[CPMD-list] Clearification in the manual

[Wolfram Quester]

Dear Axel,

On Fri, Dec 03, 2004 at 12:45:14PM +0100, Axel Kohlmeyer wrote:
> On Fri, 3 Dec 2004, Wolfram Quester wrote:
> 
> dear wolfram,
> 
> thanks for the updates. i am currently working on updating the 
> manual for the next release, so i will see to it, that it gets
> included this time.
I attach an additional update which adds a fix for a typo and a link
from the explanation of "POISSON SOLVER" to the section about "Cell Size
for Cluster Calculations". Since this section is quite general I'd
suggest to rename it into "Calculations of isolated systems or something
like this.  Another thing is that "POISSON SOLVER" mentions references to
the literature for HOCKNEY and TUCKERMAN but not for MORTENSEN. I guess
this is not deliberate.
> 
> if anybody else has suggestions, changes, comments, etc.
> please send me your patches, texts, notes as soon as possible 
> and i will try to include as much as possible.
> 
> thanks in advance,
> 
> 	axel kohlmeyer.
Thanks for considering,

Wolfi
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--- manual.tex.orig	2004-12-03 19:30:13.000000000 +0100
+++ manual.tex	2004-12-09 22:12:33.664753632 +0100
@@ -1379,7 +1379,7 @@
     wavefunction optimization cycles, the convergence criteria for the
     wavefunction are relaxed by a factor of two. A geometry optimization step
     resets the criteria to the unrelaxed values. By default, the criteria for
-    wavefunction convergence are never relaxed.}
+    wavefunction convergence are never relaxed.\\
 %
     When starting a geometry optimization from an unconverged wavefunction, the
     nuclear gradient and therefore the adaptive tolerance of the electronic
@@ -1387,7 +1387,7 @@
     applied at the beginning, a convergence criterion for the wavefunction of
     the initial geometry can be supplied with {\bf CONVERGENCE INITIAL}.
     By default, the initial convergence criterion is equal to the full
-    convergence criterion.
+    convergence criterion.}
 
 \spekeyword{CONVERGENCE}{}{[ORBITALS, GEOMETRY, CELL]}{}{\&CPMD}{CONVERGENCE 2}
   \desc{The convergence criteria for optimization runs is specified. \\
@@ -2566,7 +2566,11 @@
       method~\cite{Hockney70} or Martyna and Tuckerman's
       method~\cite{Martyna99} is used. The smoothing parameter (for Hockney's
       method) or $L \times \alpha$ for Tuckerman's method can be read from the
-      next line using the {\bf PARAMETER} keyword.}
+      next line using the {\bf PARAMETER} keyword.
+      
+      For more information about the usage of this parameter see also
+      section \ref{hints:symm0}.}
+      
 
 \keyword{POLAK}{}{}{}{\&RESP}
   \desc{
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