Topics

16

General Questions and Answers / two probe set up with two different electrodes

« on: September 8, 2017, 12:24 »

Dear ATK users,
I want to study a two probe set up using two different electrodes. How can I build the set up in atk???

17

General Questions and Answers / transmission eigenstate

« on: June 30, 2017, 09:56 »

Dear Sir/Madam,

Will you please apprise me what is the significance of different colors in the transmission eigenstate projection?

18

General Questions and Answers / Phonon Parallelization

« on: July 14, 2016, 08:30 »

Dear ATK users,

I'm willing to perform a phonon calculation for a system with 16 atoms in the unit cell. Now as I was checking the tutorial (http://quantumwise.com/publications/tutorials/item/836-silicon-phonon-bandstructure), I got a bit confused about the parallelization. According to that tutorial I should run my calculations with 16x3=48 MPI processes, is it so? We have ATK 13.8 with 16-core license. But the calculation is not getting started when using 4 nodes with 4 cores per node.

19

General Questions and Answers / Refractive Index Script

« on: July 2, 2016, 12:02 »

Dear ATK users,

I'm using the script refractive_index.py (mentioned at the bottom of the following page: https://quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html) to generate the plot for refractive index and absorption coefficient. I'm getting the figure but I didn't find any option to export the data. How can I get the data of this plot?

20

General Questions and Answers / Electron Count Discrepancy

« on: June 22, 2016, 12:17 »

Dear ATK Users,

I'm trying to calculate the molecular energy spectrum of a periodic system with 16 atoms in the unit cell. I have taken different geometries having different cell parameters, all having the same number of atoms in the unit cell. But the output electron counts are different for different geometries. Why is this happening?

21

General Questions and Answers / conductance

« on: May 30, 2016, 13:33 »

Dear atk users,
Can you please tell me how can I calculate the conductance values from the IV curve using atk?

22

General Questions and Answers / Transmission pathways

« on: June 23, 2015, 10:37 »

Dear atk users,
In transmission pathways analysis , pathways for spin=up is only showing at the text representation of the nc file. Is it possible to get transmission pathways for spin=up and spin=down separately and together also?

23

General Questions and Answers / convergence problem

« on: May 13, 2015, 11:10 »

Dear atk users,
I was doing transmission spectrum analysis of a two probe system, having a molecule of 4 cobalt atoms. But it is not converging. When I am increasing step numbers it is doing only 99 steps. I have tried to converge by increasing basis, but the job suddenly stopped. Please help.

24

General Questions and Answers / change of space group after optimization

« on: January 29, 2015, 10:23 »

Dear ATK users,
                         I tried to create Phosphorene-2D crystal using the steps provide by atk. I have made a supercell 2x2x1, while exporting the configuration to cif format, the corresponding file is having P -1 space group but in builder->bulk tools->crystal symmetry info  it is showing space group 53. Further added after optimizing the structure the space group has been changed showing space group 10, why is it so??
Please find the corresponding files  in the attachments. Please help me out......

25

General Questions and Answers / problem getting triplet state

« on: January 27, 2015, 11:51 »

Dear atk users,
I have taken a molecule having an atom with d2 valence shell electronic configuration, to get triplet state I take initial spin 1, but in the molecular energy state calculation it is showing equal number of up and down spin electron. Please help.

26

General Questions and Answers / changing Temperature of electrode and device

« on: December 6, 2014, 08:06 »

Dear atk users,
I am trying to change the temperature of electrode and device. Though I am changing it in the python file, in the nc file it is shown the old default temperature. How can I solve the problem??? Please suggest.


With best regards,
sayantanu
jrf, university of calcutta