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Topics - ams_nanolab

Pages: 1 ... 5 6 [7] 8 9 ... 11
91
General Questions and Answers / FHI-aims
« on: July 8, 2015, 10:32 »
Do we need to have FH-aims separately installed or does it come included in the ATK 2014.2 ? I am getting this error

The calculation will start from scratch.
################################################################################
#                                                                              #
# FHI-aims calculator error.                                                   #
#                                                                              #
# ============================================================================ #
#                                                                              #
# An error encountered in the FHI-aims run. Restart does not work with         #
# hybrids. Starting calculation from scratch.                                  #
#                                                                              #
################################################################################
+------------------------------------------------------------------------------+
|                                                                              |
| FHI-aims calculation  [Started Wed Jul 08 10:26:23 2015]                     |
|                                                                              |
+------------------------------------------------------------------------------+
The configuration files have been successfully read in.
SCF iteration:      | Initialization

does this mean FH-calculator is integrated in ATK 14.2  :o

92
Future Releases / Distance measure tool in builder
« on: June 26, 2015, 23:16 »
Please include a distance measurement tool (between atoms) in the builder.

93
General Questions and Answers / ATK merchandise
« on: June 24, 2015, 13:52 »
How about launching some ATK merchandise / givaway for users? Could be fun  ;) :D ;D

94
Future Releases / Better plotting options in optical spectra
« on: June 24, 2015, 13:50 »
Sometimes in optical spectra the peaks get covered by the legends. There's no way to remove that other than doing a fresh simulation for a wider x axis. If the legends could be movable it would be helpful.

95
General Questions and Answers / JDOS and optical transition
« on: June 24, 2015, 10:52 »
Is it possible to compute the joint density of states (JDOS) in low-dimensional systems such as 2D slabs, 1D nanowires in ATK?

In fact it would be very helpful to have a python script for such calculation (from the optical spectra).

Also is there any way of knowing the K points involved in optical transitions in such systems from DOS/ PDOS data?
 

96
General Questions and Answers / Optical absorption yy and zz component
« on: June 23, 2015, 10:02 »
In the script

http://quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html
It is given....
-------------------------------------
# get the real and imaginary part of the e_xx component of the dielectric tensor
d_r = spectrum.evaluateDielectricConstant()[0,0,:]
d_i = spectrum.evaluateImaginaryDielectricConstant()[0,0,:]
----------------------

what do I do to select the e_zz component of the tensor? I cant understand the index in [0,0,:] as it is unlike [x,y,z]



97
General Questions and Answers / Builder showing white background
« on: June 18, 2015, 14:41 »
I'm trying to run ATK on Debian (Rex Wheezy), when I open builder its' showing white background. The system info is


Virtual NanoLab - Atomistix ToolKit - Version 2014.2
======================================================
System information
===================
Build: 2014.2.811a2e4
Platform: Linux
Python 2.7.2
Qt 4.8.5
PyQt 4.10.3

OpenGL information
===================
Vendor: Tungsten Graphics, Inc
Renderer: Mesa DRI Intel(R) Sandybridge Desktop
Version: 3.0 Mesa 8.0.5
Shading language version: 1.30

What's wrong? How to get black / grey background in the builder?

98
General Questions and Answers / AL molecules not bonding
« on: June 18, 2015, 12:22 »
The Al molecules in ATK Builder are not showing any bonds between them, kindly fix this.

99
General Questions and Answers / HSE06 vs GGA
« on: May 25, 2015, 09:13 »
Is HSE06 as good as GGA for energy calculations, structure optimization? I'm trying to simulate black Phosphorous and HSE06 (refernce papers) give different results in formation energy etc. than GGA.PBE.

MGGA-TB09LDA is not suited for energy / optimization thus I can't use that.

Which results are more trustworthy in this regard?

100
General Questions and Answers / Optical spectrum
« 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?

101
General Questions and Answers / Calculations with FHI-Aims
« on: February 9, 2015, 11:19 »
Presently what calculations are supported by FHI-Aims, when used with VNL gui?

102
General Questions and Answers / Work function of oxides
« on: February 3, 2015, 07:04 »
Is it possible to simulate the workfunction of oxides and electron affinity of semiconductors in ATK. There's a tutorial for metals, but is the same methodology applicable for other materials?

http://quantumwise.com/publications/tutorials/item/499-computing-the-work-function-of-a-metal-surface-using-ghost-atoms


103
General Questions and Answers / No of channels
« on: February 3, 2015, 06:58 »
How do I get the correct no. of conducting channels for a nanoribbon/ nanotube system from DOS or the Transmission spectrum in ATK?

104
General Questions and Answers / VB bloch states
« on: January 20, 2015, 06:49 »
How to get the bloch states for the VB. As it happens the relative band index cannot be set negative (-1) from the Bloch state analysis in the script generator.

105
General Questions and Answers / MGGA error
« on: November 17, 2014, 09:22 »
I am trying to run MGGA but getting this error

WARNING                                                                      #
#                                                                              #
# The computed TB09 meta-GGA exchange-correlation potential                    #
# diverged in   0.00 % of the simulation volume, and was                       #
# truncated to be in the range [-10.0000,  10.0000] Hartree                    #
#                                                               

and the simulation is not converging. What to do?

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