The total energy is printed in case.scf. Search for :ENE in this file.
On Thu, 23 Apr 2015, Vivek Jain wrote:
Dear All, i am using FP-LAPW calculation using WIEN2k for a Heusler system Fe2-xCoMnAl. i want to calculate the formation energy for the phase stability of system and find out which site it prefers Mn/Fe/Al site when Co atom is added. formation energy = total energy of Fe2-xCoMnAl -total energy of Fe - total energy of Co- total energy of Mn - total energy of Al When we run scf calculation which file give us information for total energy, it is scf converged energy? or different process for the calculation of total energy? -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200
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