diff --git a/doc/user/pspw.tex b/doc/user/pspw.tex index 048af20cce..8cae31db36 100644 --- a/doc/user/pspw.tex +++ b/doc/user/pspw.tex @@ -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 + 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}