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Messages - Wisam1222

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1
Questions and Answers / second harmonic generation
« on: August 8, 2021, 10:43 »
Hello Quantum atk users
I tried to Execution second harmonic generation for some crystals, but the result was zero.
Please help me solve this problem.
Execution file is attached
Thank you all

2
Questions and Answers / Convert py file to xsd file
« on: May 21, 2021, 14:11 »
Hello all
How can I convert my py file to xsd file?
Can you guide me for a tool for this purpose.
Best Regards

3
Questions and Answers / Re: Homo-Lumo energy
« on: May 20, 2021, 15:04 »
Dear Petr Khomyakov
Thanks for your response

If we consider that the bottom of CB and top of VB couldbe seeing as LUMO and HOMO, respectively, then when applying the equation below to calculate the Fermi level energy, we find that the Fermi energy is not in the middle of the gap between Homo and Lumo.
EFermi=(1/2)*(EHOMO+ELUMO)
This is contrary to the equation to calculate the Fermi level energy, what is the explanation for that?

4
Questions and Answers / Homo-Lumo energy
« on: May 19, 2021, 00:51 »
Dear All
When plot the band structure:
Is it possible to say that the valence band edge represents Homo? And the conduction band edge is a lumo?
Best Regards

5
Questions and Answers / free version and article
« on: May 14, 2021, 23:02 »
Hello all
Can I use Quantum ATK free version for the purpose of publishing scientific articles?
Thank you

6
Questions and Answers / lattice parameters
« on: April 30, 2021, 21:39 »
Dear All
I built some structures by used different lattice parameters, and found that most of the properties change depending on the lattice parameters.
What are the ideal lattice parameters that I can use to build any structure?
Please help me

7
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.

8
Questions and Answers / Re: miscellaneous: spatial regions
« on: December 11, 2020, 22:25 »
Input script

9
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

10
Hello dear
How can I apply an electric or magnetic field to a molecule bound with two electrodes?

11
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

12
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

13
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.

14
Dear ATK users:
How do I set up ring is subjected to an in-plane electric field?
thank you.

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