[ase-users] NEB using Vasp

[Yohannes, Asfaw Geremew (SCC)]

Dear Min-Cheol,

Thank you for your reply. To answer the question, no I am not using VTST patched VASP. I think ASE works independently and has no connection with VTST tools. If I am wrong, may someone correct me?

Best regards,
Asfaw



From: "김민철" < >
Sent: Wednesday, November 7, 2018 1:41 AM
To: Yohannes, Asfaw Geremew (SCC) <asfaw.yohannes at kit.edu>
Subject: RE: [ase-users] NEB using Vasp


Dear Yohannes,



I'm not an ASE guru, but have you re-compiled your VASP code with the VTST plug-in?



I'm not sure whether ASE pulls the force intrinsically or use the VTST output forces, but if it's the latter you have to use the VTST-VASP.



Hope this helps.



M.-C.



=============================================

Dr. Min-Cheol Kim



Post Doc.

Computational Science Research Center

Korea Institute of Science and Technology (KIST)

Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791

Republic of Korea



Cell : +82-10-5376-9401

Email : mincheolkim at kist.re.kr

=============================================






-----------------------원본 메세지-----------------------
보낸사람: "Yohannes, Asfaw Geremew (SCC) via ase-users "<ase-users at listserv.fysik.dtu.dk>
받는사람: ase-users <ase-users at listserv.fysik.dtu.dk>
보낸시간: 2018-11-06 22:13:16 GMT +0900 (Asia/Seoul)
제목: [ase-users] NEB using Vasp





Dear ASE users,



I am trying to run NEB calculation for the diffusion of oxygen atom from one site to another on nanoparticle using vasp calculator. The calculation is converged but when I try to visualize the trajectory with "ase gui"→tools→NEB, it does not work.
I got the following error message when I try ase gui:

===============================

'The property "{0}" is not available.'.format(name))
ase.calculators.calculator.PropertyNotImplementedError: The property "forces" is not available.
===============================



 I followed the NEB tutorials given in ASE and used similar procedure. I have attached herein the script I used for the calculation. The initial and final structures trajectory file was pre-optimized.

 Did I do something wrong here? I appreciate your help in this regard.



best regards,

Asfaw




[Image removed by sender.]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181107/03492066/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ~WRD000.jpg
Type: image/jpeg
Size: 823 bytes
Desc: ~WRD000.jpg
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181107/03492066/attachment.jpg>