Maybe it can be added:
Dear Poonam S. As a general rule, total energies are not meaningful in the case of plane-wave/pseudopotentials calculations in periodic boundary conditions. Only total energy differences are, provided they are calculated in the same supercell and with the same wfc/density cutoffs. HTH Giuseppe _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
