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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 Hessian matrix from the
                            CHECKPOINT file.  This improves efficiency
                            if you perform several relaxations on
                            similar systems.

Default: job relax

NOTE: If you specify job relax_from_checkpoint and there is no CHECKPOINT available, paratec will abort without performing any calculation.



Jonathan Yates 2001-05-10