My Community

Hello all,
The manual says to get the proper DOS, we need to set up a new calculation with NSW=1 and ISTART=1 by copying the CONTCAR to POSCAR. and set LORBIT tag
1) IS it a compulsory thing that we need to save the WAVECAR from the optimisation run and then use it for DOS calcualtion?
2)or I can jsut copy the CONTCAR to POSCAR and run NSW=1 and ISTART=0 calculation with out the previous WAVECAR?
what difference would the two approaches make?

Thanx in advance

actually, you should start from CHGCAR (ICHARG=11) and CONTCAR and use a denser k-point grid (compared to the scf-run) to calculate the DOS accurately.
WAVECAR can only be used if all calculation parameters match (including the positions, the basis set sizes and the k-grid). If this is the case, it saves computing time to start from WAVECAR, but of course it is not compulsory to do so.