Dear users and experts, I am conducting a study on the pressure effect on a tetragonal structure. I have followed the following steps to determine the lattice parameters at different pressures:
1)Relaxation of the initially reported experimental structure. 2)Testing the convergence of parameters such as energy cutoff (ecut), k-point mesh (kmesh), and lattice parameters by varying celldm(3). 3)Applying the Murnaghan equation to obtain volumes and lattice parameters associated with different pressures based on the data from the lattice-parameter convergence. 4)Performing relaxation and lattice-parameter convergence (by varying celldm(3)) for each structure corresponding to different pressures. After the calculations, I obtained the following volumes and pressures: 0 GPa 2799.87 (au^3) 5 GPa 2799.11 (au^3) 10 GPa 2807.17(au^3) 15 GPa 2814.35(au^3) 20GPa 2760.07(au^3) 25GPa 2680.36(au^3) 30GPa 2755.89(au^3) I am concerned about the observed increase in volume with increasing pressure. I would appreciate your help in identifying any mistakes I may have made in the steps outlined above. Thank you for your assistance. With Regards Dr. Anupriya Nyayban Postdoctoral project associate IIT Madras
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