Starting a simulation
To start the simulation goto the directory containing the
input files mcphas.ini, mcphas.j, etc. and type
- 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
- to start mcphase in commandline mode without opening any window
- 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.