calculate X-Ray structure factor

[LIANG Yunfeng]

Dear All,

During Quickstep calculations(with GPW), I calculated X-Ray structure factor
by simply including

...
    &PRINT
      &XRAY_DIFFRACTION_SPECTRUM
          &EACH
            MD 50
          &END
      &END
    &END
...

Am I right?

Sincerely, Yunfeng
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