# Extracting Position Matrices#

In ABACUS, we provide the INPUT keyword out_mat_r to write the position matrices into a file named `data-rR-tr`

in the directory `OUT.${suffix}`

. The position matrices is defined as:

This functionality is not available for gamma_only calculations. If you want to use it in gamma_only calculations, you should turn off gamma_only, and explicitly specifies that gamma point is the only k point in the KPT file.

Each file or each section of the appended file starts with “STEP: “ followed by the current ion/md step, then the second line starts with “Matrix Dimension of \(r(R)\): “ followed by the dimension of the matrix, and the third line starts with “Matrix number of \(r(R)\): “ followed by the matrix number. The rest of the format is arranged into blocks, such as:

```
-5 -5 -5 //R (lattice vector)
...
-5 -5 -4 //R (lattice vector)
...
-5 -5 -3 //R (lattice vector)
```

Each block here contains the matrix for the corresponding cell. There are three columns in each block, giving the matrix elements in x, y, z directions, respectively. There are altogether nbasis * nbasis lines in each block, which emulates the matrix elements.

In molecular dynamics (MD) calculations, if out_app_flag is set to true, then `data-rR-tr`

is written in an append manner. Otherwise, output files will be put in a separate directory, `matrix`

, and named as `$x`

_data-rR-tr, where `$x`

is the number of MD step. In addition, The output frequency is controlled by out_interval. For example, if we are running a 10-step MD with out_interval = 3, then `$x`

will be 0, 3, 6, and 9.