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.
Anisotropic
displacement (temperature) parameters ( ) are
all refinable for X-ray or nuclear Neutron scattering.
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.
Select the type: real spherical harmonics (SASH-type =ylmp) or cubic harmonics (SASH-type =klj) are used to describe the scattering density.
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.
Number of coefficients used in the description of the scattering density.
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.