1
General Questions and Answers / Re: Time-dependent DFT and photoluminescence
« on: December 6, 2021, 09:46 »
Regarding to the TD-DFT, QuantumATK doesn't have it.
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2
General Questions and Answers / Re: Polyimide not available in database
« on: December 6, 2021, 09:45 »
The below link will guide how to build the polymer.
https://docs.quantumatk.com/tutorials/polymer_builder/polymer_builder.html
https://docs.quantumatk.com/tutorials/polymer_builder/polymer_builder.html
3
General Questions and Answers / Re: Adsorption energy
« on: November 17, 2021, 13:14 »
In the LCAO calculator, the adsorption energy shows better accuracy with Counterpoise correction. When you open the calculator, you can see the Counterpoise section and add it in the script as ticking and selecting the adsorbent.
4
General Questions and Answers / Re: Settings for 2x Intel Xeon 6226R
« on: October 25, 2021, 11:30 »
Thanks for your updates.
5
General Questions and Answers / Re: Settings for 2x Intel Xeon 6226R
« on: October 15, 2021, 14:38 »
What kind of job do you run? Is it LCAO, Force field or PW? It depends on it. If you run the LCAO or PW, more mpi is better performance. (depending on the K-point) But if you run the force field, 1 node with multiple threads (ex, 8, 16) will be better performance. In fact, it depends on the hardware and conditions. You can test a few cases then you will be sure best one in your setting.
6
General Questions and Answers / Re: Log details not appear
« on: October 15, 2021, 14:34 »
Are you sure running the job? It seems not to start the job.
7
General Questions and Answers / Re: Peak of Density of State
« on: October 8, 2021, 13:51 »
You can plot the DOS spectrum with two different methods. There is an option to select the Gauissian or tetrahedron spectrum, but the current version doesn't include it in the GUI.
See https://docs.quantumatk.com/manual/Types/DensityOfStates/DensityOfStates.html#densityofstates-c
You can plot it such as the below one:
# read DOS object from file
dos = nlread('CNT70.hdf5', DensityOfStates)[0]
# make list of energies
energies = numpy.arange(-14,5,0.01)*eV
# calculate the DOS spectrum with two different methods
dos_t = dos.tetrahedronSpectrum(energies)
dos_g = dos.gaussianSpectrum(energies, broadening = 0.2*eV)
#plot the spectra using pylab
import pylab
pylab.figure()
pylab.plot(energies.inUnitsOf(eV), dos_t.inUnitsOf(eV**-1))
pylab.plot(energies.inUnitsOf(eV), dos_g.inUnitsOf(eV**-1))
pylab.xlabel("Energy (eV)")
pylab.ylabel("DOS (1/eV)")
pylab.show()
See https://docs.quantumatk.com/manual/Types/DensityOfStates/DensityOfStates.html#densityofstates-c
You can plot it such as the below one:
# read DOS object from file
dos = nlread('CNT70.hdf5', DensityOfStates)[0]
# make list of energies
energies = numpy.arange(-14,5,0.01)*eV
# calculate the DOS spectrum with two different methods
dos_t = dos.tetrahedronSpectrum(energies)
dos_g = dos.gaussianSpectrum(energies, broadening = 0.2*eV)
#plot the spectra using pylab
import pylab
pylab.figure()
pylab.plot(energies.inUnitsOf(eV), dos_t.inUnitsOf(eV**-1))
pylab.plot(energies.inUnitsOf(eV), dos_g.inUnitsOf(eV**-1))
pylab.xlabel("Energy (eV)")
pylab.ylabel("DOS (1/eV)")
pylab.show()
8
General Questions and Answers / Re: Calculate Local Density of States perpendicular to device transport direction
« on: September 24, 2021, 12:30 »
Latest version(S2021.06) can select the direction (a, b, c) in the local density of state analyzer. I recommend to upgrade your version.
9
General Questions and Answers / Re: Problem in introduce Force convergence, Vacuum and setting camera
« on: September 13, 2021, 15:39 »
Have you tried to swap the unit cell axes in the builder>Bulk Tools> Swap Axes? Visually you can see the swap the axes.
10
General Questions and Answers / Re: OSError: Unable to open file
« on: September 8, 2021, 12:46 »
Can you describe more details?
- What kind of file did you want to open?
- Which version do you use?
- Is it Linux or windows?
- What kind of file did you want to open?
- Which version do you use?
- Is it Linux or windows?
11
General Questions and Answers / Re: Photoluminosence spectra calculation?
« on: September 3, 2021, 13:56 »
The QuantumATK doesn't have this feature.
12
General Questions and Answers / Re: Raman spectra calculation
« on: September 3, 2021, 13:41 »
It is not possible in the different temperature.
See https://docs.quantumatk.com/manual/Types/RamanSpectrum/RamanSpectrum.html
See https://docs.quantumatk.com/manual/Types/RamanSpectrum/RamanSpectrum.html
13
General Questions and Answers / Re: I-V of the nanowire is not able to converged
« on: September 3, 2021, 13:33 »
It is hard to support this problem because it really depends on the configurations.
Can you try very small steps such as 0.01V, 0.02V instead of 0.2V?
Can you try very small steps such as 0.01V, 0.02V instead of 0.2V?
14
General Questions and Answers / Re: How to get the range of x-axis from the bandstructure ?
« on: September 3, 2021, 13:28 »
Did you define the Brillouin zone route in BandStructure analyzer? The X axis should be Brillouin zone which is automatically/manually set in the BandStructure analyzer.
Regarding to the effective mass, see the following link:
https://docs.quantumatk.com/manual/Types/EffectiveMass/EffectiveMass.html
Regarding to the effective mass, see the following link:
https://docs.quantumatk.com/manual/Types/EffectiveMass/EffectiveMass.html
15
General Questions and Answers / Re: The setting of Interatomic
« on: September 3, 2021, 13:19 »
No, it doesn't have a specific analyzer for the chemical bonding.