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+)?
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2
Future Releases / Re: Free VNL
« on: May 23, 2018, 16:33 »
Thanks. And what about possibility to port existing VNL-GUI (academic) licences to a new system?
3
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?
4
General Questions and Answers / Re: Arrhenius plot
« on: July 22, 2017, 11:55 »
Okay. Good. But does the index follow the gID number? or independent?
5
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?
6
General Questions and Answers / Re: Spiral CNT
« on: July 20, 2017, 11:55 »
What I want is something different. The open end to look like a rolled up carpet/ swiss roll.
7
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.
8
General Questions and Answers / Re: Energy per atom of metal
« on: July 10, 2017, 09:04 »
In the case of Na for example, I add the BCC Na structure from database (i.e. Na(beta)), use 16x16x16 k-points to simulate bulk and as the cell contains just one atom, that should be the total energy/atom (Em) of BCC Na?
Also how I get the cohesive energy of Na? Simulate a single na atom and subtract from previous energy/atom(Em)?
Also how I get the cohesive energy of Na? Simulate a single na atom and subtract from previous energy/atom(Em)?
9
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) ?
10
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.
11
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
12
General Questions and Answers / Re: 2016.4 Builder-Change Lattice
« on: April 19, 2017, 16:41 »
I can't send the exact file (as it is part of ongoing work), I will try to find a similar file and send you.
13
General Questions and Answers / Re: 2016.4 Builder-Change Lattice
« on: April 19, 2017, 15:23 »
Original structure was built on 2016.3 and then c direction was expanded for having large vacuum. But after opening the structure in 2016.4 and saving a new .py file, it is now possible to change lattice etc.
I think it was more of a version problem.
I think it was more of a version problem.
14
Installation and License Questions / Re: 2016.3 old version
« on: April 18, 2017, 20:25 »
Thanks this helps.
15
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?