[QE-users] Calculation of lattice parameter for tetragonal structure

[Pooja Vyas]

Dear users,
I want to calculate the lattice parameters A and C for the tetragonal
structure of CaSiO3 whose relaxed calculation gave me the following output
at the end of zero pressure calculation.


    Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=
   0.24
   0.00000268   0.00000228   0.00000024            0.39        0.33
 0.04
   0.00000228   0.00000175  -0.00000231            0.33        0.26
-0.34
   0.00000024  -0.00000231   0.00000046            0.04       -0.34
 0.07


     bfgs converged in  49 scf cycles and  48 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <
 5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =    -595.2396504519 Ry
Begin final coordinates
     new unit-cell volume =    614.05212 a.u.^3 (    90.99313 Ang^3 )
     density =      4.23964 g/cm^3

CELL_PARAMETERS (alat=  9.44863066)
   0.219321515  -0.547969666   0.628747069
   0.242121635   0.540624059   0.626862363
  -0.720096452  -0.526035706   0.969477304

Can anyone please let me know how do I obtain A and C, from the obtained
cell parameters above so that it gives the volume same as the new unit-cell
volume printed in the previous line.

Regards.
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