28 lines
1.1 KiB
Plaintext
28 lines
1.1 KiB
Plaintext
Alloy Theoretic Automated Toolkit
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http://www.its.caltech.edu/~avdw/atat/
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CASTEP interface
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----------------
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Contributed by Matt Probert <matt.probert@york.ac.uk>
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To make it work, extract the archive into the atat/glue
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directory, either copy/create a link to runstruct_castep in the ~/bin/
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directory (the other interfaces copy) or set the $PATH to the directory
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containing runstruct_castep and run that script from a directory containing
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str.out (generated by ATAT) and a castep.wrap file (which is used to create
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the .cell and .param files for CASTEP).
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runstruct_castep -h will display program options/help (and is the same as
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the abinit/vasp versions).
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The default behaviour is to run CASTEP until the "total energy" (BFGS Final
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Enthalpy/Num ions) is found, if found, it checks to see if CASTEP gave any
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errors about needing extra bands in the last two BFGS iterations - if so,
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it updates the .param file adding the extra bands and runs CASTEP again
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(but tells the user so they can cancel it if necessary). If the error
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persists, it warns the user and exits.
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