3.32. LSLS: Structure factor least-squares refinement
| maxhkl | set maximum |h|,|k|, |l| and minimum/maximum values of sin / |
| twinop | twinning operation in reciprocal space |
| noref | keep one parameter (or a set of parameters) fixed |
| ref | turn on refinement of one (or a set of) parameter(s) |
| constr | linear constraint between parameters |
| limsft | shift limitation of one parameter |
| LSLS | Option | Code | Arg | Def | |
| number of cycles | cy | n | 1 | ||
| atomic-displacement type | mx | mixed | |||
| an | anisotropic | ||||
| is | isotropic | ||||
| ov | overall | ||||
| weighting scheme | ws | 1/esd2 | |||
| wu | unit weights | ||||
| ww | weights from bdf | ||||
| refinement type | in | intensities | |||
| f2 | |F|2 | ||||
| scale factors | us | unit scale | |||
| ms | many scales | ||||
| crystal shape | rs | refine | |||
| population parameters | pp | refine | |||
| dispersion parameters | nd | no dispersion | |||
| ad | apply | ||||
| rd | apply & refine | ||||
| extinction parameters | nx | no extinction | |||
| ax | apply | ||||
| rx | apply & refine | ||||
| twinning parameter | np | no twins | |||
| ap | apply | ||||
| rp | apply & refine | ||||
| data set number | ds | n | 1 | ||
| skip reflections | sk | n | no skip | ||
| damping factor | fu | x | 1.0 | ||
| correlation between measured dist | cd | x | 0.0 | ||
| save variance-covariance matrix [a] | sm | last cycle | |||
| list normal equations matrix [b] | lm | n | |||
| list variance-covariance matrix | lc | last cycle | |||
| non-positive definite displ params | tr | reset | |||
| tp | print warning | ||||
| ts | stop | ||||
| twinning parameter <0 or >1 | er | reset | |||
| ep | print warning | ||||
| es | stop | ||||
| crystal shape parameter <0 | sr | reset distances | |||
| sp | print warning | ||||
| ss | stop | ||||
| scale not positive | kr | reset | |||
| kp | print warning | ||||
| ks | stop | ||||
| list correlations | pc | x | list |corr|≥ x | ||
| list poor reflections | lp | x | if weighted|dif| ≥= x | ||
| list reflections on last cycle | ll | n | all | ||
| every cycle | le | n | all | ||
| list restraints on last cycle | tl | n | all | ||
| every cycle | te | n | all | ||
| refinement on restraints only | ro | ||||
| do not use reflection in matrix | cs | x | I/esd(I) = x | ||
| punch parameters | pl | last cycle | |||
| reject reflection | rj | x | if weighted |dif | = x | ||
| Notes: a. Variance-covariance matrix is saved according to REGFE specifications. b. If n is greater than 0, list on every cycle, else only on the last cycle. 1 to list only inverted matrix and shift vector, 2 to list direct and inverted matrices and both vectors. | |||||
| twinop | 1-9 | matrix of symmetry operation in reciprocal spacecoded as : | |
| m11, m12, m13, m21, m22, m23, m31, m32, m33 | |||
| 10 | Twinop number | ||
| 11 | twin component 1 | ||
| 12 | twin component 2 (Friedel) |
| noref [a] | 1- | non-refined parameter(s) | |
| Notes: a. General parameters are: scale- skf , crystal shape- shp , twinning parameter- twi , extinction parameter- ext , dispersion parameter- dsp , real part of dispersion- re , imaginary part of dispersion- im , overall displacement parameter- uov . The syntax to address a general parameter is: param(number). Atomic parameters are: x, y, z, u, u11, u22, u33, u12, u13, u23, pop. The syntax to address an atomic parameter is: param(atom name). Sets of parameter can be grouped using (param1/param2), (number1/number2), (atom1/atom2). | |||