Hi,

I am trying to perform a calculation to compute the defect formation energy. First I performed geometry optimization in Unit cell. Used the optimized structure to make a super cell and removed a particular atom. Due to system size and memory issue with Pcrystal, I used MPPcrystal calcualtion.

The first SCF run was OK (in terms of atomic charges) but due to time limit the calculation was not converged. So I used fort.79 file as initial WF GUESSP to continue the SCF run. But the Total atomic charges is not right, even in the second cycle of the SCF run. As can be seen in output file, the atomic charge change from 8 to 2 in the Run2 output file. Could you kindly guide me regarding my mistake.

Thanks for your help in advance

INPUT_Run1.d12
INPUT_Run2.d12
OUTPUT_Run1.d12
OUTPUT_Run2.d12