
The README File
The README FileSYMPRJS.m/SYMPWS.m are Matlabscripts that will produce symmetry adapted
crystal orbitals and plane waves, adapted to the chosen kvector (double
valued group of the kvector) in the reciprocal lattice.
Initially, prodats.m has to be run once to produce files that are used by
SYMPRJS.m/SYMPWS.m. prodats.m (using input data file prodats.dat) calls
bztest.m, primen.m and dmatr.m (calling fac.m) when executing and
produces ldrmm.dat, MD6H.dat, MOH.dat, nge.dat, NP.dat, npgo.dat and
rgr3.dat.
SYMPRJS.m/SYMPWS.m calls the script Irrep.m which in its turn calls the
functions inverse.m, genera.m, classes.m, charac.m (modulus.m), permu.m,
degen.m, intsec.m, subsp.m, eigvec.m and mgt.m. The result is the
irreducible matrix representatives of the group of the kvector.
The result when running SYMPRJ.m are blockdiagonal matrices, where each
block gives the coefficients for the linear combination of symmetry
adapted spherical harmonics, block 1 l=0 (m=0, s=1/2,+1/2), block 2 l=1
(m=1 s=1/2,+1/2,m=0 s=1/2,+1/2,m=1 s=1/2,+1/2), block 3 l= 2 (m=2 s=
1/2,+1/2,m=1 s=1/2,+1/2,m=0 s=1/2,+1/2,m=1 s=1/2,+1/2,m=2 s=
1/2,+1/2) etc. One set of blocks for each chemical element.
The result when running SYMPWS.m are blockdiagonal matrices, where each
block gives the coefficients for the linear combination of symmetry
adapted plane waves of different reciprocal lattice vectors.
A number of input example files are supplied. Each file starts with
steering data controlling the amount of output data. The number of the
space group follows. Further on the number of chemical elements and the
number of atoms of each chemical element in the primitive unit cell of
the crystal, are added (SYMPRJS.m). The coordinates of each atom in the
unit cell are given (SYMPRJS.m). In case there are nonprimitive lattice
translations of the current space group, those shall be supplied. At the
end of the input file, the coordinates of the kvectors for which the
symmetry adaptation shall be calculated, are added.
Input example files to be run by SYMPRJS.m are diamond.dat, InSb.dat,
sc.dat, wurtzite.dat and Zr.dat.
Input example files to be run by SYMPWS.m are D4_6h.dat, Oh3.dat, Oh7.dat,
Oh10.dat and Td2.dat.
The results of executing the scripts will be presented as ASCIIcoded
files and as binary coded files. The latter as blockdiagonal data for
further use of symmetry adapted orbitals, plane waves (proj_symprjs.m,
proj_sympws.m) in e.g. relativistic energy band calculations.
test_proj_symprjs.m and test_proj_sympws.m will produce ASCIIcode out of
the binary coded files.
For further information, please see ProgramSYMPRJSSYMPWS.doc
( ProgramSYMPRJSSYMPWS.pdf ).
File List for Symmetry_projection_double_valued_space_groups Directory
 SYMPRJS_SYMPWS.zip [611kB] :
Double valued symmetry projection
To see individual files in the
SYMPRJS_SYMPWS.zip archive above, please
click [ here ].
The contribution is submitted as a Zipfile. The Matlabscripts have been
developed using UNIX(Solaris 9)Matlab, but have also been run using
Windows 2000Matlab. The scripts should be equally applicable to UNIX as
to Windows. Some .datfiles looks strange, displaying them in Windows
Vista.
SYMPRJS.m/SYMPWS.m are extensions of SYMPRJ.m/SYMPW.m, taking the
electron spin into account using double valued space groups. The
different files are preferablycontained within one folder.
The Weblink
http://hem.bredband.net/b237010/ has been advertised at the QCPE Web
site. It seems the QCPEserver is down since some time.
PerOlof Jansson
perolof.jansson**bredband.net
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