Messages

31

General Questions and Answers / Re: Density

« on: March 16, 2015, 22:47 »

Yes, relax the structure including the size of the box, and sum the weight of the atoms in the box and divide by the volume

32

General Questions and Answers / Re: No of channels

« on: February 16, 2015, 16:35 »

You can get the number of channels by calculating the transmission eigenvalues, see forinstance

http://www.quantumwise.com/documents/tutorials/latest/ATKTutorialDevice/index.html/chap.analysis.html#sect1.eigenchannel

http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissioneigenvalues.html

33

General Questions and Answers / Re: Negetive Charging energies in SET

« on: November 27, 2014, 16:28 »

If you question relates to a tutorial, please specify which page and line in the tutorial

34

General Questions and Answers / Re: Contour plot of the C component of the linear response current density

« on: November 27, 2014, 16:26 »

Please find attached the script we used

35

General Questions and Answers / Re: Computed residual : 1.#INF0e+000 #

« on: November 13, 2014, 00:16 »

Something is wrong in the calculation then. Try to make the metallic region larger and make the distance between the dielectric and the device larger, maybe 1 Å.

36

General Questions and Answers / Re: Zero bias TMR

« on: November 13, 2014, 00:11 »

Check the tutorial
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/

You can also query a transmission spectrum for the conductance,
check:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissionspectrum.html

37

General Questions and Answers / Re: Spin current calculation

« on: November 13, 2014, 00:06 »

check this tutorial
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/

38

General Questions and Answers / Re: Tight Binding Model and DFT applied to the density of state (DOS) for Graphene

« on: September 1, 2014, 22:54 »

you need  a lot of k-points to get it right, I guess this is the problem

39

General Questions and Answers / Re: Optimization of benzene molecule

« on: September 1, 2014, 22:52 »

In the scripter select optimization-> OptimizeGeometry

40

General Questions and Answers / Re: Optical conductivity

« on: September 1, 2014, 22:50 »

It is the 3D conductivity, please check with the units,
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.appendix.html#sect1.appendix.optical

41

General Questions and Answers / Re: Total dipole moment

« on: August 10, 2014, 23:40 »

The dipole is a vector, what you ask for is the length of the vector which is easily calculated as Sqrt(mx*mx+my*my+mz*mz)

42

General Questions and Answers / Re: binding energy of hexagonal nanowire

« on: August 4, 2014, 08:14 »

You rescale the energy of the bulk system to have similar number of atoms as the nanowire, i.e. 30/2=15

43

General Questions and Answers / Re: Optical spectrum question

« on: August 4, 2014, 08:12 »

You need to save the data of the plot, by right clicking and then you can transform energy to frequency by dividing by plancks constant.
You can also do this in python with pylab by following the example in the tutorial.

44

General Questions and Answers / Re: Si Nanowire

« on: August 4, 2014, 07:44 »

we have a new tutorial for this which will be posted within the next 1-2 weeks

45

General Questions and Answers / Re: Dielectric constant of thin InN slab

« on: August 4, 2014, 07:40 »

We have the tutorial
http://www.quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/
note there is a volume term, so you need to rescale the result with the fraction of the vacuum, i.e.
V/V_wire where V is the volume of the unit cell and V_wire the volume of the wire.

With M_GGA the results should be accurate.
Note you need to fix the c-value of the MGGA functional, new tutorial regarding this will be published within 1-2 weeks,