GSAS: lessen the tedium: batch file control of the refinement :(EXPEDT Example: refine interstitial metal atoms - less vacancies)

• File titled ref_int.txt

k ! don't make a backup of the file

l ! least squares

a ! atom options

v 1:324 -x ! get rid of any X parameters refining

q ! quit atom list

v 1:324 -u ! get rid of any UISO parameters refining

q ! quit atom list

v 1:324 -f ! get rid of any FRAC parameters refining

q ! quit atom list

v 133:144 x ! set interstitial Met to refine

v 147:154 x ! set interstitial Met to refine

v 157:162 x ! set interstitial Met to refine

x

x

x

Previous slide

Next slide

Back to first slide

View graphic version