LSLS : Structure factor least-squares refinement

maxhkl set maximum | h |,| k |, | l | and minimum/maximum values of sin \(\theta \) / \(\lambda \)
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/ \(esd^{2}\)  
    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  

[a] Variance-covariance matrix is saved according to REGFEspecifications.

[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.

maxhkl 1-3 max |h|, max |k|, max |l|used in refinement  
  4-5 min & max of \(sin \theta /\lambda \) used in refinement  

twinop 1-9 matrix of symmetry operation in reciprocal spacecoded as :  
    \(m_{11}\), \(m_{12}\), \(m_{13}\), \(m_{21}\), \(m_{22}\), \(m_{23}\), \(m_{31}\), \(m_{32}\), \(m_{33}\)  
  10 Twinop number  
  11 twin component 1  
  12 twin component 2 (Friedel)  

noref [a] 1- non-refined parameter(s)  

[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).

ref [a] 1- refined parameter(s)  

[a] See noref line for the description of the parameters.

constr 1 constraint written as :  
    subject parameter = constant μ factor * reference parameter ± … [a]  

[a] There can be more than one reference parameter. See noref line for the description of the parameters. Blanks are not accepted in the field.

limsft 1 shift-limited parameter [a]  
  2 weight of pseudo-observation [b]  

[a] See noref line for the description of the parameters.

[b] If the weight is less than 1, it is assumed to be the Levenberg-Marquardt parameter.


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