[Wien] how to use non-default ROTLOC (local rotation matrix)
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Mon Mar 21 17:49:19 CET 2005
Dear Peter,
What exactly goes wrong in the Brillouin zone integration when the mesh is not symmetrized?
And why do I get problems already in dstart - a program which doesn't care about the k-mesh? (case.outputd is identical to the calculation with the default rotloc from symmetry, but running lapw5 on the clmsum created by dstart gives case.rho which are not identical - most numbers are about the same, but some differ by some %).
Given the case.struct and case.in2 in my previous mail, and using a full k-mesh, should I be able to run the calculation?
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
________________________________
Van: wien-admin at zeus.theochem.tuwien.ac.at namens Peter Blaha
Verzonden: zo 20-3-2005 18:22
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] how to use non-default ROTLOC (local rotation matrix)
What you need is a consistency between local coordinate system (rotation
matrix), LM values in the density expansion (in2) and k-mesh.
let me explain:
symmetry calculates the proper L,M values of the symmetriezed density
expansion ONLY for it's preferred coordinate system, i.e. where the axis
of highest symmetry is z,...
So when you put an arbitrary rotation matrix, you have two choices:
a) You must find out, which L,M values are allowed by this symmetry and
put them in the in2 file yourself. There are routines in various WIEN
programs like in QTL or in AFMINPUT, which determine how the Y- LM
behave under rotations,... and this could in principle be used to
generate a code which does this selection for you according to the
guidelines indicated in D.Singhs book.
b) You select all LM values, however, in this case you must "symmetrize"
the density by using a "full" k-mesh (or again, a symmetrization as done
in the QTL progeam). This is similar as what we have done so far for the
telnes calculations for the off-diagonal elements, but now you need that
for all diagonal parts and L.ne.0 too.
Regards
> How does one use non-default local rotation matrices? (Non-default means : I choose another matrix than the one proposed by sgroup or symmetry). Is one free to use any matrix or are there restrictions? Is further editing of case.struct necessary? Any tips and tricks?
>
> I had thought of simply editing case.struct (changing ROTLOC's, in my case to a completely arbitrary rotation away from all symmetric directions) and case.in2 (adding all l,m - components). After that, lstart, kgen, dstart, run_lapw.
> Unfortunately, this doesn't seem to work (dstart and lapw0 give results that deviate from a calculation with the default ROTLOC, and after that lapw1 crashes with SECLR4 error).
>
> I'm using a fairly simple case.struct (careful : some tabs misbehaved when copying)
>
> jaws> more draai.struct
> MnO2
> P LATTICE,NONEQUIV. ATOMS 2
> MODE OF CALC=RELA unit=ang
> 8.322357 8.322357 5.434855 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT=99
> -1: X=0.50000000 Y=0.50000000 Z=0.50000000
> Mn NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 25.0
> LOCAL ROT MATRIX: -0.2126195-0.8648664-0.4547516
> 0.5708473-0.1098742-0.2417957
> 0.1591555-0.4898303 0.8571673
> ATOM -2: X=0.30500000 Y=0.69500000 Z=0.00000000
> MULT= 4 ISPLIT=99
> -2: X=0.69500000 Y=0.30500000 Z=0.00000000
> -2: X=0.19500000 Y=0.19500000 Z=0.50000000
> -2: X=0.80500000 Y=0.80500000 Z=0.50000000
> O NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.0
> LOCAL ROT MATRIX: -0.2224228-0.9672608-0.1222074
> -1.0403100 0.2410450-0.1682040
> 0.1921547 0.0793967-0.9781476
> 16 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 3
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 4
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 5
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 6
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 7
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 8
> 0 1 0 0.5000000
> -1 0 0 0.5000000
> 0 0 1 0.5000000
> 9
> 0-1 0 0.5000000
> 1 0 0 0.5000000
> 0 0-1 0.5000000
> 10
> 0-1 0 0.5000000
> 1 0 0 0.5000000
> 0 0 1 0.5000000
> 11
> -1 0 0 0.5000000
> 0 1 0 0.5000000
> 0 0-1 0.5000000
> 12
> -1 0 0 0.5000000
> 0 1 0 0.5000000
> 0 0 1 0.5000000
> 13
> 1 0 0 0.5000000
> 0-1 0 0.5000000
> 0 0-1 0.5000000
> 14
> 1 0 0 0.5000000
> 0-1 0 0.5000000
> 0 0 1 0.5000000
> 15
> 0 1 0 0.5000000
> -1 0 0 0.5000000
> 0 0-1 0.5000000
> 16
>
> default ROTLOC's are
> LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
> -0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> and
> LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068
> 0.0000000 0.7071068 0.7071068
> 1.0000000 0.0000000 0.0000000
>
> default case.in2 is
> 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6
> 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
>
> modified case.in2 is
> 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3
> 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3
> 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6
> -6 6
> 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3
> 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3
> 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6
> -6 6
>
>
> spacegroup is 136 (P 42/m n m)
> (pointgroups mmm and mm2)
>
>
>
>
>
> Thanks,
>
>
>
> Kevin Jorissen
>
> EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
> Dept. of Physics
>
> UA - Universiteit Antwerpen
> Groenenborgerlaan 171
> B-2020 Antwerpen
> Belgium
>
> tel +32 3 2653249
> fax + 32 3 2653257
> e-mail kevin.jorissen at ua.ac.be
>
>
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 13821 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050321/53bdfd11/attachment.bin
More information about the Wien
mailing list