The option New allows to supply the program with all the necessary input data. It is organized in 5 folders:
The folder General is shown in Fig. 1.1.1
Fig. 1.1.1
It includes the following fields:
Home Directory (not editable): the directory containing all the program's files (SirWare* files).
User working directory: the working directory chosen by the user (by editing the field or by using the Browse button); all the files produced by the run will be stored in this directory.
Project Name: the name of the project chosen by the user. All the input data supplied to the program will be stored into the input file "project.qua"; data and results produced by program will be stored into a binary file "project.bin"; the ascii output filename will be "project.out".
Job title: a caption line for users comments (up to 80 characters).
The folder Pattern allows to supply all the information about the measured counts; it is shown in Fig. 1.1.2
Fig. 1.1.2
It includes the following fields:
Pattern filename: name of the ascii file containing the experimental counts; it can be edited or selected by the browse button.
File content. This section allows to supply
- starting 2-theta (value in degrees corresponding to the first count in the pattern filename);
- final 2-theta (value in degrees £ the last count in the pattern filename);
- angular step (in degrees);
- # of counts per record (number of counts per record);
- Caption line: the cross indicates that a comment is the first line in the pattern filename.
Format section. This section refers to the format (according to the Fortran syntax) of data stored into the pattern filename. The program reads only the counts and, if any, the corresponding e.s.d. [ cross the sigma(counts) field]
The free format can be used when the pattern file contains (in the specified order)
- angles and counts
- only counts
- a raw of 2-theta and a raw of counts
The user format must be specified when the pattern file contains additional fields, in order to skip them, or when data are in a different order. As example, a typical GSAS format is:
mixt1,/ BANK 1 4601 461 CONST 800.000 2.000 .000 .000 1 437. 1 437. 1 437. 1 471. 1 454. 1 454. 1 462. 1 433. 1 433. 1 441. 1 420. 1 437. 1 441. 1 458. 1 420. 1 454. 1 445. 1 441. 1 420. 1 441. 1 428. 1 458. 1 441. 1 433. 1 416. 1 428. 1 458. 1 420. 1 420. 1 437. 1 445. 1 392. 1 433. 1 400. 1 449. 1 424. 1 388. 1 424. 1 437. 1 388. 1 404. 1 441. 1 404. 1 424. 1 408. 1 433. 1 433. 1 412. 1 424. 1 392.
The Format to be introduced in the field is (10(2x,f6.0)).
The folder Phases is shown in Fig. 1.1.3
Fig. 1.1.3
It allows to manage all the files related to the phases in the mixture:
the files containing the structural model, selected from the "Quanto Data Bank" (default extension *.pha);
The "Parameters" files (default extension *.par), which can be used to supply the user choices about the profile shape function, Preferred Orientation vectors, etc.. The same information can be supplied by graphics ("Parameters" item). A parameters file can be specified for each phase in the mixture.
The "Intensity" files (default extension *.hkl), which contains a list of reflections and |Fo| or |Fo|2 values to be used instead of those calculated from the model. An Intensity file can be specified for each phase in the mixture.
The "Select" section allows to indicate the file type to handle by means of the Add and Delete buttons :
Phases (for the structural model)
The Standard button allows to select the phase to use for estimate the amorphous content in the mixture.
To supply the structural models, select Phases in the "Select" section, click on "Add" button: the dialog-box shown in Fig. 1.1.3.1 is open.
Fig. 1.1.3.1
By means of it the user can move to the Quanto Data Bank directory (in the right part of the box) and click on the required .pha files of the list displayed on the left part of the box. When this operation has been completed click OK and the list of selected phases will be displayed on the right part of the Phases folder (see Fig. 1.1.3.2).
Fig. 1.1.3.2
A Parameters file is an ascii file previously edited by the user (See "Parameters file directives" section); the program requires for it the same name of the corresponding .pha file, the default extension is .par. As an example, if the phase filename is corundum.pha, the corresponding Parameter file should be corundum.par. This file can be selected after that the .pha file has been added. To supply it to the program, select Parameters files in the "Select" section, click on the desired phase in the phases list on the right part of the folder, then click on "Add" button: the dialog-box shown in Fig. 1.1.3.3 is open.
Fig. 1.1.3.3
By means of it the user can move to the directory where the file is stored and select it; click OK to confirm the selection. The selected filename will be displayed at the right of the corresponding .pha (see Fig. 1.1.3.4).
Fig. 1.1.3.4
An Intensity file is an ascii file which allows to use intensity reflections values different from those calculated from the phase model (see External Intensity file section). It can be produced also by Quanto (see Le Bail option and Reflections List -> |F|). This kind of file must include, for each reflection and in the specified order: Miller indices, |Fo| or |Fo|2 value and, eventually, s (|Fo|) or s (|Fo|2); the first line of the file must indicate the format to read the information, otherwise a free format is used.The program requires for the file the same name of the corresponding .pha file, the default extension is .hkl. As an example, if the phase filename is corundum.pha, the corresponding Intensity file should be corundum.hkl. This file can be selected after that the .pha file has been added; if a structural model is not available for that phase, anyway a modified .pha file must be supplied to the program; instead of atomic coordinates, it must include the unit cell content (besides cell parameters and space group). To supply an Intensity file, select Intensity files in the "Select" section, click on the desired phase in the phases list on the right part of the folder, then click on "Add" button: the dialog-box shown in Fig. 1.1.3.5 is open.
Fig. 1.1.3.5
By means of it the user can move to the directory where the file is stored and select it; clicking OK the dialog-box shown in Fig. 1.1.3.6 is open; it allows to specify the content of the .hkl file:
Fig. 1.1.3.6
- the number of reflections per record
- if |Fo| or |Fo|2 values are supplied
- if sigma(|Fo|) or sigma(|Fo|2)are supplied
The Intensity filename will be displayed at the right of the corresponding .pha (see Fig. 1.1.3.7).
Fig. 1.1.3.7
To indicate the Standard phase, click on the Standard button and the dialog-box shown in Fig. 1.1.3.8 is open. It allows to select the phase added as a standard among the phases component the mixture and the known weight percentage (w%).
Fig. 1.1.3.8
The Add button allows to supply one or more files (.pha, .par, .hkl). The user has to select the type of file in the "Select" section, then click on the Add button and get the desired files; the list of them is displayed at the right of the window.
The Delete button allows to eliminate one or more files (.pha, .par, .hkl) from the phases list on the right of the window. As for the Add button, the user has to select the type of file in the "Select" section, then click on the raw of the desired phase in the phases list and, finally, to click on the Delete button.
The folder Instrument is shown in Fig. 1.1.4
Fig. 1.1.4
It allows:
to select the kind of Source used for data collection (X-Ray Home tube, Synchrotron, constant wavelength Neutron);
to select the Geometry of the instrumental apparatus (Bragg-Brentano diffractometer in reflection or in trasmission mode with a fixed divergence slit, Debye-Scherrer or Guinier camera)
to supply the values of the wavelength(s) l . For laboratory data (the most employed for quantitative determination) l values for the doublet ka 1 / ka 2 and the intensity ratio a2 /a1 can be supplied
to consider the anomalous scattering factors in the structure factors calculations (cross the field to use them).
WARNING! The SirWare.xen file distributed with the Quanto program contains the mass absorption coefficient (m ¤ r ) and the anomalous scattering factors (f’ and f’’) for Copper and Molibdenum ka radiations only. When a different wavelength is used for data collection, m ¤ r , f’ and f’’ for each chemical specie should be supplied by an external file named scafact.dat. An example is supplied with the program; it must be in the User working directory and its first line must be a comment.
The folder Corrections is shown in Fig. 1.1.5
Fig. 1.1.5
. It allows to supply:
the Monochromator information (for Polarization correction) among:
Monochromator on incident beam
Monochromator on diffracted beam
The Polarization factor is cosn 2q m, 2q m being the Bragg angle of the crystal monochromator
the absorption correction information (for data collected in trasmission mode)
The "mu·t" value must be introduced in the field, "mu" being the sample linear absorption coefficient and "t" the capillary radius (Debye-Scherrer geometry ) or the "effective" sample tickness (Bragg-Brentano in trasmission mode)