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The ``history`` file case.scf

During the SCF cycle the essential data of each iteration are appended to the file  case.scf, in our example tic.scf. For an easier retrieval of certain quantities, the essential lines carry a label of the form :LABEL: which can be used to monitor these quantities during a SCF run.

The information is retrieved using the UNIX grep command or using the ``Analysis Analyze single SCF-file'' menu (see figure 3.5).


  
Figure: Analysis window for SCF file

While the SCF cycle of TiC is running try to monitor e.g. the total energy (label ENE) or the charge distance (label DIS). The calculation has converged, when the convergence criterion is met for three subsequent iterations (compare the charge distance in the example).

For a detailed description of the various labels consult section 4.4.




2000-04-11