Messages

16

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: September 19, 2016, 10:39 »

In case you missed the news, ATK 2016.1 has been released where this issue with OMX basis set is fixed + support has been added for opening broken NC files produced by 2016.0 (in case you manually fixed the script problem).

http://quantumwise.com/products/download

17

General Questions and Answers / Re: File on lab floor not avaiable

« on: August 19, 2016, 00:19 »

yes, you were using the demo license where all features are available.
The VASP-plugins in VNL are not included in the free VNL license for academics, for that you will need to purchase a license.
Feel free to contact sales@quantumwise.com for more information.

18

General Questions and Answers / Re: MGGA is suitable for the transport calculation of two-probe configuration

« on: August 17, 2016, 17:43 »

Sure, see these two tutorials:
http://docs.quantumwise.com/tutorials/nisi2-si/nisi2-si.html
http://docs.quantumwise.com/tutorials/silicon_pn_junction/silicon_pn_junction.html

and this publication http://dx.doi.org/10.1016/j.sse.2015.09.005

19

General Questions and Answers / Re: Export POSCAR: Cartesian and Direct

« on: August 10, 2016, 14:09 »

Hi Mark,

by following the instruction reported in How to write an AddOns for VNL  you should be able to write this functionality yourself.
In this case, I made the effort and you can find the plugin attached to this post.
Simply save the file, extract it, and copy the POSCARCartesianExporter folder in the ~/QuantumWise/VNL-ATK-2016/lib/python2.7/site-packages/AddOns/ folder (~/QuantumWise/VNL-ATK-2016 is your installation directory).

Now, in the Builder when you right click on the stash item to export, you will have the "POSCAR Cartesian" option in the file list.

Hope this help.

20

General Questions and Answers / Re: Error on Analysis Bar Add-on

« on: August 10, 2016, 09:59 »

The error is related to the OMX bug reported here: http://quantumwise.com/forum/index.php?topic=4268.msg19464#msg19464
We will release the fix soon.

21

General Questions and Answers / Re: ion bombarment graphene nanoribbon

« on: August 8, 2016, 10:13 »

Sure.

22

General Questions and Answers / Re: Creating ions using Builder

« on: August 8, 2016, 09:58 »

With VNL and in the Builder in particular, you can create the structure of your molecule/crystal/... , i.e. coordinates of your atoms in space.
Making your system charged is something you will need to do within VASP.

23

General Questions and Answers / Re: APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

« on: August 5, 2016, 22:05 »

Hi Yasheng,
can you add your full input script and specify how you run it? i.e. in parallel, which version of ATK, ...
thanks.

24

General Questions and Answers / Re: Error when reading .nc files in VNL 2016.0

« on: August 4, 2016, 11:11 »

This is related to the bug mentioned here http://quantumwise.com/forum/index.php?topic=4268.msg19464
This will be fixed. Notice that all analysis which you might have are performed and loaded correctly.

25

General Questions and Answers / Re: Error on Analysis Bar Add-on

« on: August 4, 2016, 09:40 »

Can you attach full input script? thanks.

26

General Questions and Answers / Re: Computational Chemistry Importer?

« on: August 3, 2016, 22:18 »

NetCDF format is also used by ATK (all nc files ATK writes and reads)
see http://docs.quantumwise.com/manuals/Types/nlsave/nlsave.html#notes

the computational chemistry importer plugins  use cclib to parse data from many quantum chemistry codes output files.
see http://cclib.github.io/

agree, documentation about this plugin is lacking but coming soon...

PS note that you will have to choose to select "Any files" type to see and import the relevant files.

27

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 3, 2016, 21:50 »

missed the part mentioning the script generator!! ?? sorry. my mistake, indeed it seems like a bug.
plus I even wrote it wrong, you should break the line after the first Oxygen:

Code

# Basis set for Oxygen
OxygenBasis = OpenMXBasisSet(
    element=PeriodicTable.Oxygen,
    filename="openmx/pao/O7.0.pao.zip",
    atomic_species="s2p2d1",
    hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    filling_method=SphericalSymmetric,
    onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    pseudopotential=NormConservingPseudoPotential("normconserving/upf2/O_CA13.upf.zip"),
    )

thank you both for reporting it, we'll keep you posted!

28

General Questions and Answers / Re: visualizing trajectory file in builder using ATK-VNL 2016

« on: August 3, 2016, 10:08 »

Yes, this operation is not possible in VNL 2016. thanks for the feedback, we will consider reintroducing it!

In the meanwhile, you can select the Movie tool from the LabFloor, select the desired configuration (not only the last one) and use the bottom right arrow to send the structure to the Builder, see screenshot attached.

29

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 3, 2016, 10:03 »

Not a bug.
the lines should read:

Code

OxygenOxygenBasis = OpenMXBasisSet(
    element=PeriodicTable.Oxygen,
    filename="openmx/pao/O7.0.pao.zip",
    atomic_species="s2p2d1",
    hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    filling_method=SphericalSymmetric,
    onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    pseudopotential=NormConservingPseudoPotential("normconserving/upf2/O_CA13.upf.zip"),
    )

same for the CopperCopperBasis definition.

Also, next time please attach the full script.

30

General Questions and Answers / Re: Strain, POSCAR's and KPOINTS

« on: July 28, 2016, 08:50 »

This question is very much related on how vasp code works, as you also pointed out. You need to direct this question to VASP support