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Next: 1.22 urf Up: 1. PDFFIT commands Previous: 1.20 show

1.21 temp

temp $ \{$"all"|<name>|<number>$\} $,<u11>

temp $ \{$"all"|<name>|<number>$\} $,<u11>,<u22>,<u33>

temp $ \{$"all"|<name>|<number>$\} $,<u11>,<u22>,<u33>,<u12>,<u13>,<u23>


This command sets the anisotropic temperature factor U(ij) for "all" or the atoms specified either by <name> or atom type <number>. If just a single further parameter <u11> is given, an isotropic temperature factor is assumed. Otherwise just the diagonal or all elements of the tensor can be specified. Note that U(i,j)=<u(i)u(j)> and specifically for the diagonal elements U(ii)=<u(i)**2> !


Thomas Proffen {Billinge}
1999-07-20