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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 5.2.
- 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.
Next: Exchange correlation functional
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Jonathan Yates
2001-05-10