Reading a structure optimization output file

MOLDRAW reads the .OUT output CRYSTAL03 file resulting from single point energy calculation and structure optimization (unit cell parameters and/or atomic fractional coordinates) calculations by the Imp CRY03 keyword of the MOLDRAW toolbar.

Once a CRYSTAL03 structure optimization file is read, each structure is saved as a CRY_nn.MOL file in the TMP_P directory of the local directory. The nn digit identifies the nn structure in the optimization process. 

MOLDRAW steps through each structure to follow the change in geometry and unit cell parameters due to energy minimization. The reported total energy always refers to the unit cell content.

For the crystalline systems, either bulk or slab, are supported. A geometry optimization sequence can be re-opened without converting again the CRYSTAL03 output file by the (File--->Open sequence...) menu and selecting the file CRY_SEQ.SEQ which is located in the TMP_P directory.

The forward/backward buttons allow to view the sequence of the structures in a continuos process, as in a movie. Each structure is also saved as a MOL file in the TMP_P subdirectory. For instance, if the name of the original CRYSTAL file is quartz.out and three structures are present as a result of the optimization then three files named cry_01.mol, cry_02.mol and cry_03.mol are written in the TMP_P directory.

Four ASCII files are also written called:   Quartz.out_DISPLMAX_graph.dat Quartz.out_ENERGY_graph.dat Quartz.out_FORCEMAX_graph.dat Quartz.out_FORCERMS_graph.dat   each containing the corresponding data from the ab-initio calculation in a format ready to be used by any plotting programs.   A given structure can also be visualized by clicking each red dot on any curve.   Hydrogen bond contacts can be turned on/off by selecting the proper option button. In this case a larger portion of the quartz crystal has been chosen (a=3, b=2, c=1) and cell border have been included.

The various structures in the sequence can also be saved as PovRay files to be processed by the PovRay program. In this case files named cry_01.pov, cry_02.pov to cry_09.pov are written in the TMP_P directory to be processed by the PovRay program. To see how to trasform a sequence of PovRay files in an AVI movie please click this link.

A geometry optimization sequence can be re-opened without converting again the CRYSTAL output file by the (File--->Open sequence...) menu and selecting the file CRY_SEQ.SEQ file  located in the TMP_P directory.

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