Initial commit of the AENET code.

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		   INPUT FILE FORMAT FOR `PREDICT.X'

			    Nongnuch Artrith
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Table of Contents
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1 Alphabetic list of keywords
2 Input file template (predict.in)
3 Input file example (predict.in) for TiO_{2}





1 Alphabetic list of keywords
=============================

  All keywords are case insensitive and independent of the order.  Blank
  lines and lines starting with `!', `#', or `%' are ignored.

  `debug' (optional): Activate debugging mode; additional output files
                      will be created.
  `files' (optional): Specifies a list of paths to input structures.  This
                      keyword may be used for batch processing of a larger
                      number of structures.  The line following the
                      keyword contains the number of input files `<NF>',
                      and each of the following `<NF>' lines contains a
                      single file system path.  Alternatively, a single
                      input structure may be passed to `predict.x' as
                      command line argument.  The command line takes
                      precedence over the list specified with the "files"
                      keyword.
  `forces' (optional): Activates evaluation of the atomic forces.  Forces
                       are also calculated, when the "relax" keyword is
                       present.
  `networks' (required): Specifies the ANN potential files for each
                         chemical species.  On each of the `<NT>' lines
                         following the keyword a chemical species `<T_i>'
                         and the path to its corresponding ANN file is
                         given.
  `relax' (optional): Activate structural relaxation; this will
                      automatically also activate the calculation of the
                      atomic forces.  On the line following the `relax'
                      keyword, several options can be specified.  See the
                      example below.
  `timing' (optional): Activate timing; additional output files will be
                       created.
  `types' (required): Specifies the number of different atomic species
                      that may occur in structures and their chemical
                      symbols.  The first line following the keyword
                      specifies the number `<NT>' of different atom types;
                      the following lines each contain one chemical symbol
                      `<T_i>'.


2 Input file template (predict.in)
==================================

  ,----
  | TYPES
  | <NT>
  | <T_1>
  | <T_2>
  | ...
  | <T_NT>
  |
  | NETWORKS
  | <T_1>  <path/to/NN-1>
  | <T_2>  <path/to/NN-2>
  | ...
  | <T_NT> <path/to/NN-NT>
  |
  | FORCES
  |
  | # or optimize coordinates:
  | #
  | # RELAX
  | # method=bfgs  F_conv=1.0d-2  E_conv=1.0d-6  steps=99
  | #
  | #    method: optimization method (currently only BFGS)
  | #    F_conv: convergence thershold for the forces
  | #    E_conv: convergence threshold for the energy
  | #    steps:  max. number of iterations
  |
  | FILES
  | <NF>
  | <path/to/structure-1.xsf>
  | <path/to/structure-2.xsf>
  | ...
  | <path/to/structure-NF.xsf>
  `----


3 Input file example (predict.in) for TiO_{2}
=============================================

  ,----
  | TYPES
  | 2
  | Ti
  | O
  |
  | NETWORKS
  |   Ti Ti.10tw-10tw.ann
  |   O  O.10tw-10tw.ann
  |
  | FORCES
  |
  | FILES
  | 10
  | structure0001.xsf
  | structure0002.xsf
  | structure0003.xsf
  | structure0004.xsf
  | structure0005.xsf
  | structure0006.xsf
  | structure0007.xsf
  | structure0008.xsf
  | structure0009.xsf
  | structure0010.xsf
  `----