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

[王静]

Hi, there,
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