Atomic Composition in system generation

[Muhammad Kashif]

Hiii all VAMPIRE users, I hope you all are very well. 

I am currently trying to simulate the curie temperature of FeBr3. But I have run into few problems. The Simulation occurs without any error but when i check the log files, all atoms that were generated were Fe atoms. I don't know why that is happening. Can anyone guide me in that matter. 
i am attaching the input, material and log files for reference. i am also attching the Screenshot of log file.

Any help in the matter is appreciated <3.

Thanks.

[Gavin Abo]

A past post that might help with thay should be at:

https://groups.google.com/g/vampire-users/c/munUw3EfDbw/m/KDCKeLbwAAAJ

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[Muhammad Kashif]

Thanks , i will increase the z axis size to check if it works or not but i am also facing another problem, i am not using Ucf file bcz it gives error that fractional coordinates are not in range but they are in range of (0.0-1.0). i amm attaching the SS of error and my ucf file if you can check why isn't it working

[gabo...@gmail.com]

I see the following error message in your screenshot (Screenshot 2025-06-05 204017.png):

Error! atom x-coordinate for atom 0 on line 11 of unit cell input file FeBr3.ucf is outside of valid range 0.0-1.0.

It looks like that error message tells you exactly what is wrong.  In other words, the program caught that you have a formatting issue in your FeBr3.ucf file in this case.

Page 33-34 of the VAMPIRE 7.0 manual [1] has for the ucf file format:

line 8: num_atoms_in_unit_cell number_of_materials
line 9: atom_id cx cy cz [mat_id cat_id hcat_id]

Your FeBr3.ucf has:

line 10: 24 2
line 11:
line 12: # Fe atoms (mat_id=0, cat_id=1, hcat_id=1)
line 13: 0  0.333367  0.666626  0.000340  0  1  1

The format issue on line 11 appears to be because of the blank line that you have there after the "num_atoms_in_unit_cell number_of_materials" line.  On line 11, it looks like the program needs the atom 0 line that you currently have on line 13:

0  0.333367  0.666626  0.000340  0  1  1

In one of the ucf examples files at [2], you should see after line 8 with the "num_atoms_in_unit_cell number_of_materials" that line 9 is not a blank line but has a line for atom_id 0:

line 8: 8 2
line 9: 0 0 0 0 0 0 0

[1] https://vampire.york.ac.uk/resources/vampire-manual.pdf

[2] https://github.com/richard-evans/vampire-workshop/blob/master/input-files/3_skyrmions_antiferrmoagnets_and_magnetite/3c_antiferromagnets/AFM.ucf

Kind Regards,

Gavin

VAMPIRE user