screw.xm

一个很好的分子动力学程序

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#                                                                     #
#  Example:  Making a screw dislocation with the SCREW command        #
#                                                                     #
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#                                                                     #
#    The SCREW command displaces the *selected* atoms to form a       #
#  screw dislocation in a previously perfect lattice.                 #
#                                                                     #
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#                                                                     #
# The format of the SCREW command is                                  #
#                                                                     #
#   SCREW xburgers yburgers zburgers xorg yorg zorg [xref yref zref]  #
#                                                                     #
#  where   xburgers    the components of the burgers vector           #
#          yburgers                                                   #
#          zburgers                                                   #
#          xorg        a point through which the screw axis passes    #
#          yorg                                                       #
#          zorg                                                       #
#          xref        optional, a vector non-parallel with the       #
#          yref         burgers vector.  Those atoms which lie in     #
#          zref         plane containing this and the burgers vector  #
#                       will have a zero displacement.  If this       #
#                       option is not specified, then the plane of    #
#                       zero displacement will be defined by an       #
#                       arbitrary vector                              #
#                                                                     #
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#
#
#  Create an FCC lattice with unit cell length of 1 angstrom
#
box 4 4 4
particle 4
1  0.25 0.25 0.25
1  0.25 0.75 0.75
1  0.75 0.25 0.75
1  0.75 0.75 0.25
dup  3  1 0 0
dup  3  0 1 0
dup  3  0 0 1
#
#
#  Write coordinates
#
step 0
write cor screw.cor
#
#
#  Insert screw dislocation
#
screw  0 0 1  2.25 2.25 2.25  1 0 0
#
#
#  Write coordinates
step 1
write cor +screw.cor