25.2.9 Keywords for woelfling

Module Woelfling reads options from data group

$woelfling 

The below values of the options are default values with the following meaning:

 ninter           14

Number of interpolated structures for optimization.

 ncoord            2

Number of input structures provided by user.

 align             0

Align input structures by translation/rotation 0=yes, 1=no.

 maxit          40

Maximum number of iterations.

 dlst   3.00000000000000

Threshold for accuracy of LST-interpolation.

 thr  1.000000000000000E-004

Threshold for mean of norms of projected gradients.

 method q

Use standard optimization from initial LST-path (method q) or grow reaction path (method qg).

Furthermore,

 riter 0

counts the number of completed iteration (no option).