Command line options

There are two ways to run the program. The first is Qs -auto <number of molecules in a.u.> which will start a fully automatic run (discussed on section 5, page ), and the second is Qs <input file name> in which case the program will read the parameters from the defined file. In some cases you will have to give Qs -force <input file name> to tell QS to bypass some of the tests that it makes concerning the size of the array for FFT, or the molecular dimensions, etc.

Note that when QS is run in the automatic mode, it simply creates a parameter file with the name Qs_auto.in which is then treated as if supplied by the user. If this first attempt fails to find a convincing solution, you can modify this Qs_auto.in file to try some other annealing schedules.