### Install MAELAS and Dependencies

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Install MAELAS and its required dependencies by running the setup script. This command installs the package for the current user and also installs all necessary dependencies.

```bash
chmod +x install-requirements.sh
python3 setup.py install --user --install_reqs
```

--------------------------------

### Execute Example Script

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/QuantumEspresso/AELAS/README.md

Run this command to execute the example on a local machine. Ensure all input files are correctly placed in the ./input directory.

```bash
./run.sh
```

--------------------------------

### Install pip3 on Ubuntu

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use these commands to install pip3, the Python package installer, on an Ubuntu Linux machine.

```bash
sudo apt-get update
sudo apt-get install python3-pip
```

--------------------------------

### Install Python 3 on Ubuntu

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use these commands to install Python 3 on an Ubuntu Linux machine if it is not already installed.

```bash
sudo apt-get update
sudo apt-get install python3
```

--------------------------------

### Example Volume Magnetostriction Value (Alternative Method)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/MAELAS/mode_3/README.md

This is an example output value for volume magnetostriction (w_s) obtained using the alternative method, which involves fitting to the Murnaghan EOS.

```bash
w_s=-0.0098989
```

--------------------------------

### Example Volume Magnetostriction Value

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/MAELAS/mode_3/README.md

This is an example output value for volume magnetostriction (w_s) obtained from the MAELAS -mode 3 calculation.

```bash
w_s=-0.010028
```

--------------------------------

### Check Python Version

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to check the installed Python 3 version on Ubuntu Linux.

```bash
python3 --version
```

--------------------------------

### Change Directory

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Navigates into the prepared output directory to run the simulation.

```bash
cd ./BCC_Fe/output_files_test/
```

--------------------------------

### Display MAELAS Help

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

View all available options and commands for the MAELAS tool by running the help command.

```bash
maelas -h
```

--------------------------------

### Step 4: Run VASP Calculations (All Modes)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Executes the VASP calculations generated in the previous step. Also shows commands to copy Oszicar files.

```bash
./vasp_maelas
./vasp_cp_oszicar
```

--------------------------------

### Create Output Directory

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Creates a directory to store output files for the test case.

```bash
mkdir ./BCC_Fe/output_files_test
```

--------------------------------

### Step 1: Cell Relaxation (All Modes)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Initiates cell relaxation using POSCAR0 as input. Requires a VASP submission script.

```bash
maelas -r -i POSCAR0 -k 40
qsub vasp_jsub_rlx
```

--------------------------------

### Step 5a: Derive Magnetoelastic Constants (mode 2)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_2/Fe_bcc/Step_by_step/README.md

Derives magnetoelastic constants from VASP OSZICAR files using MAELAS in mode 2. Requires VASP output files from the previous step.

```bash
./vasp_cp_oszicar
```

```bash
maelas -d -mode 2 -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 > output.dat
```

--------------------------------

### Step 4: Run VASP Calculations for Magnetostriction

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Executes the VASP calculations using the input files generated in the previous step. Ensure POTCAR is available.

```bash
./vasp_maelas
```

--------------------------------

### Step 1: Cell Relaxation with MAELAS

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Initiates cell relaxation for Fe bcc using MAELAS. Ensure POTCAR is present before running VASP.

```bash
maelas -r -i POSCAR_Fe_bcc -k 60 > output.dat
```

```bash
qsub vasp_jsub_rlx
```

--------------------------------

### Step 3: Generate VASP Input Files (Isotropic Interactions)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

Generates VASP input files for calculating isotropic magnetoelastic constants using MAELAS in mode 3. Assumes spin-polarized calculations without SOC.

```bash
maelas -g -mode 3 -i POSCAR_Fe_bcc_rlx -k 60 -s 0.01 -n 7 > output.dat
```

--------------------------------

### Step 2: Test MAE (Modes 1, 2, 3)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Tests the Magnetoelastic Anisotropy (MAE) using a relaxed POSCAR. Also shows commands to copy Oszicar files.

```bash
maelas -m -i POSCAR_rlx -k 70 -s1 1 0 0 -s2 0 0 1
./vasp_mae
./vasp_mae_cp_oszicar
```

--------------------------------

### Step 3: Generate VASP Input Files for Magnetoelastic Constants (mode 2)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_2/Fe_bcc/Step_by_step/README.md

Generates VASP input files for calculating magnetoelastic constants using MAELAS in mode 2. Requires a relaxed POSCAR.

```bash
maelas -g -mode 2 -i POSCAR_Fe_bcc_rlx -k 140 -s 0.01 -n 7 > output.dat
```

--------------------------------

### Step 5a: Derive Magnetostrictive Coefficients

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Derives magnetostrictive coefficients from OSZICAR files generated in Step 4. Requires specific files from Step 3. The output.dat file contains the calculated coefficients.

```bash
./vasp_cp_oszicar
```

```bash
maelas -d -mode 1 -i POSCAR_Fe_bcc_rlx -n 7 > output.dat
```

--------------------------------

### Step 3: Generate VASP Input Files for Magnetostriction

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Generates VASP input files for calculating magnetostrictive coefficients using MAELAS in mode 1. Requires the relaxed POSCAR.

```bash
maelas -g -mode 1 -i POSCAR_Fe_bcc_rlx -k 60 -s 0.01 -n 7 > output.dat
```

--------------------------------

### Step 5b: Derive Magnetostrictive Coefficients (mode 2)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_2/Fe_bcc/Step_by_step/README.md

Calculates magnetostrictive coefficients using MAELAS in mode 2. Requires VASP output files and an ELADAT file containing the elastic tensor.

```bash
maelas -d -mode 2 -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 -b -e ELADAT > output.dat
```

--------------------------------

### Make run.sh Executable

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/FLEUR/AELAS/README.md

Make the run.sh script executable before running it.

```bash
chmod +x run.sh
```

--------------------------------

### Copy Source and Input Files

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/MAELAS/mode_1/README.md

Copies necessary source files and input files into the designated output directory.

```bash
cp ./src/* ./BCC_Fe/output_files_test/
```

```bash
cp ./BCC_Fe/input_files/* ./BCC_Fe/output_files_test/
```

--------------------------------

### Step 3: Generate VASP Input Files (Anisotropic Interactions)

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

Generates VASP input files for calculating magnetoelastic constants including anisotropic magnetic interactions using MAELAS in mode 3 with the -ani flag. Suitable for spin-polarized calculations with SOC.

```bash
maelas -g -mode 3 -ani -i POSCAR_Fe_bcc_rlx -k 60 -s 0.01 -n 7 > output.dat
```

--------------------------------

### Derive Anisotropic Magnetostrictive Coefficients to File

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Derives anisotropic magnetostrictive coefficients and redirects the output to a specified file.

```bash
maelas -d -mode 1 -i POSCAR_rlx -n 7 > results.out
```

--------------------------------

### Step 5a: Derive Isotropic Magnetoelastic Constants

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

Calculates isotropic magnetoelastic constants from OSZICAR files using MAELAS in mode 3. Requires OSZICAR_A_B_C files generated by './vasp_cp_oszicar'.

```bash
./vasp_cp_oszicar
```

```bash
maelas -d -mode 3 -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 > output.dat
```

--------------------------------

### Step 5b: Derive Magnetoelastic Constants

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Calculates magnetoelastic constants by running MAELAS with the -b and -e flags, requiring an ELADAT file containing the elastic tensor. This also derives magnetostrictive coefficients.

```bash
maelas -d -mode 1 -i POSCAR_Fe_bcc_rlx -n 7 -b -e ELADAT > output.dat
```

--------------------------------

### Run MAELAS with Mode 1 (Anisotropic Magnetostrictive Coefficients)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Execute MAELAS with the '-mode 1' tag to calculate anisotropic magnetostrictive coefficients based on length optimization of the unit cell. If the elastic tensor is provided, it also calculates anisotropic magnetoelastic constants.

```bash
maelas -mode 1
```

--------------------------------

### Copy Source Files

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Copies necessary source files into the output directory.

```bash
cp ./src/* ./BCC_Fe/output_files_test/
```

--------------------------------

### Generate VASP Inputs for Anisotropic Magnetostriction (Mode 1)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to generate VASP input files for calculating anisotropic magnetostrictive coefficients. Ensure you have the relaxed POSCAR and POTCAR files in the current directory.

```bash
maelas -g -mode 1 -i POSCAR_rlx -k 70 -n 7 -s 0.01
```

--------------------------------

### Submit Job Script for Supercomputer

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/QuantumEspresso/AELAS/README.md

Use this command to submit the job script for execution on supercomputer facilities. This requires a properly configured job scheduler environment.

```bash
qsub jsub
```

--------------------------------

### Generate VASP Inputs for Isotropic Magnetoelastic Constants (Mode 3)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to generate VASP input files for calculating isotropic magnetoelastic constants. Ensure you have the relaxed POSCAR and POTCAR files in the current directory.

```bash
maelas -g -mode 3 -i POSCAR_rlx -k 70 -n 7 -s 0.01
```

--------------------------------

### Step 5b: Derive Isotropic Magnetostrictive Coefficients

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

Calculates isotropic magnetostrictive coefficients using MAELAS in mode 3. Requires the elastic tensor in a file named 'ELADAT' and OSZICAR files.

```bash
maelas -d -mode 3 -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 -b -e ELADAT > output.dat
```

--------------------------------

### Run MAELAS with Mode 3 (Isotropic Magnetoelastic Constants)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Execute MAELAS with the '-mode 3' tag to calculate isotropic magnetoelastic constants. If the elastic tensor is provided, it also calculates isotropic magnetostrictive coefficients.

```bash
maelas -mode 3
```

--------------------------------

### Copy OSZICAR Files

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

This command copies OSZICAR files, essential for calculating magnetoelastic constants. Ensure you are in the correct directory before execution.

```bash
./vasp_cp_oszicar
```

--------------------------------

### Copy Input Files

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Copies input files for the specific test case into the output directory.

```bash
cp ./BCC_Fe/input_files/* ./BCC_Fe/output_files_test/
```

--------------------------------

### Derive Anisotropic Magnetostrictive Coefficients

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to derive anisotropic magnetostrictive coefficients. Ensure all required input files are present in the directory.

```bash
maelas -d -mode 1 -i POSCAR_rlx -n 7
```

--------------------------------

### Make cp_osz.sh Executable

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/FLEUR/AELAS/README.md

Make the cp_osz.sh script executable after FLEUR calculations are complete.

```bash
chmod +x cp_osz.sh
```

--------------------------------

### Generate VASP Inputs with HPC Job Settings

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

This command includes parameters for HPC job submission, such as wall time, number of cores, queue, project ID, and scratch directory. This is useful for high-throughput calculations.

```bash
maelas -g -mode 1 -i POSCAR_rlx -k 70 -n 7 -s 0.01 -t 48 -c 24 -q qprod -a OPEN-00-00 -f /scratch/example_mag
```

--------------------------------

### Run MAELAS with Mode 2 (Anisotropic Magnetoelastic Constants)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Execute MAELAS with the '-mode 2' tag for direct calculation of anisotropic magnetoelastic constants using a linear fitting of energy versus strain. This method is more accurate for non-cubic crystals than mode 1.

```bash
maelas -mode 2
```

--------------------------------

### Derive Coefficients with Elastic Tensor Input (Mode 1)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Derives anisotropic magnetostrictive coefficients using an input elastic tensor file. The -b and -e flags specify the elastic tensor file.

```bash
maelas -d -mode 1 -i POSCAR_rlx -n 7 -b -e ELADAT
```

--------------------------------

### Generate VASP Input Files for Cell Relaxation

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to generate VASP input files (INCAR and KPOINTS) for structure relaxation before calculating magnetostriction coefficients. Ensure your initial POSCAR file is in the same directory.

```bash
maelas -r -i POSCAR0 -k 40
```

--------------------------------

### Derive Isotropic Magnetostrictive Coefficients

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

This command calculates isotropic magnetostrictive coefficients, including anisotropic magnetic interactions and elastic tensor data. The output is saved to output.dat.

```bash
maelas -d -mode 3 -ani -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 -b -e ELADAT > output.dat
```

--------------------------------

### MAELAS v3.0 Usage

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Displays the usage information and optional arguments for MAELAS version 3.0.

```bash
usage: __main__.py [-h] [-mode MODE] [-i POS] [-n NDIST] [-s STRAIN] [-k KP] [-g] [-d] [-r] [-m]
                   [-s1 SPIN1 SPIN1 SPIN1] [-s2 SPIN2 SPIN2 SPIN2] [-b] [-e ELAS] [-sp SYMPRE]
                   [-sa SYMANG] [-sg SG0] [-nc] [-c CORE] [-t TIME] [-f VASP_FOLD] [-mp MPI]
                   [-a P_ID] [-l LOAD_MODULE] [-q QUEUE]

MAELAS code v3.0

optional arguments:
  -h, --help            show this help message and exit
  -mode MODE            -mode 1: Scheme for the direct calculation of the anisotropic
                        magnetostrictive coefficients. -mode 2: Scheme for the direct calculation
                        of the anisotropic magnetoelastic constants. Mode 2 is more accurate for
```

--------------------------------

### Execute cp_osz.sh Script

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/FLEUR/AELAS/README.md

Run the cp_osz.sh script to extract energies and derive elastic constants with AELAS.

```bash
./cp_osz.sh
```

--------------------------------

### Derive Isotropic Magnetoelastic Constants

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_3/Fe_bcc/Step_by_step/README.md

Run MAELAS with the -ani flag to calculate isotropic magnetoelastic constants, considering anisotropic magnetic interactions. The output is redirected to output.dat.

```bash
maelas -d -mode 3 -ani -i POSCAR_Fe_bcc_rlx -n 7 -s 0.01 > output.dat
```

--------------------------------

### Generate VASP Files for Cell Relaxation

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to generate VASP input files for cell relaxation. Specify input POSCAR, k-point mesh density, and job parameters. The generated files include POSCAR, INCAR, KPOINTS, and a submission script.

```bash
maelas -r -i POSCAR0 -k 40 -t 48 -c 24 -q qprod -a OPEN-00-00 -f /scratch/example_rlx
```

--------------------------------

### Run LAMMPS Simulation and Generate MAELAS Input

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/MAELAS/mode_1/README.md

Runs the LAMMPS simulation using the generated POSCAR files and redirects the output to a data file. This process calculates energies for distorted cells and creates OSZICAR-like files for MAELAS.

```bash
./run_lmp.sh > maelas_output.dat
```

--------------------------------

### Derive Isotropic Magnetoelastic Constants

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to derive isotropic magnetoelastic constants. The -s flag specifies the maximum applied strain.

```bash
maelas -d -mode 3 -i POSCAR_rlx -n 7 -s 0.01
```

--------------------------------

### Run Automatic Fe bcc Calculation

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Automatic_flow_all_steps/README.md

Execute the 'automatic_flow.sh' script to run all calculation steps. Output is redirected to 'report.out' and backgrounded.

```bash
nohup ./automatic_flow.sh > report.out &

```

--------------------------------

### Derive Isotropic Magnetoelastic Constants with Anisotropic Interactions

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Calculates isotropic magnetoelastic constants, including anisotropic magnetic interactions. Requires the MAGANI file from step 5 of mode 2.

```bash
maelas -d -mode 3 -ani -i POSCAR_rlx -n 7 -s 0.01
```

--------------------------------

### Derive Anisotropic Magnetoelastic Constants

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Use this command to derive anisotropic magnetoelastic constants. The -s flag specifies the maximum applied strain.

```bash
maelas -d -mode 2 -i POSCAR_rlx -n 7 -s 0.01
```

--------------------------------

### Run LAMMPS Simulation

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Executes the LAMMPS simulation to calculate energies for distorted cells.

```bash
./run_lmp.sh
```

--------------------------------

### Derive Constants with Elastic Tensor Input (Mode 3)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Derives isotropic magnetoelastic constants using an input elastic tensor file. The -s flag specifies the maximum applied strain.

```bash
maelas -d -mode 3 -i POSCAR_rlx -n 7 -s 0.01 -b -e ELADAT
```

--------------------------------

### Derive Constants with Elastic Tensor and Anisotropic Interactions (Mode 3)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Derives isotropic magnetoelastic constants including anisotropic interactions, using an input elastic tensor file. The -s flag specifies the maximum applied strain.

```bash
maelas -d -mode 3 -ani -i POSCAR_rlx -n 7 -s 0.01 -b -e ELADAT
```

--------------------------------

### Generate VASP Files for MAE Calculation

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Generate VASP input files for calculating Magnetocrystalline Anisotropy Energy (MAE). Specify the relaxed POSCAR, k-point density, and spin directions. This command also allows setting job parameters for HPC submission.

```bash
maelas -m -i POSCAR_rlx -k 70 -s1 1 0 0 -s2 0 0 1
```

```bash
maelas -m -i POSCAR_rlx -k 70 -s1 1 0 0 -s2 0 0 1 -t 48 -c 24 -q qprod -a OPEN-00-00 -f /scratch/example_mag
```

--------------------------------

### Derive Constants with Elastic Tensor Input (Mode 2)

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Derives anisotropic magnetoelastic constants using an input elastic tensor file. The -s flag specifies the maximum applied strain.

```bash
maelas -d -mode 2 -i POSCAR_rlx -n 7 -s 0.01 -b -e ELADAT
```

--------------------------------

### Step 2: Test MAE Calculation with MAELAS

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/VASP/mode_1/Fe_bcc/Step_by_step/README.md

Tests the calculation of Magnetoelastic Anisotropy (MAE) using a relaxed POSCAR. Requires POTCAR for VASP execution. Use vasp_mae_cp_oszicar to extract energies for both spin directions.

```bash
maelas -m -i POSCAR_Fe_bcc_rlx -k 60 -s1 1 0 0 -s2 1 0 1 > output.dat
```

```bash
./vasp_mae
```

```bash
./vasp_mae_cp_oszicar
```

--------------------------------

### Run MAELAS Accuracy Test

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/test_accuracy/README.md

Execute the test script to generate output files comparing MAELAS calculations with exact values.

```bash
./run
```

--------------------------------

### Submit VASP Relaxation Job

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

After generating VASP input files for relaxation, submit the job using the generated script. Ensure the POTCAR file is present in the directory.

```bash
qsub vasp_jsub_rlx
```

--------------------------------

### Run MAE VASP Calculations

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Execute the generated scripts to automatically run all VASP jobs required for MAE calculation. The user may need to modify the submission script based on their cluster's scheduler.

```bash
maelas -m -i POSCAR_rlx -k 70 -s1 1 0 0 -s2 0 0 1 -t 48 -c 24 -q qprod -a OPEN-00-00 -f /scratch/example_mag
```

--------------------------------

### Generate POSCAR Files

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/AELAS/README.md

Executes a shell script to generate POSCAR files required by AELAS.

```bash
./gen_pos.sh
```

--------------------------------

### Add MAELAS to PATH

Source: https://github.com/pnieves2019/maelas/blob/master/README.md

Add the MAELAS executable directory to your system's PATH variable by modifying the .bashrc file. This allows you to run the 'maelas' command from any terminal location.

```bash
export PATH=/home/$USER/.local/bin/:$PATH
```

--------------------------------

### LAMMPS Pair Coeff for Spin Exchange

Source: https://github.com/pnieves2019/maelas/blob/master/Examples/LAMMPS/MAELAS/mode_3/README.md

Configure the spin/exchange pair potential in LAMMPS. This command is used in both methods for calculating volume magnetostriction, with 'offset no' indicating no offset in the exchange energy.

```bash
pair_coeff 	* * spin/exchange exchange 3.5 0.02726 0.2171 1.841 offset no 

```

=== COMPLETE CONTENT === This response contains all available snippets from this library. No additional content exists. Do not make further requests.