VNL error

[perfetti]

Dear Everyone,
        I was doing a structure relaxation for a unit cell, and I was recording its relaxation trajectory. However, I got this error when I was trying to view the trajectory file:

The following error message was generated when running the script:
Not all of the given cartesian coordinates have three coordinates.
Typically this is caused by a syntax error or a spelling mistake; the message above should be helpful in correcting the issue in such cases.
If you believe the error is caused by VNL itself, please report the issue to QuantumWise, and make sure to include the traceback (click "Show Details...") and the script.

Could anyone explain this error to me, and tell me if my relaxation result is correct with this error happening?

[Anders Blom]

That looks weird, but you will need to share more details, input scripts and perhaps log file, even NC file of the trajectory, else there is little chance to help.

[perfetti]

Dear Dr. Blom,
        The attatched is the input script, please check it out.
        The trajectory nc file is too large to upload, though.
        Thank you.
        Best regards.

[Anders Blom]

Sorry I didn't read your comment carefully. How long does it take to generate the trajectory file? I'd prefer not to have to run for a whole day to get it, then perhaps you can email it via http://sprend.com or a similar service.

It's a very bad idea to use the same file for the trajectory and the results, this may have caused the problems. Can you try to rerun with different files and see if the error remains?

Also, please use ATK 12.8.2 to avoid issues with large NC files, there was a bug about this.

[perfetti]

Dear Dr. Blom,
        I didn't save the trajectory file in the same name as the relaxation file. It's just 1100kB but it already exceeds the maximum limit. I've already sent it to you via the link you mentioned. The relaxation file is also attatched.
        Thank you for your patience. BR.

         

[Anders Blom]

I have no problem opening and visualizing the trajectory file you sent in ATK/VNL 12.8.2.