Differences

This shows you the differences between two versions of the page.

--- gpw [2014/02/09 14:31] – converted from doc/tutorialCp2k.html, Credit: Fawzi Mohamed oschuett
+++ gpw [2016/10/18 12:53] – 134.147.125.236
@@ Line 41: / Line 41: @@
 <code>
-&XC_FUNCTIONAL BLIP
+&XC_FUNCTIONAL BLYP
 &END XC_FUNCTIONAL
 </code>
@@ Line 58: / Line 58: @@
 The density for the next scf cycle is built at the beginning just mixing the new and the old density with the ''FORCE_EVAL%DFT%SCF%MIXING'' factor. If the new density is close enough to the old density ''FORCE_EVAL%DFT%SCF%EPS_DIIS'' then the DIIS procedure is activated.
-Diagonalization works well, but for difficult or big systems the OT method [<a href="VH03">VH03</a>] is better (and in general there is no reason not to use it as default). The [[OT method]] directly minimizes the the electronic energy with respect to the wavefunctions. It uses a clever parametrization of the wavefunctions so that the orthogonality constraint becomes a linear constraint.
+Diagonalization works well, but for difficult or big systems the [[OT method]] is better (and in general there is no reason not to use it as default). The [[OT method]] directly minimizes the the electronic energy with respect to the wavefunctions. It uses a clever parametrization of the wavefunctions so that the orthogonality constraint becomes a linear constraint.
 To activate OT adding the section ''FORCE_EVAL%DFT%SCF%OT'' is enough.