Atoms Parameters Refinement Dialog

 

 

 

Label

Identification characters for atom or object.

 

Ntyp

Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.

Also a series of special form factors are available with refinable parameters. For using this option NTYP should be equal to one of the following words: SPHS, SPHE, SASH, ELLI, DISK, TORE (not available yet), FUD1, FUD2, FUD3, FUD4 are dummy symbols that may be introduced for special form-factor refinements, the code calculating the form-factor must be included in the subroutine Form_Factor. In case of special form-factor the content of the variable LABEL must start with the chemical symbol to normalise the scattering density. See Mathematical section for details.

 

At the moment,  EdPCR only works with SASH.

 

X, Y, Z

Fractional atomic coordinates.

 

B

Isotropic displacement (temperature) parameter in Å2

 

Occ

Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).

 

Thermal Factor

The options are:

 

Isotropic

No anisotropic temperature factors are given.

 

Anisotropic

The anisotropic temperature factors should be given below. Then a row is activated in the second block.

 

SpecFormFactor

The form-factor of this atom is calculated using a special subroutine and refinable parameters should be given below (under test!).

 

Biso -> Baniso

Convert this atom to Anisotropic the next time that run Fullprof in automatic form.

 

Species

Number of the chemical specie. Used for Bond Valence calculations.

 

 

B11, B22, B33, B12, B13, B23

Anisotropic displacement (temperature) parameters (  ) are all refinable for X-ray or nuclear Neutron scattering.

 

F1, F2, F3, …,F14

The parameters F1 to F14 are used for X-ray or nuclear Neutron scattering if Thermal Factor is set to SpecFormFactor. The meaning of the coefficients is explained in the manual of Fullprof.

 

 

SASH-type
 Special form factor

Select the type: real spherical harmonics (SASH-type =ylmp) or cubic harmonics (SASH-type =klj) are used to describe the scattering density.

 

Matrix

Matrix transforming the crystallographic Cartesian axes to the local Cartesian axes for the representative position of the molecular centre. If not given, the program uses the identity matrix.

 

Ncoeff

Number of coefficients used in the description of the scattering density.

 

Spherical harmonics-SH indices

List of real spherical harmonics indices:  Ncoeff triplets (l, m, p), or list of cubic harmonics indices:  Ncoeff pairs (l, j).

For detailed information see the manual of Fullprof.

 

 

Colour notes