Topics

46

General Questions and Answers / To converge optical spectra

« on: June 21, 2016, 08:01 »

What's the rule of thumb to converge optical spectra w.r.t. the no. of bands to be included above and below the Fermi level? If I look for spectra in the range of 0-5 eV, so it should include all the bands within -2.5 eV to +2.5 eV ? But I have noticed if there are say 100 bands in the energy range and I go on increasing even more bands (say 200-300) the spectra still changes, although so many bands may not be even present in the said energy range. What am I missing? 

47

General Questions and Answers / Thermal coefficients plots

« on: June 16, 2016, 17:39 »

How exactly are thermal coefficient plots created? And why does the contribution due to phonons remain flat over the range of energies, while the phonon transmission isn't?

48

General Questions and Answers / Thermoelectric coeffs plugin

« on: June 15, 2016, 08:17 »

In the plot window of thermoelectric coeff. what is the difference between conductance and thermal conductance in the drop-down list?

49

General Questions and Answers / Run jobs in queue -GUI

« on: June 10, 2016, 10:55 »

How to add a number of jobs and run them in queue, if I hit the play button it just finishes the first job and stops, not sequentially run one job after the other.

50

General Questions and Answers / Running mpi in windows

« on: June 7, 2016, 12:12 »

Is it possible to run ATK in parallel in Windows 64 bit? For linux we use the mpiexec command but how to do something similar in windows?

51

General Questions and Answers / Optical spectra k-points

« on: May 11, 2016, 12:58 »

For 1 D / 2D / 3D material what should be ideal k-point setting for optical spectra? For DOS it should be dependent on the dimension of the material , but will that hold for optical spectra as well?

52

General Questions and Answers / Electric Field MD simulation

« on: May 6, 2016, 08:06 »

Is it possible to get through MD simulations in ATK how a point defects will move through a material upon application of electric/ magnetic fields?

53

General Questions and Answers / Stanene Structure

« on: May 3, 2016, 08:26 »

I want to make the structure of stanene as in http://arxiv.org/ftp/arxiv/papers/1506/1506.01601.pdf

Please help me how to do it.

54

General Questions and Answers / PDOS by tag

« on: April 21, 2016, 10:05 »

How can I analyze the pDOS on certain atoms in a configuration by tag or by elements?

55

General Questions and Answers / Ubuntu or OpenSUSE

« on: April 12, 2016, 10:31 »

Does QuantumWise 2015.1 run on Ubuntu 14.04.4 LTS/  Ubuntu 15.10? I saw the posts http://quantumwise.com/forum/index.php?topic=2727.0 and http://quantumwise.com/support/faq/item/627-vnl-problems-on-ubuntu, that it has problems on ubuntu platforms.
What would be a good desktop linux environment for ATK?
I am thinking of Ubuntu/ OpenSUSE, which is better for running QuantumWise ? 

56

General Questions and Answers / mechanical properties

« on: April 11, 2016, 14:37 »

How to calculate mechanical properties of CNTs using ATK?

57

Future Releases / multi-particle optical spectra

« on: April 11, 2016, 14:21 »

The present ATK versions calculate optical spectra with the single particle Kubo-Greenwood formalism. Please try to include multi-particle approaches (like by SCC solution of Bethe-Slapter equation) in coming version.

58

General Questions and Answers / Device capacitance

« on: April 4, 2016, 06:50 »

How can I get the capacitance of a device configuration (i.e. capacitance between left and right leads)?

59

General Questions and Answers / Spectral current extract data

« on: March 7, 2016, 09:19 »

Hi I want to plot spectral current data in different colors for different bias (form the I-V plot) , so I need to extract the data in multiple columns, but I can't get it in that format. Can you help how to extract the data so I have different data sets for each bias point?

60

General Questions and Answers / Stanene structure

« on: January 22, 2016, 12:38 »

How to make unit cell of stanene (monolayer tin) as in http://arxiv.org/ftp/arxiv/papers/1506/1506.01601.pdf

I tried cleaving tin alpha (111) but the output seems different.