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 -doeps
- refine strain epsilon using elastic and magnetoelastic constants
see section 11 for how to enter these constants into mcphas.j
- 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
- mcphas -prefix 001
- try to read files starting with 001, e.g.
001mcphas.ini, if these exist, otherwise take
standard input files, check if in mcphas.ini there are
parameters such as 001xmin and use those. Output goes to files
results/001mcphas*.* (option for parallel processes)
- mcphas -read 001
- try to read output files of previous calculation starting
with 001, e.g. results/001mcphas.fum, if these exist, and if
the x-y-T-Ha-Hb-Hc point is found and the calculation was stable
(i.e. free energy in results/001mcphas.fum not zero do not
recalculate it but take results from this previous calculation
and store those. Option to recalculate nonstable points only.
- 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.
