<div dir="ltr"><div id="gmail-:242" class="gmail-a3s gmail-aiL"><div dir="ltr"><div><font size="1">Dear users,</font></div><div><font size="1">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.</font></div><div><font size="1"><br></font></div><div><font size="1"><br></font></div><div><font size="1"> Computing stress (Cartesian axis) and pressure<br><br> total stress (Ry/bohr**3) (kbar) P= 0.24<br> 0.00000268 0.00000228 0.00000024 0.39 0.33 0.04<br> 0.00000228 0.00000175 -0.00000231 0.33 0.26 -0.34<br> 0.00000024 -0.00000231 0.00000046 0.04 -0.34 0.07<br><br><br> bfgs converged in 49 scf cycles and 48 bfgs steps<br> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)<br><br> End of BFGS Geometry Optimization<br><br> Final enthalpy = -595.2396504519 Ry<br>Begin final coordinates<br> new unit-cell volume = 614.05212 a.u.^3 ( 90.99313 Ang^3 )<br> density = 4.23964 g/cm^3<br><br>CELL_PARAMETERS (alat= 9.44863066)<br> 0.219321515 -0.547969666 0.628747069<br> 0.242121635 0.540624059 0.626862363<br> -0.720096452 -0.526035706 0.969477304</font></div><div><font size="1"><br></font></div><div><font size="1">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.</font></div><div><font size="1"><br></font></div><div><font size="1">Regards.</font></div></div></div></div>