QuantumWise Forum
December 19, 2014, 16:43 *
Welcome, Guest. Please login or register.
Did you miss your activation email?

Login with username, password and session length
News: ATK 2014.1 now available
 
   Home   Help Search Login Register  
Pages: [1]   Go Down
  Print  
Author Topic: Import/visualize VASP geometries in VNL 2010.02  (Read 6101 times)
0 Members and 1 Guest are viewing this topic.
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 47
Offline Offline

Denmark Denmark

Posts: 3766



View Profile WWW
« on: April 16, 2010, 14:25 »

I have written a small utility that allows you to import VASP geometries to use, or just visualize, in VNL 2010.02.

To use it, drop the attached script on the Custom builder icon in VNL 2010.02. Then, drop your POSCAR/CONTCAR file on the drop zone that says "Drop file here". That's it, really - you should see the structure in the 3D window!

You can then transfer the structure further to the Bulk Builder to modify it, or the Scripter to perform a calculation on it, all using the blue "Send To" arrow in the lower right-hand corner.

Notes:
  • The importer will not attempt to read any comments in POSCAR to figure out the elements. Instead, it relies on a valid POTCAR or OUTCAR file residing in the same directory as the file you dropped.
  • It works fine even if your POTCAR/OUTCAR file is zipped (bz2, gzip, zip).
  • The script is written for VASP 5.x, I'm not sure if it will work with older versions.
  • It will not attempt to read any information about constraints, and if you use Selective Dynamics mode, it will only read the first structure.

If you have a POSCAR file that doesn't work, let us know. We plan to support proper import of VASP input files in VNL soon, so it will be good to test the code.
« Last Edit: August 17, 2010, 13:19 by Anders Blom » Logged
zdhlover
Global Moderator
Heavy ATK user
*****

Reputation: 2
Offline Offline

Posts: 99



View Profile
« Reply #1 on: April 18, 2010, 04:07 »

 Grin Grin Grin

Beautiful work, it's very useful !
 Thanks a lot !
Logged
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 47
Offline Offline

Denmark Denmark

Posts: 3766



View Profile WWW
« Reply #2 on: April 22, 2010, 15:27 »

There is now also a VASP exporter for VNL Smiley
Logged
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 47
Offline Offline

Denmark Denmark

Posts: 3766



View Profile WWW
« Reply #3 on: August 17, 2010, 13:21 »

Latest news:

  • Updated the script, there was a mistake in the reading of Cartesian coordinates, if the POSCAR file uses such.
  • Support for importing VASP files directly will be included in the next major release of ATK (11.2).
Logged
broadcome
New ATK user
*

Reputation: 0
Offline Offline

Korea, Republic of Korea, Republic of

Posts: 9


View Profile
« Reply #4 on: July 29, 2011, 10:41 »

It does not work.
May be, becase of ATK version difference (11.2)
woo....
Logged
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 47
Offline Offline

Denmark Denmark

Posts: 3766



View Profile WWW
« Reply #5 on: July 29, 2011, 11:07 »

In version 11.2 you can actually import POSCAR files directly, you would just drop them directly on the Viewer or Builder. The script still works, however, i.e. there are no errors when you just drop it on the "Custom" icon, I trust that is the same for you?

So more likely there is some minor aspect of your POSCAR file that we haven't considered.

Do you have the POTCAR file in the same directory? This is required, otherwise there is no way to determine the element names, since these are not in the POSCAR, except perhaps as optional comments, but we don't want to rely on that in the import filter.

To troubleshoot further we need more details, however. You can email the POSCAR file to me privately if you don't want to share it here. Also, it would help to know if there are any error messages?
Logged
RegJaden
New ATK user
*

Reputation: 0
Offline Offline

United Kingdom United Kingdom

Posts: 1


View Profile
« Reply #6 on: September 29, 2014, 11:26 »

It does not work.
May be, becase of ATK version difference (11.2)
woo....

I didn't work for me either. I wanted to use this as well.
Logged
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 47
Offline Offline

Denmark Denmark

Posts: 3766



View Profile WWW
« Reply #7 on: September 29, 2014, 11:30 »

In which version? VNL 2014, now available on the website, has extensive VASP support, both to generate POSCAR files but also read output results from VASP, like CHGCAR etc. See http://quantumwise.com/publications/tutorials/itemlist/category/47-vnl-for-vasp
Logged
Pages: [1]   Go Up
  Print  
 
Jump to:  

Powered by MySQL Powered by PHP Powered by SMF 1.1.20 | SMF © 2006-2008, Simple Machines Valid XHTML 1.0! Valid CSS!