Rebuild unit cell from specified primitive axis

When the PRIMITIVE = .TRUE. or the PRIMITIVE_AXIS = ... is specified, a primitive cell is defined. Just setting PRIMITIVE = .TRUE., the subroutine create_primitive suggests an example of primitive axes relative to a unit cell. Using PRIMITIVE_AXIS = ..., an arbitral primitive axes can be used. This option is possibly used when a unit cell is not a primitive cell, e.g., FCC and BCC cell.

togo 2009-02-12
Get fropho at SourceForge.net. Fast, secure and Free Open Source software downloads