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Date: Wed, 07 Feb 2007 10:36:56 -0800
From: Eric Bylaska <eric.bylaska@pnl.gov>
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To: Francesco Pietra <chiendarret@yahoo.com>
CC: users nwchem <nwchem-users@emsl.pnl.gov>
Subject: Re: [NWCHEM] NWPW
References: <568189.95159.qm@web58911.mail.re1.yahoo.com>
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Francesco,

    The following type of input can be used to define a unit cell for an 
isolated molecule.  I've included some optional
input parameters as comments, "# ..."

   If you want to see the code that generates the unit cell and ngrid 
look at the subroutines control_ngrid_default, control_find_box,..., in 
the file nwchem/src/nwpw/nwpwlib/control.F


                                Hope that helps
                                Eric

Title "Automatically determine unitcell and ngrid"

start unitcell_test

memory 900 mb

#permanent_dir ./perm
#scratch_dir      ./perm

geometry
.... your geometry here....
end

nwpw
   simulation_cell
     boundary_conditions aperiodic
      #box_delta 5.0               #defines the minimum distance bohrs 
from molecule edge to cell boundary
      #box_orient                   #if set the unit cell will orient 
itself along moments of inertia
      #box_different_lengths  #if set the unit cell will try to use 
different side lengths
   end
   energy_cutoff 40.0  #in units of Hartrees, default is 30.0 Hartrees 
(40Hartrees=80Ry)
   xc pbe96                 #note only LDA and PBE96, revPBE, and PBE0 
are currently available with pspw
   mapping 2               #use a 2d-hilbert FFT- allows different 
values for ngrid. Default FFT requires ngrid(2)==ngrid(3)
end
#set nwpw:lcao_skip .true.
task pspw energy

Francesco Pietra wrote:
> Hi all:
> I have not found on internet a guidance as to setting
> the pspw module (ch. 36.7 of manual, simulation-cell,
> boundary-conditions, SC, ngrid and what else needed)
> for large organic molecules (not polymers, just 100
> atoms, or so, without repeating units). Are any
> indications available?
>
> Thanks
> francesco pietra
>
>
>
>  
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