The atomization energy including spin-orbit coupling is a combination of several terms.
Select the ADFinput window with the name 'TlH_SO.adf. Select SCM → Logfile Write down the value of the bonding energy printed at the end of the calculation in the ADFtail window. (should be around -1038.60 eV) Select File → Open Select the file 'TlH_SO.TlH_SR.logfile' Write down the value of the bonding energy printed at the end of the calculation in the ADFtail window. (should be around -3.83 eV) Select File → Open Select the file 'Tl_SO.logfile' Write down the value of the bonding energy printed at the end of the calculation in the ADFtail window. (should be around -1039.32 eV) Select File → Open Select the file 'H_SO.logfile' Write down the value of the bonding energy printed at the end of the calculation in the ADFtail window. (should be around -0.95 eV)
The atomization energy including spin-orbit coupling is in this case, the bond energy printed in the TlH_SO.logfile plus the the bond energy printed in the TlH_SO.TlH_SR.logfile minus the bond energy printed in the Tl_SO.logfile minus the the bond energy printed in the H_SO.logfile. (approximately -1038.60 - 3.83 + 1039.32 + 0.95 = -2.16 eV, experimental number is close to -2.06 eV.)
