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<SECTION sectiontitle='Structure'>
<CHOICE instruction='Use a CML file to define the structure ?'>
<DECISION description='yes'>
<KEYBOARDENTRY instruction='Enter the name of the cml file' variablename='cmlfile' textlen='1'/>
</DECISION>
<DECISION description='no'>
<KEYBOARDENTRY instruction='Enter the scale cell vector (acell)' variablename='acell' textlen='1'/>
<CHOICE instruction='How will you define the real space primitive translations ?'>
<DECISION description='By entering a 3x3 matrix'>
<KEYBOARDENTRY instruction='Enter real space primitive translations (rprim)' variablename='rprim' textlen='3'/>
</DECISION>
<DECISION description='By entering the 3 angles between the real space primitive translations'>
<KEYBOARDENTRY instruction='Enter the 3 angles between the real space primitive translations (angdeg)' variablename='angdeg' textlen='1'/>
</DECISION>
<DECISION description='By choosing from a list of standard lattices'>
<MOUSEENTRY instruction='Choose the lattice corresponding to your structure'>
<OPTION description='Simple cubic lattice' variablename='angdeg' variablevalue='90 90 90'/>
<OPTION description='Hexagonal lattice' variablename='angdeg' variablevalue='90 90 120'/>
</MOUSEENTRY>
</DECISION>
</CHOICE>
<KEYBOARDENTRY instruction='Enter the number of atoms contained in the unit cell (natom)' variablename='natom' textlen='1'/>
<CHOICE instruction='Will you use the symmetry builder to define the atomic positions ?'>
<DECISION description='yes'>
<KEYBOARDENTRY instruction='Enter the number of irreducible atoms (natrd)' variablename='natrd' textlen='1'/>
<CHOICE instruction='How will you define the symmetries ?'>
<DECISION description='By using space group symmetries'>
<KEYBOARDENTRY instruction='Enter the space group number you wish to use (spgroup)' variablename='spgroup' textlen='1'/>
</DECISION>
<DECISION description='By entering the symmetries manually'>
<KEYBOARDENTRY instruction='How many symmetries will you define ? (nsym)' variablename='nsym' textlen='1'/>
<KEYBOARDENTRY instruction='Enter the symmetries in real space (symrel)' variablename='symrel' textlen='getvalue nsym'/>
<KEYBOARDENTRY instruction='Enter the nonsymmorphic translation vectors associated with the symmetries (tnons)' variablename='tnons' textlen='getvalue nsym'/>
</DECISION>
</CHOICE>
<KEYBOARDENTRY instruction='How many different types of irreducible atom do you have ? (ntypat)' variablename='ntypat' textlen='1'/>
<KEYBOARDENTRY instruction='Enter the atomic number of each type of irreducible atom (znucl)' variablename='znucl' textlen='1'/>
<KEYBOARDENTRY instruction='Enter the type of each irreducible atom (typat)' variablename='typat' textlen='1'/>
<CHOICE instruction='How will you define the irreducible atomic positions ?'>
<DECISION description='By entering the cartesian coordinates of each irreducible atom'>
<CHOICE instruction='In wich units will you enter the irreducible atomic positions ?'>
<DECISION description='In bohrs'>
<KEYBOARDENTRY instruction='Enter the cartesian coordinates of each irreducible atom, in bohrs' variablename='xcart' textlen='getvalue natrd'/>
</DECISION>
<DECISION description='In angstroms'>
<KEYBOARDENTRY instruction='Enter the cartesian coordinates of each irreducible atom, in angstroms' variablename='xangst' textlen='getvalue natrd'/>
</DECISION>
</CHOICE>
</DECISION>
<DECISION description='By entering the reduced coordinates of each irreducible atom'>
<KEYBOARDENTRY instruction='Enter the reduced coordinates of each irreducible atom' variablename='xred' textlen='getvalue natrd'/>
</DECISION>
</CHOICE>
</DECISION>
<DECISION description='no'>
<KEYBOARDENTRY instruction='How many different types of atom do you have ? (ntypat)' variablename='ntypat' textlen='1'/>
<KEYBOARDENTRY instruction='Enter the atomic number of each type of atom (znucl)' variablename='znucl' textlen='1'/>
<KEYBOARDENTRY instruction='Enter the type of each atom (typat)' variablename='typat' textlen='1'/>
<CHOICE instruction='How will you define the atomic positions ?'>
<DECISION description='By entering the cartesian coordinates of each atom'>
<CHOICE instruction='In wich units will you enter the atomic positions ?'>
<DECISION description='In bohrs'>
<KEYBOARDENTRY instruction='Enter the cartesian coordinates of each atom, in bohrs' variablename='xcart' textlen='getvalue natom'/>
</DECISION>
<DECISION description='In angstroms'>
<KEYBOARDENTRY instruction='Enter the cartesian coordinates of each atom, in angstroms' variablename='xangst' textlen='getvalue natom'/>
</DECISION>
</CHOICE>
</DECISION>
<DECISION description='By entering the reduced coordinates of each atom'>
<KEYBOARDENTRY instruction='Enter the reduced coordinates of each atom' variablename='xred' textlen='getvalue natom'/>
</DECISION>
</CHOICE>
</DECISION>
</CHOICE>
</DECISION>
</CHOICE>
</SECTION>
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