Line 5

EPS, FOM, N_IMP, ZERO_S, ZERO_REF, OPTION


where


EPS

= 0.0



= 1.0




0.0 < EPS < 1.0

The absolute error on each observed line is taken to 0.03º. 2θ (default value) whatever the spacing data type (ITYPE).


The absolute error on each observed line is input individually from Line 6, after the observed 'd(i)' on the same line, according to the spacing data unit (e.g.  18.678 0.018 in  2θº).


The absolute error is taken as a constant (= EPS) in  2θº, whatever spacing data type (ITYPE) (e.g. 0.02, which will apply to all input lines).  

FOM


Lower figure of merit M(n) required for printed solution(s) (Default=0.0  M(n)=10.0).       

N_IMP


Maximum number of impurity/spurious lines accepted among the first N lines (N_IMP takes into account both impurity lines and peak positions out of the input absolute angular error EPS).                      

If N_IMP < 0 the search starts with zero impurity lines, then, it continues with one impurity line, and so on until N_IMP impurity lines is reached.  

ZERO_S



= 0


= 1

A priori search for a zero-point error in input data


No Search


Search


If ZERO_S ne 0 or 1, then ZERO_S represents a known zero correction (e.g. -0.10) in

2θº.  


ZERO_REF

= 0


= 1

No 'Zero-Point' Least-squares refinement


'Zero-Point' Least-squares refinement

OPTION

= 0


= 1

Dicvol04 option (optimized strategy search with decreasing cell volumes).                        

Option with extended (exhaustive) search in volume domains containing mathematical solution(s) (longer cpu times).


If OPTION is omitted, default is Dicvol04




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