Download FULL-POTENTIAL PROGRAM PACKAGE"LMTART" USER`s MANUAL

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INSTALLATION
In this section the directories used for running the programs and storing input/output data will be
described. LMTART is located in directory: /lmtart/. It contains several subdirectories:
² /lmtart/run/ - directory containing the source code *.f (text of the program written on FORTRAN90), object ¯les *.o and executable ¯le usually named as main.exe.
² /lmtart/dat/ - directory with the input/output data ¯les. Usually, many subdirectories are
created here according to the element (compound) name to be calculated. /lmtart/dat/Samples/
directory contains sample input/output data ¯les for many materials which have been calculated
using the LMTART.
There also exists another important directory named /atomdat/. It contains the data for each
element of the periodic table. There are several kinds of data ¯les here: rat.*, input ¯les for making
self{consistent free{atom calculation; den.*, self{consistent free-atom densities calculated using the
Libermann program; lmt.*, LMTO basis sets described for each element of the periodic table. (There
also are structure data ¯les str.fcc, str.bcc, etc describing standard crystal structures stored here
for convenience.) By default, the LMTART will use the data stored in /atomdat/. For example,
after setting the atomic charges, the LMTART will ¯nd self{consistent free{atom densities in this
directory in order to produce the initial guess to the self{consistent crystal density using the Mattheiss
procedure. The LMTO basis sets should normally not be described in the input ¯les of the LMTART
since, by default, after reading the atomic charges, the LMTART ¯nds corresponding lmt.* ¯les in
the /atomdat/ and will set LMTO basis automatically. There are, of course, ways to avoid the default
settings.
All programs and data ¯les are tared, and gzipped into 2 ¯les named as lmtart.tar.gz and
atomdat.tar.gz. To unpack them use the following commands:
1. gunzip lmtart.tar.gz
2. tar -x -f lmtart.tar
Repeat these steps for atomdat.tar.gz. The directory trees will be created automatically.
To be able to run LMTART it is necessary to compile the source data ¯les. A few comments must
be said here.
1. Edit the ¯le ini setup.f and specify the path to the scratch and atomdat directories. Also check
that other items match your computer settings.
2. Edit the ¯le lib timel.f and specify the call to the system subroutine to learn CPU time.
3. The maximum size of every array (such as maximum number of atoms, lmax , etc) in the program
should never be touched since all the arrays are allocated dynamically. The ¯le PARAM.DAT
existing in the old NMT* versions is now removed.
4. Compile all programs, link them to get executable ¯le main.exe. Compilation is done in two
steps: ¯rst compile the ¯le mod dimart.f and other mod *.f ¯les. These ¯les contain modules
which will be included in other subroutines. After mod* ¯les are compiled, compile all other
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