How to run CRYSTAL03

The CRYSTAL package consists of 2 programs:

Two scripts are supplied to control the execution:

For visualizing full information on usage modes, type the script name without parameters.

File name extension are interpreted by the scripts according to the following rules:

.d12 wave function calculation input (program crystal)
.out wf calculation printed output file (it may be modified by setting environment variable $OUTFILE)
.d3 properties calculation input (program properties)
.outp properties calculation output file (it may be modified by setting environment variable)
.ps postscript file - written by one of the programs of the package Crgra2003
.maps maps03 control file (see Crgra2003)
.band band03 control file (see Crgra2003)
.doss doss03 control file (see Crgra2003

The scripts refer to environment variables defined  as described  in  "installation instructions".

runcry03

Usage:

runcry03 inpfilename  [wf_filename]

This script controls a CRYSTAL run

The program crystal is executed for wave function and total energy calculation (and geometry optimization, if required). 
If execution is successful, and an input file with the same name of the crystal input file (inpfilename.d12), but extension d3 (inpfilename.d3), is present, the program properties is executed.

inpfilename.d12 crystal HF/KS wave function calculation input deck
[wf_filename.f9] (optional) wave function data from a previous run - see "SCF", keyword GUESSF/P 
[inpfilename.d3] (optional) properties  input deck

Results are written in : inpfilename.out

The following files (if they exist) are saved in the current directory at the end of the calculation (fort.9 is binary, all other files are formatted):

file program saved as data stored keyword
fort.9 crystal inpfilename.f9 binary wave function default, if SCF successful
fort.98 crystal inpfilename.f98 formatted w-f default, if SCF successful
fort.92 crystal inpfilename.com input for  Gaussian98  GAUSS98
fort.93 crystal inpfilename.mol input for Moldraw -  MOLDRW
fort.33 crystal inpfilename.xyz atoms coordinates  COORPRT
FINDSYM.DAT crystal inpfilename.FINDSYM input for findsym  
(Version 2.5, February 2001)		 default
fort.34 crystal inpfilename.gui GUI - crystal structure EXTPRT
fort.66 crystal inpfilename.hessopt Hessian OPTCOORD
fort.68 crystal inpfilename.allopt info for opt restart OPTCOORD

runprop03

This script controls a properties run, for the calculation of one electron properties and wave function analysis.  
The examples in the tutorials read wave function data from binary files, but it is possible to start from formatted w-f data. See CRYSTAL03 User's Manual, keyword RDFMWF.

Usage

runprop03 inpfilename [wf_filename]

inpfilename.d3 properties input file
inpfilename.f9 (default) crystal SCF wave function data
[wf_filename.f9] (optional) crystal SCF wave function data

At the end of SCF wave function data are written in fort.9, and saved as inpfilename.f9
The program properties is executed, reading input from  inpfilename.d3, and wave function from  inpfilename.f9, or wf_filename.f9, if different from inpfilename.f9. Results are written in : inpfilename.outp

Example:

runprop03 mgo

the program properties is executed. Input is read from file mgo.d3, the wave function is read from mgo.f9, output is written in mgo.outp

runprop03  band mgo

the program properties is executed. Input is read from file band.d3, the wave function is read from mgo.f9, output is written in band.outp.  This allows computing from the same wave function, stored in wf_filename.f9,  different properties in different runs, using inpfilename.d3 as input. 

Files with extensions .f9 are not modified by properties.

The following files (if they exist) are saved in the current directory at the end of the calculation:

file saved as data stored keyword
fort.98 inpfilename.f98 formatted wave function  FMWF
fort.93 inpfilename.mol input for Moldraw -  MOLDRW
fort.33 inpfilename.xyz atoms coordinates - xyz format COORPRT
fort.25 inpfilename.f25 data for visualization  BAND,DOSS,ECHG
fort.31 inpfilename.ech3 3D charge (spin) density ECH3
fort.34 inpfilename.gui GUI - crystal structure EXTPRT
fort.36 inpfilename.sym symmetry information SYMMINFO
BAND.DAT inpfilename.BAND band structure BAND
DOSS.DAT inpfilename.DOSS density of states DOSS
RHOLINE.DAT inpfilename.RHOLINE electron density profile ECHG
PPAN.DAT inpfilename.PPAN Mulliken data PPAN

Visualization of data

Geometry

Coordinates of the atoms in the primitive cell are written in xyz format in fort.33, saved as inpfilename.xyz. (keyword COORPRT; always written when OPTCOORD, geometry optimization, is active).

The program MOLDEN allows visualization of the structure. The atoms in the cell are treated as atoms in a molecule, translational symmetry is not recognized. For a better visualization the keyword SUPERCEL  can be used for visualizing larger fragments of the crystal structure.

The program MOLDRAW (run on MS-Windows only - free download from the web site) imports the printed output. It allows visualization of the cell. A number of facilities help in understanding crystal structure.

The package DLV, developed at Daresbury Laboratory, is also interfaced to the CRYSTAL package, and allows geometry and properties visualization.

Properties

The program properties writes data for visualization in fort.25, saved as inpfilename.f25. Data are in a format read by the programs of the package Crgra2003. 

Crgra2003 allows plotting of bands (keyword BAND), density of states (DOSS), and to draw contour line maps of charge density (ECHG) and electrostatic potential (POTM, CLAS). 

Three different programs are used to plot the three quantities, band03, doss03, maps0; each one selects the appropriate data in the file fort.25. They need the data file and a control file, read as standard input. The scripts band03, doss03, maps03 adopt the following convention:

 
command argument control file name of the postscript file   properties
band03 $1[.f25] $1.band $1.band03.ps   Band structure
doss03 $1[.f25] $1.doss $1.doss03.ps   Density of states
maps03 $1[.f25] $1.maps $1.maps03.ps   isovalue contour maps (charge, elect. pot.)


When fort.25 is present and not empty, scripts runcry03 and runprop03 execute maps03, doss03, band03 authomatically. 

Default control files are supplied for a first test.

See Crgra2003 User's Manual and Appendix F in CRYSTAL03 User's Manual.

Postscript files are generated, with filenames filename.maps03.ps, filename.doss03.ps, filename.band03.ps.
In the scripts there is a call to a generic postscript-viewer "gv".  Edit this call or alias it according to the proper application.

Data in standard format (xmgr, gnuplot) are written in files with extension .DAT, and saved by runcry03 and runprop03 with the names given in the previous table.

Unit of measure and constants

All constants and conversion factors from "NIST reference on constants, units, uncertainty".