next up previous contents
Next: 10.4 Energy cut-off ENCUT Up: 10 The most important Previous: 10.2 High quality quantitative

10.3 What kind of ``technical'' errors do exist, overview

Technical errors fall into four categories

In conclusion, to minimize errors one should use the same setting for ENCUT, ENAUG, PREC, LREAL and ROPT throughout all calculations, and these flags should be specified explicitly in the INCAR file. In addition it is also preferable to use the same supercell for all calculations whenever possible.


next up previous contents
Next: 10.4 Energy cut-off ENCUT Up: 10 The most important Previous: 10.2 High quality quantitative

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999