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The job variable

The job variable in the input file determines, what the code does:

job relax                   Does a structural relaxation
job relax_from_checkpoint   Continues relaxation from CHECKPOINT file. This helps in case of a crash.
job relax_recycle_H         Relaxes, and uses H matrix from the CHECKPOINT file.

Default: job relax



Andrew Canning
Wed May 13 15:17:45 PDT 1998