scripts:modxyz
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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scripts:modxyz [2009/11/27 12:43] prokop |
scripts:modxyz [2011/02/18 13:13] (current) |
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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) | ||
| Line 14: | Line 14: | ||
| * transform back by forward lattice matrix | * transform back by forward lattice matrix | ||
| - | ==== wf2state: ==== | + | ==== modxyz: ==== |
| <code> | <code> | ||
| #! /bin/bash | #! /bin/bash | ||
| Line 20: | Line 20: | ||
| #input="scan-.xyz" | #input="scan-.xyz" | ||
| input=$1 | input=$1 | ||
| - | output=$input.s.xyz" | + | output=$input".s.xyz" |
| da=$2 | da=$2 | ||
scripts/modxyz.1259322230.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)
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