CCL: Input file NWCHEM

 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