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howto:converging_cutoff [2017/06/20 16:29]
130.237.185.202
howto:converging_cutoff [2018/06/07 21:26] (current)
2a00:23c5:a606:4c00:ad5d:bdc7:2da7:210f [''QUICKSTEP'' Multi-Grid] typo fixed
Line 67: Line 67:
 Therefore, the two most important keywords effecting the Therefore, the two most important keywords effecting the
 integration grid and the accuracy of a calculation are [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]] and integration grid and the accuracy of a calculation are [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]] and
-[[inp>​FORCE_EVAL/​DFT/​MGRID#​REL_CUTOFF|REL_CUTFF]]. If [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]] is too low, then all grids will be coarse+[[inp>​FORCE_EVAL/​DFT/​MGRID#​REL_CUTOFF|REL_CUTOFF]]. If [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]] is too low, then all grids will be coarse
 and the calculation may become inaccurate; and if ''​REL_CUTOFF''​ is and the calculation may become inaccurate; and if ''​REL_CUTOFF''​ is
 too low, then even if you have a high [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]],​ all Gaussians will too low, then even if you have a high [[inp>​FORCE_EVAL/​DFT/​MGRID#​CUTOFF|CUTOFF]],​ all Gaussians will
howto/converging_cutoff.txt ยท Last modified: 2018/06/07 21:26 by 2a00:23c5:a606:4c00:ad5d:bdc7:2da7:210f