This is a description of the input parameters for xcrystal_bent DABAX f0 file: Select a DABAX file from where the f0 component of the structure factor will be read. DABAX f1f2 file: Select a DABAX file from where the f1f2 components of the structure factor will be read. Crystal: Select a crystal from this list of crystals. h Miller index: obvious k Miller index: obvious l Miller index: obvious Include absorption: Recommended to select *ALWAYS* Yes. Temperature factor: Three possibilites: 1) Enter the exp(-M) value (a positive value between 0 and 1) 2) Enter the absolute temperatute in Kelvin, WITH A MINUS SIGN. The minus sign tells to the code that the number entered refers to a temperature and not to the full debye-waller exp(-M) factor. The minus sign will not be considered for the numerial calculations. In this case, the Debye-Waller factor is calculated as a function of the temperature, using a well-known approximation as a function of sin(theta/lambda)=1/(2d), temperature, atomic mass and Debye-temperature. In the case of crystal structures with more that one atomic sites, an independent Debye-Waller factor is calculated for each atomic site and then putting them together by averaging the M's. Values for atomic mass and Debye temperatures are obtained from the DABAX file AtomicConstants.dat. For more info, see the documentation in the function DebyeWaller.pro 3) Enter a question mark (?). In this case, the code will perform the calculation as in point 2), but it will pop-up a window that will permit to modify the Debye-Waller ingredients (i.e., the sin(theta/lambda)=1/(2d) ratio, temperatute, atomic mass and Debye temperature). In the case of crystal structures with several atomic types, several values of atomic mass and Debye temperature should be entered. The default values are taken from the DABAX file AtomicConstants.dat. The interest of this option is to allow the user to "improve" the default value of the temperature factor, which is mostly "structure" dependent rather than dependent on the atomic types. For example, in the case of AlphaQuartz (SiO2), The Debye temperature of the oxygen is not defined by default in the AtomicConstants.dat DABAX file because oxigen does not exist in crystalline state. Therefore the averaged value seems not realistic. This option allows to customize the Debye temperatures from default (note that values of Debye temperature found in bibliography change significatively from one reference to another) and also allows to enter average values of atomic mass and Debye temperature by entering identical values foe all atomic sites. Note that if values are changed in this window, they are not saved for further runs, nor saved to input files like xcrystal_bent.xop. Calculation Theory: Select the desired theoretical model for the bent crystal calculations. The options here are initialized in the $XOP_HOME/data/crystal_bent_theories.dat. Some models have limitations that must be kept in mind, because the application does not tell the user about a wrong use. For example, Zachariasen theory is only for FLAT crystals (so the bent radius and Poisson ration values are ignored) and Penning-Polder theory is only for crystals in LAUE geometry. Geometry: Select between LAUE or BRAGG. Min Y value: min value for the rock angle scanning in function of the Y variable. Max Y value: max value for the rock angle scanning in function of the Y variable. Number of points: the number of points in Y. Photon EnergY [eV]: The photon energy in eV Asymmetry Angle [deg]: the angle between the Bragg planes and the crystal surface. It is 0.0 for the symmetrical Bragg case and 90.0 for the symmetrical Laue case. Polarization: use Sigma for polarization factor P=1. Pi for P=cos(2*theta_bragg) Total for non-polarized incident ligth P=0.5(1+cos(2*theta_bragg)). Radius of Curvature [m]: The crystal radius in meters. Crystal Thickness [mm]: the crystal thickness in mm Poisson Ratio: The Poisson ration (elastic constant) for the selected crystal. Plase note that only homogeneous materials are considered in the deformation model.