Starting a simulation

To start the simulation goto the directory containing the input files mcphas.ini, mcphas.j, etc. and type

mcphas

to run the program generating stepwise values in a loop given by mcphas.ini (you can also press the symbol in the McPhase - Explorer window).

mcphas [file]

to run the program with an input file - file contains T ha hb hc values to be calculated if [file] is not given, xmin xmax xstep (xT xHa xHb xHc) ymin ymax ystep (yT yHa yHb yHc) is read from file mcphas.ini and phase diagram is calculated

mcphas -h

to print help and version of McPhas.

mcphas -stamax 14

end mcphas if standard deviation exceeds 14.

mcphas -a

avoid overwriting output files in results, append new results to existing files

mcphas -v

to enable verbose mode with lots of messages of McPhas. Specifically the verbose mode enables the following features:

• more information is printed out,
• the q-vectors file ./results/mcphas.qvc will contain the explicit spin configurations
• the display on screen (ghostview window using ./results/.sps.eps) will be updated not only when a H-T point has been finished but always when a structure with smaller free energy has been stabilised

mcphasit

to start mcphase in commandline mode without opening any window

Exercises:

• Look at the input files for McPhase given in the directory examples/ndcu2b_new. How many atoms are contained in the crystallographic basis ?
• Start the simulation by typing the command mcphas.