Plane wave code jobs

Whenever the plane wave code is called for a given structure, it can perform several jobs, depending on the job list:

begin pw_jobs
pw_job   first_job              
pw_job   second_job
...
pw_job   last_job
end pw_jobs

If you do a structural relaxation, the list of jobs will be executed for every configuration of the relaxation, not just for the final one. Allowed jobs are:

• scf perform a self consistent field calculation, and compute force/stress.
• nmr_shift compute the diamagnetic susceptibility of insulators for the nmr shift, see section 6.
• nmr_plot plot the diamagnetic susceptibility computed in a previous calculation, and read from the file CHI. It will also plot the induced current, with the B-field aligned along the ``ket'' direction.
• band_structure compute and plot the band structure.
• pot_plot If also the output flag potplot, is set, this job plots the local part of the effective KS potential as a line plot, and produces a file for the IBM data explorer also. The G=0 component of the potential is set to 0. The printed out eigenvalues and the fermi level include VXC(G=0), so you must subtract this offset to find the alignment with respect to the potential. pot_plot can also be used to plot the charge density, but not in conjunction with the energy window features. To plot the total charge, set the output flag cdplot. Also, the electric field along a line and at the atomic positions is plotted if the output flag efield is set.