This option is used to produce a 1D plot of the density along some direction is space. The line menu that is opened is this:
.............. LINE MENU .......................
...... Change these parameters if necessary:....
1. Starting point (Angstroms): ( 0.00000, 0.00000, 0.00000)
Starting point (fractional): ( 0.00000, 0.00000, 0.00000)
2. Vector along the line: ....... undefined .......
3. Lenght along the line (in Angstroms): 0.00000
4. Parameters for the plotting
5. Perform calculation for the plotting: file out.dat_1
6. Preview the density
7. Create a postscript file out.dat_1.ps for the plot
---- G e n e r a l s e t t i n g s -----
An. Coordinates are specified in: <Angstroms>
Co. Show current atomic positions in fractional/Cartesian
--- L e a v e t h e m e n u -------
Q. Return to the previous menu
---> Choose the item and press ENTER:
You will have to specify the starting point (option 1), direction (option 2) and the length along this direction (option 3). Calculation along the line is performed in optin 5 (the file name produced is shown explicitly), while the results of the calculation can be previewed using option 6 and the Postscript file (with the name shown) is produced in option 7. Note that the density is available on a 3D grid, therefore, an interpolation by 8 points is used when performing the calculation.
In ``General settings'' you can specify how the coordinates are to be given (option An), and also you can see all atomic positions (option Co). These two are analogous to those in tetr (Section 2.3). If An is set to <AtomNumber>, then the length (option 3) is specified automatically when option 2 is done.
There is also an additional set of options available in 4:
..............CUSTOMISATION ......................
..... Change these parameters if necessary:...
1. Resolution for the plot = 160
2. Low chop = 0.00 {disabled}
3. High chop = 0.00 {disabled}
4. Multiplication factor = 1.00
5. Return to the previous menu.
---> Choose the item and press ENTER:
Here it is possible to choose the number of points along the line (option 1), low and high chops (2 and 3) and the multiplication factor (option 4). The chops, if specified, will fix the density at the chop value if the density is higher (``High chop'') or lower (``Low chop'') than the chop value. The high chop is useful if it is necessary to see the details of the density in the regions of small density (e.g. between atoms), while the low chop may be useful for the spin density.
The file names created in this menu are out.dat_M and out.dat_M.ps, where M is the plot number of the parent (density) menu, see the bottom of Section 3.6.3.1.