A brief introduction about how to use ISLEC

ISLEC can be used to do single point calculation of a given system.
The executable file of the program is islec, and the batch file islec.sh can be used to do a batch of single point calculation.

1) How to do single point calcuation?
islec do single point calculation based on databank file and input file, so before you do calculation, you must have prepared for your databank file and input file. It is noticeable, the structure of input file dependent on the databank file you would like to use. After every thing has been OK, type the command below in you console:

./islec databank inputparameters

islec is the executable file, we suppose that you have changed you current directory to islec-X.X.X/src/; databank is the path(absolute or relative) of your databank file; inputparameters is your input parameters.

e.g. ./islec ../databank/cs4-5.db 298.15 55.51 2.0 2.0 1.0

2) How to use islec.sh?
islec.sh do single point calculation repeatedly. So you must prepare a input file before you use islec.sh, islec.sh read input parameters from the file. After every thing has been OK, type the command below in you console:

./islec.sh databank inputfile

the example input file is like:
298.15 55.51 2.0 2.0 1.0
298.15 55.51 3.0 4.0 1.0
298.15 55.51 4.0 4.0 2.0
........................

there is no max limit about the number of the single point. Every single point as a single line.

e.g. ./islec.sh ../databank/cs-5.db ../input/input-mgclso41