Files

Any files produced by the program are generated in the local (working) directory where the calculation runs. If you want to keep them, make sure to move them after the calculation has finished to wherever you want to store them.

Files attached to the job, such as fragment files, are by default also assumed to exist in the local directory. You must take care to move or copy required files to that directory before starting the calculation, or to provide via input adequate information to the program where to find the files. In many cases you can specify a complete path to the file.

Most files that are generated by the program, in particular the standard result file that can be used as a fragment file in other calculations, are binary files. A binary file should usually not be moved from one machine to another, i.e. it may not be readable by another machine than the one that generated the file, unless the two machines are of the same type. The ADF package provides utilities to convert the ADF binary result files from binary to ASCII, and vice versa, so that you don't have to regenerate your fragment libraries when going to another machine. See the utilities document.

Two of the files that are produced by ADF deserve special attention. The first is the general result file TAPE21. It is a binary file that contains a lot of information about the calculation, such as the one-electron orbitals expressed in the basis functions. It can be used as a fragment file for subsequent calculations (although only TAPE21 files from spin-restricted calculations can be used as fragment files). Like all files produced by the program, it is generated in the directory where the job runs. Having done a calculation, you will usually store TAPE21 somewhere under a suitable name so that you can later reuse it, as a fragment file, for a restart, to feed it to an analysis program, and so on.

The second is an ASCII log file, called logfile. It accumulates messages from ADF into a (brief) summary of the run. You can inspect it during the calculation to check how far the calculation has proceeded, whether there are important warnings and so on. At the end of the run this file is copied to the tail of the normal standard output file.