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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 tex2html_wrap_inline734 (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 13).

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.

IMPORTANT: Right now, the NMR shift can only be computed for INSULATORS. You have to set number_bands to contain only the VALENCE BANDS, or else the result will be wrong.



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