Dear Pooja Vyas
CELL_PARAMETERS (angstrom) 2.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0
It seems you specified the cell_parameters in angstrom instead of "alat" values. If you use alat values you can still use celldm(), otherwise convert this to appropriate angstrom values.
I would suggest you go with the former option and just specify CELL_PARAMETERS alat and keep the celldm(1) value in the &system namelist.
Hope this helps, Best Regards, Matic -- Matic Poberznik J. Stefan Institute, Jamova 39, Ljubljana, Slovenia _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
