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Messages - mlee

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Regarding to the TD-DFT, QuantumATK doesn't have it.

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. 

Thanks for your updates.

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.

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.

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.

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.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)")

Latest version(S2021.06) can select the direction (a, b, c) in the local density of state analyzer. I recommend to upgrade your version.

Have you tried to swap the unit cell axes in the builder>Bulk Tools> Swap Axes? Visually you can see the swap the axes.

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?   

The QuantumATK doesn't have this feature.

General Questions and Answers / Re: Raman spectra calculation
« on: September 3, 2021, 13:41 »
It is not possible in the different temperature.

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? 

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:

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.

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