QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on March 27, 2015, 07:26

Title: Optical spectrum
Post by: ams_nanolab on March 27, 2015, 07:26

I was going through the tutorial http://quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html

I have few questions about this
1. If I want to study a material with anisotropic dielectric constant, how to modify the script in the tutorial?

2. I am trying to simulate the same for mos2 with the original script given, but getting the following error
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 2014.2 [Build 811a2e4]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
C:\Program Files (x86)\QuantumWise\VNL-ATK-2014.2\bin\python27.zip\NL\CommonConcepts\PhysicalQuantity.py:474: RuntimeWarning: divide by zero encountered in divide


What's wrong?

Title: Re: Optical spectrum
Post by: Anders Blom on March 29, 2015, 12:55

Some error in your modified script.

Title: Re: Optical spectrum
Post by: ams_nanolab on April 3, 2015, 14:51

no, actually I'm running the same script. It should give at least for one of the components. But I am getting the error.

Title: Re: Optical spectrum
Post by: Anders Blom on April 3, 2015, 21:32

You mentioned MoS2, so the script cannot be identically the same (at least no the "complete" script, with geometry and calculator, etc). As usual, we can't really help troubleshoot a calculation if we don't have all details.

Title: Re: Optical spectrum
Post by: ams_nanolab on April 6, 2015, 07:56

Okay I am sending the nc files etc. by mail.  ;D