NMR shift

If a pw_job nmr_shift entry is encountered, paratec computes the local diamagnetic susceptibility. The variable

nmr_q 0.001

sets the (in cartesian coordinates), which determines the periodicity of the applied external field.

Default: nmr_q 0.01

Set the output flag nmrshift to get a plot of the susceptibility (section 5.10).

If a line

checkpoint nmr

is entered, the code will checkpoint the NMR shift calculation after each kpoint. You can recover from a crash by giving an input_flags of chkptchi.