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Eric Bylaska 2007-12-21 19:48:09 +00:00
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doc/user/pspw.tex
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@ -1,5 +1,5 @@
%
% $Id: pspw.tex,v 1.43 2007-12-21 18:48:11 bylaska Exp $
% $Id: pspw.tex,v 1.44 2007-12-21 19:43:30 bylaska Exp $
%
\label{sec:pspw}
@ -133,6 +133,14 @@ PSPW
MULLIKEN
EFIELD
ALLOW_TRANSLATION
CG
LMBFGS
SCF [Anderson|| simple || Broyden]
[CG || RMM-DIIS]
[density || potential]
[ALPHA real alpha default 0.25]
[ITERATIONS integer inner_iterations default 5]
[OUTER_ITERATIONS integer outer_iterations default 0]
SIMULATION_CELL ... (see input description) END
DPLOT ... (see input description) END
@ -202,7 +210,11 @@ The following list describes the keywords contained in the PSPW input block.
\item ALLOW\_TRANSLATION - By default the the center of mass forces are projected out of the
computed forces. This optional keyword if specified allows the
center of mass forces to not be zero.
\item CG - optional keyword which sets the minimizer to 1
\item LMBFGS - optional keyword which sets the minimizer to 2
\item SCF - optional keyword which sets the minimizer to be a band by band minimizer. Several
options are available for setting the density or potential mixing, and the type of
Kohn-Sham minimizer.
\item SIMULATION\_CELL (see section \ref{sec:pspw_cell})
\item DPLOT (see section \ref{sec:pspw_dplot})
\item WANNIER (see section \ref{sec:pspw_wannier})
@ -1391,6 +1403,15 @@ NWPW
XC (Vosko || PBE96 || revPBE default Vosko)
DFT||ODFT||RESTRICTED||UNRESTRICTED
MULT <integer mult default 1>
CG
LMBFGS
SCF [Anderson|| simple || Broyden]
[CG || RMM-DIIS]
[density || potential]
[ALPHA real alpha default 0.25]
[ITERATIONS integer inner_iterations default 5]
[OUTER_ITERATIONS integer outer_iterations default 0]
SIMULATION_CELL ... (see input description) END
BRILLOUIN_ZONE ... (see input description) END
@ -1452,7 +1473,11 @@ The following list describes these keywords.
to enter a MONKHORST-PACK sampling of the Brillouin zone.
\item $<$smear$>$ - value for smearing broadending
\item $<$temperature$>$ - same as smear but in units of K.
\item CG - optional keyword which sets the minimizer to 1
\item LMBFGS - optional keyword which sets the minimizer to 2
\item SCF - optional keyword which sets the minimizer to be a band by band minimizer. Several
options are available for setting the density or potential mixing, and the type of
Kohn-Sham minimizer.
\end{itemize}
@ -2921,11 +2946,10 @@ task paw Car-Parrinello
\normalsize
\begin{itemize}
\item For BAND simulations you cannot use more processors than the size of the third dimension
(e.g. a 64x64x64 FFT grid can use at most 64 processors).
\item For BAND simulations the second and third dimensions of the FFT grid must be the same
(i.e. the parameters na2 and na3 must be the same for each simulation cell).
\item Wannier orbital generation only works with cubic unit cells ($\alpha=\beta=\gamma=90^o$)
\item Hybrid Functionals (e.g. PBE0, LDA-SIC) only work in PSPW.
\item Car-Parrinello QM/MM simulation only work with PSPW.
\item Fractional occupations only work for BAND simulations.
\end{itemize}