| Default | ||
| NBLOCK | = | 1 |
| KBLOCK | = | NSW |
After NBLOCK ionic steps the pair correlation function and the DOS are calculated and the ionic configuration will be written to the XDATCAR-file. In addition NBLOCK controls how often the kinetic energy is scaled if SMASS=-1 (see section 6.29).
Mind: The CPU costs for these tasks are quite small so use NBLOCK=1.
After KBLOCK*NBLOCK main loops the averaged pair correlation function and DOS are written to the files PCDAT and DOSCAR.