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11
General Questions and Answers / Current or current density
« Last post by physics on November 12, 2024, 16:24 »
Hello,

In Landauer–Buttiker formula for current dependent on temperature of electrodes of device, why current density is not used. Please let me know.
12
General Questions and Answers / Re: Band Structure
« Last post by Jahanzaib on November 11, 2024, 23:47 »
I am using this code to extract BS, but I got error i tried to fix but its not done. The error is (ValueError: x and y must have same first dimension, but have shapes (21,) and (2, 21, 3395))

from NanoLanguage import *
import pylab as P

# Parameters
ncfile = '/u/jem/wolf6252/N-P/With-hyd/Fe/BS/BS.hdf5'
plotfile = 'plot.png'
ymin = -0.5
ymax = 0.5
# Colors for each band structure (add more if you have more than 4 band structures in the file)
colors = ['r','b','g','m']

bandstructures = nlread(ncfile, Bandstructure)

for i,bs in enumerate(bandstructures):
     P.plot(bs._axisGUI(), bs.evaluate(), colors)

# Set x-ticks = the symmetry points
kticks = [ tick[0] for tick in bs._ticksGUI() ]
ticklabels = [ tick[1].replace('Γ','$\Gamma$') for tick in bs._ticksGUI() ]
P.xticks(kticks,ticklabels)

P.grid(kticks)
P.ylim(ymin,ymax)

P.savefig(plotfile)
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General Questions and Answers / Re: Band Structure
« Last post by Jahanzaib on November 11, 2024, 15:58 »
Many thanks Habib, I am able to change the color.
I have my code to extract DOS, PDOS but I am also interested to refine my code for BS, So I can make my plot more better.
14
General Questions and Answers / Re: Band Structure
« Last post by Habib on November 11, 2024, 15:28 »
Hi Jahanzaib,

Yes, you can change the colour by clicking on the plot editor. From there, select the bands you’re interested in and choose your preferred colour and line width. Please see the attached screenshot for reference.

I’m using QuantumATK 2019.12, but I’m confident there’s a similar option in the new version as well.
cannot help with the python code, but I use the GUI for combining BS and DOS etc.

Kind Regards
Habib
15
General Questions and Answers / Resistivity of Iron in Quantum ATK
« Last post by byronvoyle on November 11, 2024, 03:34 »
Hello, Can anyone suggest me what parameters are needed in ATK to calculate the resistivity of Iron using Boltzmann transport equation? Specifically, factors such as crystal structure, calculation method, k-point lattice, wavelength cutoff, and boundary conditions.

Thanks.
16
General Questions and Answers / Re: Band Structure
« Last post by Jahanzaib on November 10, 2024, 01:41 »
Hello Expert
Is there a way to change the colors for spin up and down bands in the given figure below? I have checked and tried and I haven't find anything to change color. Please see the attached pictures.

Im previous discussion, I was interested to extract BS using python code?
17
General Questions and Answers / Re: Heat capacity of spin-up and spin-down electrons
« Last post by Anders Blom on November 9, 2024, 01:31 »
You can get the (electron) thermal conductance from the transmission spectrum. I'm not sure if heat capacity makes sense to define for an interface, it's usually a material property.
18
Installation and License Questions / Re: Unable to connect license server
« Last post by Anders Blom on November 9, 2024, 01:27 »
You probably need to ensure the relevant ports are open in any firewall between the client and the license server. In particular you need to accept incoming connections to the Windows machine on the server and vendor ports for TCP traffic. If this is not possible due to security rules etc, I would recommend placing a separate license server on the cluster itself.
19
Installation and License Questions / Unable to connect license server
« Last post by chanaprom on November 7, 2024, 15:15 »
Dear all,
I am trying to connect QuantumATK2024.09 from a cluster to my license server installed in Windows. Unfortunately, I obtained the following error:

Cannot check out base license. SCL error message:
Cannot connect to license server system.
 The license server manager (lmgrd) has not been started yet,
 the wrong port@host or license file is being used, or the
 port or hostname in the license file has been changed.
FlexNet Licensing error:-15,570.  System Error: 115 "Operation now in progress"

Could you suggest some solutions to this problem, please? However, as I checked by installing QuantumATK on a computer that is on the same network, the license connection works well.

Thank you in advance!
20
General Questions and Answers / Group velocity for thermoelectric transport properties
« Last post by Sakthi@07 on November 7, 2024, 06:36 »
How to calculate group velocity for thermoelectric devices?
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