how to generate and run unit cell creator.cpp in vampire

[sira...@gmail.com]

Hello Vampire users,

I am working on Vampire to simulate 6 monolayer Ni to find out the Tc. experimentally Tc for the 6 ML Ni is 300 K. I already calculate with vampire using mean field approximation where I got exchange energy 1.7e-21and moment is 0,606 for FCC and got the nearable good results.

But this time I want to try using DFT parameters like I calculate exchange energy (1.08e-20), magnetic moment (1.74)  from VASP which is different from the mean field values. so obviously, I didn't get the good Tc using this way.

kindly need your suggestions regarding that because I want to compare my results from both way???????

[gabo...@gmail.com]

how to generate and run unit cell creator.cpp in vampire?

First, change into the util directory of vampire at the location that you installed in on your system.

On my system, it was installed at ~/vampire/util.  I changed into that directory using the Linux terminal command:

username@computername:~$ cd ~/vampire/util/

Next, verify the existence of the unit-cell-creator.cpp using the terminal command:

username@computername:~/vampire/util$ ls unit-cell-creator.cpp
unit-cell-creator.cpp

Next, open unit-cell-creator.cpp in a text editor [1] (for example, gedit):

username@computername:~/vampire/util$ gedit unit-cell-creator.cpp

Make changes to unit-cell-creator.cpp as needed for your structure then save any changes that were made.

In my case, I made no changes and just closed the text editor.

Compile the unit-cell-creator next using the terminal command:

username@computername:~/vampire/util$ g++ -o unit-cell-creator unit-cell-creator.cpp

Following that, run the unit-cell-creator using the terminal command:

username@computername:~/vampire/util$ ./unit-cell-creator

Finally, view the unit cell file that the unit-cell-creator generated with a text editor for verifying its contents:

username@computername:~/vampire/util$ gedit UC.ucf

[1] https://en.wikipedia.org/wiki/List_of_text_editors

Kind Regards,

Gavin

VAMPIRE user