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Siesta}, make sure you have all the extra support libraries ({\tt MPI,
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scalapack, blacs...}). Type {\tt make}. The executable should work
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for any job (This is not exactly true, since some of the parameters in
272
the atomic routines are still hardwired (see {\tt Src/atmparams.f}) ,
272
the atomic routines are still hardwired (see {\tt Src/atmparams.f}),
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but those would seldom need to be changed.)
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\subsection{Running the program}
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Some example FDF files are provided in the {\tt Examples}
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directory. This directory contains basically the {\tt .fdf}
279
files and the pseudopotential generation input files. A faster way to
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test your installation of {\sc Siesta} is implemented in directory
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{\tt Src/Tests}\index{Tests}. On the other hand, at some point you
282
will have to generate your own pseudopotentials and run your own jobs.
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A fast way to test your installation of {\sc Siesta} and get a feeling
278
for the workings of the program is implemented in directory
279
{\tt Tests}\index{Tests}. In it you can find several subdirectories
280
with pre-packaged FDF files and pseudopotential references. Everything
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is automated: after compiling {\sc Siesta} you can just go into any
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subdirectory and type {\tt make}. The program does its work in
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subdirectory {\tt work}, and there you can find all the resulting
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files. For convenience, the output file is copied to the parent
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directory. A collection of reference output files can be found in {\tt
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Tests/Reference}. Please note that small numerical and
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formatting differences are to be expected, depending on the compiler.
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Probably the simplest to start with is the water-molecule
285
example. It is advisable to create independent directories for each
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job, so that everything is clean and neat, and out of the {\tt siesta}
287
directory, so that one can easily update version by replacing the
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whole {\tt siesta} tree. Go to your favorite working directory and:
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Other examples are provided in the {\tt Examples} directory. This
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directory contains basically the {\tt .fdf} files and the
291
pseudopotential generation input files. Since at some point you will
292
have to generate your own pseudopotentials and run your own jobs, we
293
describe here the whole process by means of the simple example of the
294
water-molecule. It is advisable to create independent directories for
295
each job, so that everything is clean and neat, and out of the {\tt
296
siesta} directory, so that one can easily update version by replacing
297
the whole {\tt siesta} tree. Go to your favorite working directory
290
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{\tt \$ mkdir h2o}
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gives orbitals better adapted to ionic situations in the condensed
650
More information about basis sets can be found in the proposed literature.
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More information about basis sets can be found in the proposed
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The directory {\tt Tutorials/Bases} in the main {\sc Siesta
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distribution} contains some tutorial material for the generation of
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basis sets and KB projectors.
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\section{COMPILING THE PROGRAM}
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operating sistems.\index{platforms}\index{architectures}
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680
If none of these fit your needs, you will have to prepare
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{\tt \$ ./configure}
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the autoconf utility will query your
673
computer and come up with a reasonably working {\tt arch.make}.
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It can be then further modified by the user to include optimisation flags
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for the compiler etc.
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Note that some systems require running a program such as
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ranlib\index{ranlib} to index object code libraries.
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Once you have chosen a {\tt .make} file from the {\tt Src/Sys}
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directory, or have generated your own {\tt arch.make},
680
just compile using the {\tt make} utility, as usual.
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will start an automatic scan of your system and try to build
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an {\tt arch.make} for you. Please note that the configure script
690
might need some help in order to find your Fortran compiler, and that
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the created arch.make may not be optimal, mostly in regard to compiler
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switches, but the process should provide a reasonable working
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file. Type {\tt ./configure --help} to see the flags understood by the
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script, and take a look at the {\tt Src/Confs} subdirectory for some
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examples of their explicit use. You can fine tune {\tt arch.make}
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by looking at the examples in the {\tt Src/Sys} subdirectory.
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If you intend to create a parallel version of {\sc
698
Siesta}, make sure you have all the extra support libraries ({\tt MPI,
699
scalapack, blacs...}).
701
After {\tt arch.make} is ready, ype {\tt make}. The executable should work
702
for any job (This is not exactly true, since some of the parameters in
703
the atomic routines are still hardwired (see {\tt Src/atmparams.f}) ,
704
but those would seldom need to be changed.)
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\section{INPUT DATA FILE}
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removed
Docs/siesta.tex
