1
General Questions and Answers / ionic pseudopotential
« on: May 31, 2018, 09:58 »
Is it possible to define ions in ATK? And how we can find/build the pseudopotentials required for calculation of ions (e.g. Li+, Na+)?
Show Posts
This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.
2
Future Releases / Free VNL
« on: May 6, 2018, 07:43 »
Is the free VNL program ended permanently or is it going to restart in future? 
Also in case a existing free VNL-GUI user needs to port a license (say due to hardware failure) to a new system, is there any option for such?
Also in case a existing free VNL-GUI user needs to port a license (say due to hardware failure) to a new system, is there any option for such?
3
General Questions and Answers / Arrhenius plot
« on: July 21, 2017, 13:10 »
While using the script 'IV-n-log.py' as in http://docs.quantumwise.com/casestudies/ag_si_interface/ag_si_interface.html with version 2016.4, I am getting the following error
Traceback (most recent call last):
File "2.py", line 34, in <module>
config = nlread(filename,DeviceConfiguration)[1]
IndexError: list index out of range
What should I do?
Traceback (most recent call last):
File "2.py", line 34, in <module>
config = nlread(filename,DeviceConfiguration)[1]
IndexError: list index out of range
What should I do?
4
General Questions and Answers / Spiral CNT
« on: July 19, 2017, 12:38 »
Hi, I want to make a spiral CNT (rolled up graphene) structure, but can't do with the builder in ATK 2016.4. I tried with the tube wrapper plugin but it's not working properly. Kindly help.
5
General Questions and Answers / Energy per atom of metal
« on: July 10, 2017, 07:49 »
How to calculate energy/atom of metals as Li or Na (bulk) ?
6
General Questions and Answers / data points complex bs
« on: May 9, 2017, 13:57 »
Hi,
I needed to extract a particular band in the complex band-structure, but don't quite understand form the exproted data file which point to pick. Kindly help. Attached is the screenshots (showing the band and axis values). I can't put the whole CBS picture as it's a part of my unpublished work.
I needed to extract a particular band in the complex band-structure, but don't quite understand form the exproted data file which point to pick. Kindly help. Attached is the screenshots (showing the band and axis values). I can't put the whole CBS picture as it's a part of my unpublished work.
7
General Questions and Answers / Builder error
« on: May 7, 2017, 20:25 »
Hi, while using translate tool in the builder in 2016.4, I often get this error pasted below:
Traceback (most recent call last):
File "/home/ams/QuantumWise/VNL-ATK-2016.4/lib/python2.7/site-packages/AddOns/BuilderCore/PanelPlugins/TranslatePlugin.py", line 173, in applyClicked
translation = _computeTranslation(configuration, self.translation(), fractional)
File "/home/ams/QuantumWise/VNL-ATK-2016.4/lib/python2.7/site-packages/AddOns/BuilderCore/PanelPlugins/TranslatePlugin.py", line 227, in _computeTranslation
translation = gui_translation*Angstrom
File "./zipdir/NL/CommonConcepts/PhysicalQuantity.py", line 2001, in __mul__
NLValueError: Multiplying the unit Ang with "[None, None, -1.0]" of type <type 'list'> failed.
what is the solution to this
Traceback (most recent call last):
File "/home/ams/QuantumWise/VNL-ATK-2016.4/lib/python2.7/site-packages/AddOns/BuilderCore/PanelPlugins/TranslatePlugin.py", line 173, in applyClicked
translation = _computeTranslation(configuration, self.translation(), fractional)
File "/home/ams/QuantumWise/VNL-ATK-2016.4/lib/python2.7/site-packages/AddOns/BuilderCore/PanelPlugins/TranslatePlugin.py", line 227, in _computeTranslation
translation = gui_translation*Angstrom
File "./zipdir/NL/CommonConcepts/PhysicalQuantity.py", line 2001, in __mul__
NLValueError: Multiplying the unit Ang with "[None, None, -1.0]" of type <type 'list'> failed.
what is the solution to this
8
General Questions and Answers / 2016.4 Builder-Change Lattice
« on: April 18, 2017, 19:53 »
The change lattice option is not working for the 2016.4 builder, screenshot attached. The lattice type dropdown list is disabled somehow. What is the problem?
9
Installation and License Questions / 2016.3 old version
« on: April 14, 2017, 11:26 »
Hi I recently installed VNL 2016.4, but need 2016.3 to view some old files, but I can't find the installer anywhere. Could you give me a link to download 2016.3 ?
10
General Questions and Answers / User defined sets
« on: March 7, 2017, 15:05 »
To use user defined sets (in ATK-SE) is it possible to append them within the python file itself?
Say for example if one wants to run simulations on the cloud (ATK on-demand) reading the parameters from a local system won't be possible I suppose?
Say for example if one wants to run simulations on the cloud (ATK on-demand) reading the parameters from a local system won't be possible I suppose?
11
General Questions and Answers / Phonons no of displacements
« on: February 25, 2017, 19:58 »
Is it possible to control the number of small displacements in a phonon calculation?
12
General Questions and Answers / mobility calculations q point
« on: February 25, 2017, 16:47 »
In the manual
http://docs.quantumwise.com/tutorials/mobility/mobility.html
The q point for graphene is defined at (0.1, 0, 0) and e-ph coupling is found by step-wise simulating the bandstructure, phonon bandstructure and so, but if I want to do that all together with a single input file. Is it possible without prior knowledge of bandstructure or phonon BS.
Also how to know the q-point ? and which q-point couples with which k-point ?
http://docs.quantumwise.com/tutorials/mobility/mobility.html
The q point for graphene is defined at (0.1, 0, 0) and e-ph coupling is found by step-wise simulating the bandstructure, phonon bandstructure and so, but if I want to do that all together with a single input file. Is it possible without prior knowledge of bandstructure or phonon BS.
Also how to know the q-point ? and which q-point couples with which k-point ?
13
General Questions and Answers / delV_H and delV_E notation
« on: February 21, 2017, 15:05 »
Has the notation for electrostatic difference potential (delVE) changed with ATK version 2015.x to 2016.x ?
Because earlier it's labeling showed delV_H (which wasn't entirely right as it wasn't Hartree pot. diff) in the viwer for EDP and now shows delV_e ?
Also sign seems reversed when I open old EDD files with new viewer. I can understand the change in labeling but not reversal in the sign.
Please help on this confusion.
Old files viewed in an old version should be right though (apart from the labeling)?
Because earlier it's labeling showed delV_H (which wasn't entirely right as it wasn't Hartree pot. diff) in the viwer for EDP and now shows delV_e ?
Also sign seems reversed when I open old EDD files with new viewer. I can understand the change in labeling but not reversal in the sign.
Please help on this confusion.
Old files viewed in an old version should be right though (apart from the labeling)?
14
General Questions and Answers / Journal references for EDD
« on: February 21, 2017, 13:56 »
Could you point to some Journal references for the electrostatic difference potential , Hartree difference potential calculations?
I can cite the ATK reference manual but that doesn't seem adequate, as I want the original paper references.
I can cite the ATK reference manual but that doesn't seem adequate, as I want the original paper references.
15
General Questions and Answers / Phonon trans without device?
« on: February 21, 2017, 11:33 »
Is it possible to implement phonon transmission spectra from a bulk configuration (like the T(e))?