[ase-users] NEB using Vasp

Thu Nov 8 15:25:39 CET 2018

Dear all,

the error is not related to VASP but rather to how NEB (or BFGS) in ASE write trajectory files. I made a short test with the EMT calculator with which everyone can reproduce the same error.  Please find attached a script and two input files.

The reason is that NEB does not compute the energy and the forces of the initial and final structures (first and last image in the NEB calculation, respectively). Strikingly, NEBTools only complains if the structures are stored to and read again from file after the NEB run, i.e. the error disappears if you comment out line 42 and it does not matter whether you uncomment line 25 or not. The ase gui NEB tool always complains if line 25 is uncommented because the images have to be stored to file to later use with ase gui. In my opinion there should be some bug.

Here a workaround in the case that the initial structures are produced and stored by other scripts and the analysis is done again by other scripts: The energies and forces must be either stored and passed to the NEB script or recomputed in the NEB script (see line 25). 

Best regards,

Ivan

From: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Yohannes, Asfaw Geremew (SCC) via ase-users
Sent: Wednesday, November 07, 2018 9:30 AM
To: ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] NEB using Vasp

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

Das Bild wurde vom Absender entfernt. Image removed by sender.

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