[Pw_forum] Fwd: Help

[Matic Poberznik]

Dear Pradip,

> CELL_PARAMETERS angstrom
>    1.67981234   2.90856546      -0.07019054
>    1.67980068   2.90854117      0.07008386
>    0.00000000   0.00000000      20.00000000

Your cell parameters are nearly linearly dependent ( with a little
rounding the determinant is 0), also xcrysden is unable to open the
structure are you sure these are correct or is there a minus missing
somewhere?

>From octave:
>> cellp = [ 1.6798   2.9085      -0.0700 ;   1.6798   2.9085
0.0700 ;    0.00000000   0.00000000      20.00000000 ]
cellp =

    1.67980    2.90850   -0.07000
    1.67980    2.90850    0.07000
    0.00000    0.00000   20.00000

>> det(cellp)
ans = 0

Hope this helps,

Best Regards,

Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia