[Wien] question on how to rotate the axis in qtl propram

[Peter Blaha]

I think your case.inq file is wrong.
The lines
 0. 0. 1.              new axis z
 1. 1. 0.              new axis x

must be included for EVERY atom where locrot=2


> I have a system in space group P-1 (No. 2) and I want to calculate the partial DOS for d orbitals by qtl program. I would like a local coordinate with axis pointing towards the oxygens in the octahedron instead of the defaulted. What I know is the value of “locrot” in the .inq file should be set to 2. What I want is the xy plane to change 45° from the basal plane. Then I set the z axis along [0, 0, 1] which I though the default value since I would not like it to be changed. Meanwhile x axis is set to along [1,1,0]. My .inq file is as the following:
> ___________________________________
> -9.0   3.0           Emin  Emax
>    12                 number of atoms
>     1  -2  0  2       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     2  -2  0  2       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     3  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     4  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     5  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     6  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     7  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     8  -2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     9  -2  0  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
>    10  -2  0  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
>    11  -2  0  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
>    12  -2  0  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 0. 0. 1.              new axis z
> 1. 1. 0.              new axis x
> ___________________________________
> 
> When “x qtl -up -p” is executed, it generated the following message:
> ___________________________________
> calculating QTL's from parallel vectors
>   new x and z axes are not orthogonal for atom           1
>   angle:   48.4255235866551      degrees
> x,z vectors not orthogonal
> 0.025u 0.043s 0:00.10 60.0%     0+0k 0+0io 0pf+0w
> ___________________________________
> 
> My question is
> (1)	I doubt the default lattice vector is [1,0,0] for x axis, [0,1,0] for y axis and [0,0,1] for z axis. Am I right? If not, which file or where could I get the related information?
> (2)	Any suggestion about the solutions for the case mentioned above would be appreciated. The structure parameters are a=10.535601, b=10.631599, c=14.925057, α=90.02, β=90.00, γ= 90.00.
> Thanks in advance!
> 
> 
> 	
>                 Wang J.
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2012-03-01
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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