From owner-nwchem-users@emsl.pnl.gov Mon Sep 13 12:15:07 2004
Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1])
	by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i8DJF6gm022695
	for <nwchem-users-outgoing@odyssey.emsl.pnl.gov>; Mon, 13 Sep 2004 12:15:06 -0700 (PDT)
Received: (from majordom@localhost)
	by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i8DJF6sq022694
	for nwchem-users-outgoing; Mon, 13 Sep 2004 12:15:06 -0700 (PDT)
Date: Mon, 13 Sep 2004 12:15:04 -0700
From: "Bylaska, Eric J" <Eric.Bylaska@pnl.gov>
Subject: RE: pspw results visualization
To: Szieberth Denes <dino@iris.inc.bme.hu>
Cc: nwchem-users@emsl.pnl.gov
Message-id: <AF293AF0A07C8A44A6098DA99D03713008A0A1@pnlmse24.pnl.gov>
MIME-version: 1.0
X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0
Content-type: text/plain; charset=US-ASCII
Thread-Topic: pspw results visualization
thread-index: AcSZhsaq0JuB2URxQV2vhuPFFIJ8iAAPmJDA
Content-class: urn:content-classes:message
X-MS-Has-Attach: 
X-MS-TNEF-Correlator: 
X-OriginalArrivalTime: 13 Sep 2004 19:15:07.0006 (UTC)
 FILETIME=[FAE3D9E0:01C499C5]
Content-Transfer-Encoding: 8bit
X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id i8DJF5gm022691
Sender: owner-nwchem-users@emsl.pnl.gov
Precedence: bulk

Hi,

	I'm not exactly sure what your asking for, but, you can generate
CIF files by adding the following
Line to your input

set nwpw:cif_filename filename


							Eric Bylaska


Example input for diamond:

title "Diamond  unitcell optimization - 8 atom cubic cell"

start C8.crystal

#**** Enter the experimental geometry using fractional coordinates ****
geometry units angstroms center noautosym noautoz print
  system crystal
    lat_a 3.57d0  
    lat_b 3.57d0
    lat_c 3.57d0
    alpha 90.0d0
    beta  90.0d0
    gamma 90.0d0
  end
C     -0.50000d0  -0.50000d0  -0.50000d0
C      0.00000d0   0.00000d0  -0.50000d0
C      0.00000d0  -0.50000d0   0.00000d0
C     -0.50000d0   0.00000d0   0.00000d0
C     -0.25000d0  -0.25000d0  -0.25000d0
C      0.25000d0   0.25000d0  -0.25000d0
C      0.25000d0  -0.25000d0   0.25000d0
C     -0.25000d0   0.25000d0   0.25000d0
end

#***** setup the nwpw gamma point code ****
nwpw
   simulation_cell
     ngrid 16 16 16
   end
   ewald_ncut 8
   ewald_rcut 3.0
   energy_cutoff 56.0
end
set nwpw:minimizer 2                 # use lmbfgs minimizer
set nwpw:excited_ne 8 0              # include 8 virtual orbitals
set nwpw:cif_filename diamond.00     # create CIF file
task pspw energy


nwpw
   simulation_cell
     ngrid 24 24 24
   end
end
task pspw energy


##### unit cell optimization using driver #####
driver
   clear
end
set nwpw:cif_filename diamond.01  # create CIF file
set includestress .true.          # tell driver to optimize unit cell
task pspw optimize



-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Szieberth
Denes
Sent: Monday, September 13, 2004 4:32 AM
To: nwchem-users@emsl.pnl.gov
Subject: pspw results visualization




Hi,
Is there a graphics software to visualize the results of plane wave
calculations? I can display the geometry of the unit cell with any
molecule viewer from the cartesian coordinates the output prints and
make a plot of the electron density with opendx with the help of the
dplot module, but it'd be nice to have a viewer which can directly
process the output file and display a crystal by multiplying the unit
cell.

cheers,

Denes Szieberth
Department of Inorganic Chemistry
Budapest University of TRechnology and Economics