print_deviations
<relaxation-print-statement>
end
<relaxation-print-statement> :==
format
=
normal
|
list
Output format. List option produces an intensity input file.
threshold
=
<real>
Minimum deviation to print.
select
<atom-selection>
Select parts of structure.
for format=list, the following options are available:
error_input
<relaxation-error-statement>
end
Define error input format.
fset
=
work
|
test
Select set to print from.
icalc
=
<logical>
Print calculated intensity.
scale
=
<logical>
Scale calculated intensity in output. Default=false
iobs
=
<logical>
Print observed intensity. Default=true
iweight
=
<logical>
Print individual weight.
reference
=
<logical>
Print reference flag.
work_flag
=
<logical>
Print working set flag.