From owner-chemistry@ccl.net Mon Apr 16 15:44:01 2012
From: "Van Dam, Hubertus J HubertusJJ.vanDam _ pnnl.gov" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: Input file NWCHEM
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X-Original-From: "Van Dam, Hubertus J" <HubertusJJ.vanDam .. pnnl.gov>
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Date: Mon, 16 Apr 2012 12:08:03 -0700
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Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam,,pnnl.gov]
Hi Gregorio,

I think that you are trying combination of things that won't work. You are specifying starting geometry in fractional coordinates (by the way, your input file said "geomtry" but the keyword is "geometry") so you want to optimize a crystal structure. However, on the task line you are invoking the molecular DFT module. This will not work.

Instead I recommend using the plane wave DFT module for this type of calculation. The corresponding task directive is "task pspw optimize". If you want to know more details please look at: http://www.nwchem-sw.org/index.php/Release61:Plane-Wave_Density_Functional_Theory#NWPW_Tutorial_1:_S2_dimer_examples_with_PSPW . Also the QA directory in NWChem has some test cases that demonstrate this capability (see for example pspw_SiC.nw).

I hope this helps. If you have any further questions I encourage you to post them on the NWChem for a at http://www.nwchem-sw.org/index.php/Special:AWCforum. Anyway I hope this fixes your problem.

Best wishes,

     Huub


-----Original Message-----
> From: owner-chemistry+hubertus.vandam==pnnl.gov:+:ccl.net [mailto:owner-chemistry+hubertus.vandam==pnnl.gov:+:ccl.net] On Behalf Of Gregorio García Moreno gjgarcia^ujaen.es
Sent: Monday, April 16, 2012 9:35 AM
To: Van Dam, Hubertus J
Subject: CCL: Input file NWCHEM


Sent to CCL by: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= [gjgarcia^-^ujaen.es] Dear CCL subscribers I'm a new user of NWCHEM program, I'm interested to optimize a crystal structure (from experimental data) using this program. I think  that (see below) I have the basic input file to start. could anyone help me? 
Tell me if I forgot some keyword or something.

Thanks in advance

Gregorio


start compound1_1

title "Optimización estructura cristalina compuesto 1"

# Celdilla unidad mas geometria en coordenadas fraccionarias 
geomtry units angstrom  # in fractional units
S     0.3863     0.684562    0.14793
O     0.4324    0.25897     0.0335
.....
system crystal
lat_a 10.652 lat_b 7.028 lat_c 8.36
alpha 90.0 beta 90.0 gamma 90.0
end

basis
* library 6-31g*
end

dft
iterations 600
m06-2x
end

grid  #
fine
end

task dft optimize  #http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt