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Corrected box rescaling

This commit is contained in:
Ellad Tadmor 2019-06-23 18:01:35 -05:00
parent d150feb41a
commit cf008c163d
1 changed files with 10 additions and 1 deletions
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11
doc/src/kim_commands.txt
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@ -225,7 +225,16 @@ from a file. For example if a configuration of atoms is read in from a
dump file using the "read_dump"_read_dump.html command, the following can
be done to convert the box and all atomic positions to the correct units:
change_box all x scale $\{_u_distance\} y scale $\{_u_distance\} z scale $\{_u_distance\} remap :pre
variable xyfinal equal xy*$\{_u_distance\}
variable xzfinal equal xz*$\{_u_distance\}
variable yzfinal equal yz*$\{_u_distance\}
change_box all x scale $\{_u_distance\} &
               y scale $\{_u_distance\} &
               z scale $\{_u_distance\} &
               xy final $\{xyfinal\} &
               xz final $\{xzfinal\} &
               yz final $\{yzfinal\} &
               remap :pre
NOTE: Unit conversion will only work if the conversion factors are placed in
all appropriate places in the input script. It is up to the user to do this