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Corrected box rescaling

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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 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: 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 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 all appropriate places in the input script. It is up to the user to do this