Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Messages - mlee

Pages: [1] 2 3 ... 12
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.

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.

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.

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?   

Questions and Answers / Re: Photoluminosence spectra calculation?
« on: September 3, 2021, 13:56 »
The QuantumATK doesn't have this feature.

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:

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.

Questions and Answers / Re: How to set a specific camera view
« on: August 20, 2021, 10:09 »
Did you try to view your configuration in the Viewer/Graphics Properties/Scene?
There are some options on camera with Perspective projection.

Questions and Answers / Re: Extra large system simulation
« on: August 20, 2021, 10:01 »
The error message is mostly from the queue system, not QuantumATK.
At first you need to check with your server requirements such as memory or storages..

Sorry, I cannot find exactly same one.
But the below link will be helpful to run it.

Hope it works for you.

Questions and Answers / Re: Extra large system simulation
« on: August 19, 2021, 13:52 »
I would like to recommend to read as the following link:

Do you mean to assign the Tags on the configuration? If you would like to custom the tags, you can add/delete/modify it in the builder>Selection Tools>Tags. You may see your tags in the force field editor.

Pages: [1] 2 3 ... 12