[Wien] projected DOS problem
Andrea Salguero
salguero at itp.uni-frankfurt.de
Wed Feb 8 19:45:12 CET 2006
Dear all
I have a triclinic system, a organic compound, with 28 atoms in the unit cell
but only one copper atom. The scf cycle has converged very well (ENE, DIS
criteria 0.0001), I have calculated DOS and bandstructure without any
problem. I wanted to project the Cu-d states in other base, so I used one
of the default matrices .cf* stored in SRC_templates for d-states
(case.cf_d_eg_t2g) and I did the following:
-> in case.inq file I introduced the Fermi energy, latom and jatom, this file
looks like:
FULL /FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
DOSYM /NOSYM ( symmetrization is/is not performed )
-2. 2. ( energy window)
0.26577 ( fermi energy)
1 ( number of atoms for which the DOS are calculated)
1 2 ( jatom latom (index of ineq. atom, orbital quantum
number - only one peratom)
-> ./qtlpara qtl.def
this generates a file .qtl1 and I introduce that in tetra.def
->modify .int to generate the .dos files
-> ./tetra tetra.def
-> and then plot
everything ends without any error message, but when I compared the DOS in the
new base with the one calculated previously (before to change the basis), all
is the same except the height of the peaks, the heights are lower than the
ones calculated in the old base. Then I superposed old and new DOS graphics
and I obtain in the DOS with the new base one half of the peaks compared to
the first case, only when I multiply by 2 I obtain the same heights. I tried
other matrices given in SRC_templates and I obtain again the half.
I tried the same procedure, with the same matrix in a cubic system and in that
kind of system this problem didn't appear. Could somebody give me some help?
Best Regards
Andrea
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