 |
|
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| maxhkl | reflection limits to be used in ls refinement |
| twin | twinning operation in reciprocal space |
| constr | linear contraints between parameters |
| noref | shut off refinement of specified parameters |
| CRILSQ | Option | Code | Arg | Def | |
| number of refine cycles |
|
|
1
|
||
| dispersion |
|
do not apply dispersion | |||
| overall tdp |
|
apply and refine overall tdp | |||
| extinction |
|
apply and refine extinction parameter | |||
| Flack param |
|
apply and refine Flack absolute structure parameter | |||
| occupancy factor |
|
apply and refine occupancy factor | |||
| reflection skip |
|
|
use every n-th reflection |
2
|
|
| weighting scheme |
|
|
n = 1 unit weights |
3
|
|
| n = 2 weight from bdf | |||||
| n = 3 weight = 1/variance | |||||
| contribute to refl. ls |
|
|
only if w*|dY| < q | ||
| contribute to refl. ls |
|
exclude rcode 2 reflections (included by default) | |||
| shift damping factor |
|
|
1.0
|
||
| terminate refinement |
|
if convergence reached | |||
| list |
|
|
n reflections after last cycle |
99999
|
|
|
|
poor reflections if w*|dY| > q | |||
|
matrix and vector after last cycle | ||||
|
|
correlation matrix for elements > q | |||
| punch |
|
parameter lines to
.pchfile |
|||
| save |
|
correlation matrix to
.cmxfile |
| maxhkl | 1-3 | max |h|, |k|, |l|in refinement process | from bdf
(see
ADDREF
) |
| 4 | min value of sin(θ) applied | from bdf
(see
ADDREF
) |
|
| 5 | max value of sin(θ) applied | from bdf
(see
ADDREF
) |
| twin | 1-9 | matrix of symmetry operation in reciprocal space coded as: | |
| m11 m12 m13 m21 m22 m23 m31 m32 m33 | |||
| 10 | number of twin fractions | ||
| 11 | volume ratio of twin fraction 1 | ||
| 12- | volume ratio of twin fraction 2, 3 ... [a] | ||
| constr | contraint equation
(see
CRYLSQ
) |
| Embedded blanks are allowed. |
| noref | invariant parameter string
(see
CRYLSQ
) |
| No embedded blanks are allowed. | |
| The general parameters SKF, UOV, EXT, ABS RID and TWI can be shut off | |
| as well as the atom parameters X,Y,Z,U,U11,U22,U33,U12,U13,U23,UIJ and POP. |
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