energy rose up in a re-do calculation
Posted: Tue Sep 24, 2013 11:41 am
Dear VASP users,
I am doing a calculation of CdSe cell containing ~100 atoms. After a ISIF=3 optimization, I re-did the calculation after copying CONTCAR to POSCAR, because I wanted to check if it was really converged (for this calculation, I set NPAR=4, and one more digit for EDIFF and EDIFFG). And even I did not keep the CHGCAR and WAVECAR, the total energy was always higher than previously converged value for ~0.2 eV.
Please explain for me why this happens. Thank you in advance!
Best,
Murphy
I am doing a calculation of CdSe cell containing ~100 atoms. After a ISIF=3 optimization, I re-did the calculation after copying CONTCAR to POSCAR, because I wanted to check if it was really converged (for this calculation, I set NPAR=4, and one more digit for EDIFF and EDIFFG). And even I did not keep the CHGCAR and WAVECAR, the total energy was always higher than previously converged value for ~0.2 eV.
Please explain for me why this happens. Thank you in advance!
Best,
Murphy