line 330, in scfLoopHamiltonian
      File "zipdir\NL\ComputerScienceUtilities\", line 671, in execute
      File "zipdir\NL\ComputerScienceUtilities\", line 663, in executeBlock
      File "zipdir\NL\Calculators\Blocks\", line 93, in execute
      File "zipdir\NL\ComputerScienceUtilities\", line 68, in __call__
      File "zipdir\NL\Calculators\Blocks\", line 92, in <lambda>
      File "zipdir\", 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.

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

Questions and Answers / miscellaneous: spatial regions
« on: December 10, 2020, 11:11 »
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

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

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

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

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.

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

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