Requested number of atoms outside of valid range

[Xiaoping Wei]

Dear vampire developer and user, I are trying to model the curve of magnetization for Zr2CoAl, however, some errors are shown in the following: Error! Requested number of atoms 0 on line 8 of unit cell input file UC.ucf is outside of valid range 1-1000,000, exiting. my UC.ucf is attached. I check over the UC.ucf file, and find it is right.
kindly you can give me some valuable advices?
Thank you in advance,

having a good day,

X. P. Wei

[Samuel Westmoreland]

Hello,

On line 8 of your unit cell file you have ‘4 4’ where vampire expects only one number. I think this is where your problem is, so if you try just putting ‘4’ in line 8, hopefully vampire will read it without problem.

Best regards,

Sam

--
You received this message because you are subscribed to the Google Groups "Vampire Users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to vampire-user...@googlegroups.com.
For more options, visit https://groups.google.com/d/optout.
<UC.ucf>

[Xiaoping Wei]

Dear Sam, thank you for your reply to me. I have changed it to 4 according your kind advice, however, the same error is shown again.

Could you give me some other suggestions?

Thank you

Sam

To unsubscribe from this group and stop receiving emails from it, send an email to vampire-users+unsubscribe@googlegroups.com.

[الأستاذ لطرش‎]

Dear Professor Xiaoping,

I was trying to get the same results you've got in your article about CrYCoZ quaternary Heusler, i use SPRKKR to get the exchange coupling Jij but all materials i tried gives bad results like
in the attached output file, please i seek your help since you faced the same problem years ago. 

I used Fully relativiste calculation in SPRKKR

[الأستاذ لطرش‎]

I attached SPRKKR files too

[gabo...@gmail.com]

Hi,

Using your files without any changes to them, one thing I notice right away is a log message that "Cr makes up 100 % of all atoms" while Y, Co, and Ti are 0 % of all atoms in your simulated structure (see screenshot [1]).  Do you see the same thing in your log file?  If you're needing to include the Y, Co, and Ti atoms in your simulation, then see the material file keyword unit-cell-category in step 3 at [2].  The unit-cell-category is in VAMPIRE 5.0 or later.  In the post at [3], you should see a statement from the developer about it being a new feature (not a bug).

[1] Screenshot of Material lines in log file

[2] https://vampire.york.ac.uk/tutorials/advanced/cobalt-oxide/

[3] https://groups.google.com/g/vampire-users/c/QGFtYVB6Kd8/m/aJLRijgZBQAJ

Kind Regards,

Gavin

VAMPIRE user

[الأستاذ لطرش‎]

Thank you Gavin it works well now.

This is part of my output

0           1          
25         0.940688  
50         0.887324  
75         0.837863  
100         0.788472  
125         0.737967  
150         0.681715  
175         0.612444  
200         0.525546  
225         0.377181  
250         0.133665  
275         0.076283  
300         0.0582034  
325         0.0478483 

 

I have another question : when i calculated the J exchange parameter i used Booth Full relativistic and Spin polarized scalar relativistic in SPRKKR 

The first method gave Jij.dat and Dij.dat (DMI) as tensor and the highest value was 11.51 meV TC (MFA) around 360K i used this values to get the new output file.

The second method gave Jij.dat only and the highest value was 15.51 meV TC (MFA) around 550K i didn't test it because i couldn't convert Jij to UCF file yet.

Which method do you think is the most accurate?