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Next: Initialization of the calculation Up: Quick Start Previous: Creating a new case-directory

   
Creating the ``master input`` file case.struct

To create the file tic.struct start the struct-file generator   (see figure 3.3) ``Run Programs ''.


  
Figure: StructGenerator of WIEN in a BOX

As you are in an empty directory, you should let WIEN in a BOX create the new case for you. A form is opened in which you can specify structural data and calculational parameters. Later on this information is used to generate the tic.struct file.

Now specify the following information:

Title TiC
Lattice F (for face centered)
a 4.328 Å(click on the Ang button before)
b 4.328 Å
c 4.328 Å
Atom Ti (press enter, Z and R0 will be updated automatically)
  enter position (0,0,0) and RMT = 2.0
Atom C (add an inequivalent atom and enter position (.5,.5,.5) and RMT = 1.9

Usually, the value for RMT (muffin-tin radius, sphere size) would be specified once you know the nearest neigbor distances computed in NN.

Note: modifications in fields like RMT, R0, NPT will take place only after you press ``ENTER''

In a face-centered (body-centered) spacegroup you have to enter just one atom (not the ones in (.5,.5,0),...).

The offers a built in calculator: Each position of equivalent atoms can be entered as a number, a fraction (e.g. 1/3) or a simple expression (e.g. 0.21+1/3). The first position defines the variables x, y and z, which can be using in expression defining the other positions (e.g. -y, x, -z+1/2).

When you are done, exit the with ``Accept''. This will generate the file tic.struct, which is the master input file for all subsequent programs.

By pressing the ``Accept'' button, you automatically generate the input file for the free atom program lstart (atomic configurations) tic.inst.

When you now choose ``View / Edit Input files'', you will see, that both files tic.struct and tic.inst have been created (see figure 3.4).


  
Figure 3.4: Input files listing

For a detailed description of these files consult sections 4.3 and 6.2.3.


next up previous contents
Next: Initialization of the calculation Up: Quick Start Previous: Creating a new case-directory

2000-04-11