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scripts:modxyz [2009/11/27 12:43] prokop |
scripts:modxyz [2009/11/27 12:45] prokop |
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* copy particular cel.lvs into same directory as your *.xyz file | * copy particular cel.lvs into same directory as your *.xyz file | ||
* run with *.xyz file name as 1st parameter and shift by lattice vectors da, db, dc, example: | * run with *.xyz file name as 1st parameter and shift by lattice vectors da, db, dc, example: | ||
- | <code> wf2state scan.xyz 0.5 0.5 0.0 </code> | + | <code> modxyz scan.xyz 0.5 0.5 0.0 </code> |
* script generate ''scan.xyz.s.xyz'' file | * script generate ''scan.xyz.s.xyz'' file | ||
- | === how it works === | + | ==== how it works ==== |
* compute inverse matrix of lattice | * compute inverse matrix of lattice | ||
* transform geometry by the inverse lattice (make it rectangular) | * transform geometry by the inverse lattice (make it rectangular) | ||
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* transform back by forward lattice matrix | * transform back by forward lattice matrix | ||
- | ==== wf2state: ==== | + | ==== modxyz: ==== |
<code> | <code> | ||
#! /bin/bash | #! /bin/bash |