nnp-convert

The nnp-convert tool converts a given input.data set file (see format) into a different file format. Currently, the following file formats are supported:

Extended XYZ,
VASP POSCAR.

Requirements:

A configuration file named input.data needs to be present.

Usage:

nnp-convert <format> <elem1 <elem2 ...>>
            <format> ... Structure file output format (xyz/poscar).
            <elemN> .... Symbol for Nth element.

Unfortunately, the element symbols present in the configuration file are not automatically determined and must be provided via the command line (separated by spaces). For XYZ files the order is not important.

Warning

The order of elements given via the command line arguments is critical for POSCAR output as the atoms will be sorted according to this list. Hence, the order should match the one determined by the POTCAR file.

Sample screen output:

*** NNP-CONVERT ***************************************************************

Requested file format  : poscar
Output file name prefix: POSCAR
Number of elements     : 2
Element string         : Cu S
*******************************************************************************
Configuration       1:     144 atoms
Configuration       2:     144 atoms
Configuration       3:     144 atoms
Configuration       4:     144 atoms
Configuration       5:     144 atoms
Configuration       6:     144 atoms
Configuration       7:     144 atoms
Configuration       8:     144 atoms
Configuration       9:     144 atoms
Configuration      10:     144 atoms
Configuration      11:     144 atoms
Configuration      12:     144 atoms
Configuration      13:     144 atoms
Configuration      14:     144 atoms
Configuration      15:     144 atoms
Configuration      16:     144 atoms
Configuration      17:     144 atoms
Configuration      18:     144 atoms
Configuration      19:     144 atoms
Configuration      20:     144 atoms
*******************************************************************************

File output:

Main output depends on the chosen target file format:
1. XYZ: input.xyz An XYZ file with all configurations in input.data.
2. POSCAR: For each configuration a separate file with prefix POSCAR_ is written.
nnp-convert.log : Log file (copy of screen output).

Examples:

Convert to XYZ:
```
nnp-convert xyz S Cu
```
Convert to POSCAR:
```
nnp-convert poscar Cu S
```